Daily Papers

Counterfactual statements describe events that did not or cannot take place. We consider the problem of counterfactual detection (CFD) in product reviews. For this purpose, we annotate a multilingual CFD dataset from Amazon product reviews covering counterfactual statements written in English, German, and Japanese languages. The dataset is unique as it contains counterfactuals in multiple languages, covers a new application area of e-commerce reviews, and provides high quality professional annotations. We train CFD models using different text representation methods and classifiers. We find that these models are robust against the selectional biases introduced due to cue phrase-based sentence selection. Moreover, our CFD dataset is compatible with prior datasets and can be merged to learn accurate CFD models. Applying machine translation on English counterfactual examples to create multilingual data performs poorly, demonstrating the language-specificity of this problem, which has been ignored so far.

Visual counterfactual explanation (CF) methods modify image concepts, e.g, shape, to change a prediction to a predefined outcome while closely resembling the original query image. Unlike self-explainable models (SEMs) and heatmap techniques, they grant users the ability to examine hypothetical "what-if" scenarios. Previous CF methods either entail post-hoc training, limiting the balance between transparency and CF quality, or demand optimization during inference. To bridge the gap between transparent SEMs and CF methods, we introduce the GdVAE, a self-explainable model based on a conditional variational autoencoder (CVAE), featuring a Gaussian discriminant analysis (GDA) classifier and integrated CF explanations. Full transparency is achieved through a generative classifier that leverages class-specific prototypes for the downstream task and a closed-form solution for CFs in the latent space. The consistency of CFs is improved by regularizing the latent space with the explainer function. Extensive comparisons with existing approaches affirm the effectiveness of our method in producing high-quality CF explanations while preserving transparency. Code and models are public.

An essential and challenging problem in causal inference is causal effect estimation from observational data. The problem becomes more difficult with the presence of unobserved confounding variables. The front-door adjustment is a practical approach for dealing with unobserved confounding variables. However, the restriction for the standard front-door adjustment is difficult to satisfy in practice. In this paper, we relax some of the restrictions by proposing the concept of conditional front-door (CFD) adjustment and develop the theorem that guarantees the causal effect identifiability of CFD adjustment. Furthermore, as it is often impossible for a CFD variable to be given in practice, it is desirable to learn it from data. By leveraging the ability of deep generative models, we propose CFDiVAE to learn the representation of the CFD adjustment variable directly from data with the identifiable Variational AutoEncoder and formally prove the model identifiability. Extensive experiments on synthetic datasets validate the effectiveness of CFDiVAE and its superiority over existing methods. The experiments also show that the performance of CFDiVAE is less sensitive to the causal strength of unobserved confounding variables. We further apply CFDiVAE to a real-world dataset to demonstrate its potential application.

We introduce Multi-Objective Counterfactuals for Design (MCD), a novel method for counterfactual optimization in design problems. Counterfactuals are hypothetical situations that can lead to a different decision or choice. In this paper, the authors frame the counterfactual search problem as a design recommendation tool that can help identify modifications to a design, leading to better functional performance. MCD improves upon existing counterfactual search methods by supporting multi-objective queries, which are crucial in design problems, and by decoupling the counterfactual search and sampling processes, thus enhancing efficiency and facilitating objective tradeoff visualization. The paper demonstrates MCD's core functionality using a two-dimensional test case, followed by three case studies of bicycle design that showcase MCD's effectiveness in real-world design problems. In the first case study, MCD excels at recommending modifications to query designs that can significantly enhance functional performance, such as weight savings and improvements to the structural safety factor. The second case study demonstrates that MCD can work with a pre-trained language model to suggest design changes based on a subjective text prompt effectively. Lastly, the authors task MCD with increasing a query design's similarity to a target image and text prompt while simultaneously reducing weight and improving structural performance, demonstrating MCD's performance on a complex multimodal query. Overall, MCD has the potential to provide valuable recommendations for practitioners and design automation researchers looking for answers to their ``What if'' questions by exploring hypothetical design modifications and their impact on multiple design objectives. The code, test problems, and datasets used in the paper are available to the public at decode.mit.edu/projects/counterfactuals/.

Counterfactual explanations are attracting significant attention due to the flourishing applications of machine learning models in consequential domains. A counterfactual plan consists of multiple possibilities to modify a given instance so that the model's prediction will be altered. As the predictive model can be updated subject to the future arrival of new data, a counterfactual plan may become ineffective or infeasible with respect to the future values of the model parameters. In this work, we study the counterfactual plans under model uncertainty, in which the distribution of the model parameters is partially prescribed using only the first- and second-moment information. First, we propose an uncertainty quantification tool to compute the lower and upper bounds of the probability of validity for any given counterfactual plan. We then provide corrective methods to adjust the counterfactual plan to improve the validity measure. The numerical experiments validate our bounds and demonstrate that our correction increases the robustness of the counterfactual plans in different real-world datasets.

In recent years, applying deep learning to solve physics problems has attracted much attention. Data-driven deep learning methods produce fast numerical operators that can learn approximate solutions to the whole system of partial differential equations (i.e., surrogate modeling). Although these neural networks may have lower accuracy than traditional numerical methods, they, once trained, are orders of magnitude faster at inference. Hence, one crucial feature is that these operators can generalize to unseen PDE parameters without expensive re-training.In this paper, we construct CFDBench, a benchmark tailored for evaluating the generalization ability of neural operators after training in computational fluid dynamics (CFD) problems. It features four classic CFD problems: lid-driven cavity flow, laminar boundary layer flow in circular tubes, dam flows through the steps, and periodic Karman vortex street. The data contains a total of 302K frames of velocity and pressure fields, involving 739 cases with different operating condition parameters, generated with numerical methods. We evaluate the effectiveness of popular neural operators including feed-forward networks, DeepONet, FNO, U-Net, etc. on CFDBnech by predicting flows with non-periodic boundary conditions, fluid properties, and flow domain shapes that are not seen during training. Appropriate modifications were made to apply popular deep neural networks to CFDBench and enable the accommodation of more changing inputs. Empirical results on CFDBench show many baseline models have errors as high as 300% in some problems, and severe error accumulation when performing autoregressive inference. CFDBench facilitates a more comprehensive comparison between different neural operators for CFD compared to existing benchmarks.

Computational Fluid Dynamics (CFD) simulation by the numerical solution of the Navier-Stokes equations is an essential tool in a wide range of applications from engineering design to climate modeling. However, the computational cost and memory demand required by CFD codes may become very high for flows of practical interest, such as in aerodynamic shape optimization. This expense is associated with the complexity of the fluid flow governing equations, which include non-linear partial derivative terms that are of difficult solution, leading to long computational times and limiting the number of hypotheses that can be tested during the process of iterative design. Therefore, we propose DeepCFD: a convolutional neural network (CNN) based model that efficiently approximates solutions for the problem of non-uniform steady laminar flows. The proposed model is able to learn complete solutions of the Navier-Stokes equations, for both velocity and pressure fields, directly from ground-truth data generated using a state-of-the-art CFD code. Using DeepCFD, we found a speedup of up to 3 orders of magnitude compared to the standard CFD approach at a cost of low error rates.

Answering counterfactual queries has many important applications such as knowledge discovery and explainability, but is challenging when causal variables are unobserved and we only see a projection onto an observation space, for instance, image pixels. One approach is to recover the latent Structural Causal Model (SCM), but this typically needs unrealistic assumptions, such as linearity of the causal mechanisms. Another approach is to use na\"ive ML approximations, such as generative models, to generate counterfactual samples; however, these lack guarantees of accuracy. In this work, we strive to strike a balance between practicality and theoretical guarantees by focusing on a specific type of causal query called domain counterfactuals, which hypothesizes what a sample would have looked like if it had been generated in a different domain (or environment). Concretely, by only assuming invertibility, sparse domain interventions and access to observational data from different domains, we aim to improve domain counterfactual estimation both theoretically and practically with less restrictive assumptions. We define domain counterfactually equivalent models and prove necessary and sufficient properties for equivalent models that provide a tight characterization of the domain counterfactual equivalence classes. Building upon this result, we prove that every equivalence class contains a model where all intervened variables are at the end when topologically sorted by the causal DAG. This surprising result suggests that a model design that only allows intervention in the last k latent variables may improve model estimation for counterfactuals. We then test this model design on extensive simulated and image-based experiments which show the sparse canonical model indeed improves counterfactual estimation over baseline non-sparse models.

Despite increasing progress in development of methods for generating visual counterfactual explanations, especially with the recent rise of Denoising Diffusion Probabilistic Models, previous works consider them as an entirely local technique. In this work, we take the first step at globalizing them. Specifically, we discover that the latent space of Diffusion Autoencoders encodes the inference process of a given classifier in the form of global directions. We propose a novel proxy-based approach that discovers two types of these directions with the use of only single image in an entirely black-box manner. Precisely, g-directions allow for flipping the decision of a given classifier on an entire dataset of images, while h-directions further increase the diversity of explanations. We refer to them in general as Global Counterfactual Directions (GCDs). Moreover, we show that GCDs can be naturally combined with Latent Integrated Gradients resulting in a new black-box attribution method, while simultaneously enhancing the understanding of counterfactual explanations. We validate our approach on existing benchmarks and show that it generalizes to real-world use-cases.

While deep learning has led to huge progress in complex image classification tasks like ImageNet, unexpected failure modes, e.g. via spurious features, call into question how reliably these classifiers work in the wild. Furthermore, for safety-critical tasks the black-box nature of their decisions is problematic, and explanations or at least methods which make decisions plausible are needed urgently. In this paper, we address these problems by generating images that optimize a classifier-derived objective using a framework for guided image generation. We analyze the decisions of image classifiers by visual counterfactual explanations (VCEs), detection of systematic mistakes by analyzing images where classifiers maximally disagree, and visualization of neurons and spurious features. In this way, we validate existing observations, e.g. the shape bias of adversarially robust models, as well as novel failure modes, e.g. systematic errors of zero-shot CLIP classifiers. Moreover, our VCEs outperform previous work while being more versatile.

Counterfactual data augmentation has recently emerged as a method to mitigate confounding biases in the training data for a machine learning model. These biases, such as spurious correlations, arise due to various observed and unobserved confounding variables in the data generation process. In this paper, we formally analyze how confounding biases impact downstream classifiers and present a causal viewpoint to the solutions based on counterfactual data augmentation. We explore how removing confounding biases serves as a means to learn invariant features, ultimately aiding in generalization beyond the observed data distribution. Additionally, we present a straightforward yet powerful algorithm for generating counterfactual images, which effectively mitigates the influence of confounding effects on downstream classifiers. Through experiments on MNIST variants and the CelebA datasets, we demonstrate the effectiveness and practicality of our approach.

Deep learning models are challenged by the distribution shift between the training data and test data. Recently, the large models pre-trained on diverse data have demonstrated unprecedented robustness to various distribution shifts. However, fine-tuning these models can lead to a trade-off between in-distribution (ID) performance and out-of-distribution (OOD) robustness. Existing methods for tackling this trade-off do not explicitly address the OOD robustness problem. In this paper, based on causal analysis of the aforementioned problems, we propose a novel fine-tuning method, which uses masked images as counterfactual samples that help improve the robustness of the fine-tuning model. Specifically, we mask either the semantics-related or semantics-unrelated patches of the images based on class activation map to break the spurious correlation, and refill the masked patches with patches from other images. The resulting counterfactual samples are used in feature-based distillation with the pre-trained model. Extensive experiments verify that regularizing the fine-tuning with the proposed masked images can achieve a better trade-off between ID and OOD performance, surpassing previous methods on the OOD performance. Our code is available at https://github.com/Coxy7/robust-finetuning.

Counterfactual explanations is one of the post-hoc methods used to provide explainability to machine learning models that have been attracting attention in recent years. Most examples in the literature, address the problem of generating post-hoc explanations for black-box machine learning models after the rejection of a loan application. In contrast, in this work, we investigate mathematical programming formulations for scorecard models, a type of interpretable model predominant within the banking industry for lending. The proposed mixed-integer programming formulations combine objective functions to ensure close, realistic and sparse counterfactuals using multi-objective optimization techniques for a binary, probability or continuous outcome. Moreover, we extend these formulations to generate multiple optimal counterfactuals simultaneously while guaranteeing diversity. Experiments on two real-world datasets confirm that the presented approach can generate optimal diverse counterfactuals addressing desired properties with assumable CPU times for practice use.

We propose PROSE-FD, a zero-shot multimodal PDE foundational model for simultaneous prediction of heterogeneous two-dimensional physical systems related to distinct fluid dynamics settings. These systems include shallow water equations and the Navier-Stokes equations with incompressible and compressible flow, regular and complex geometries, and different buoyancy settings. This work presents a new transformer-based multi-operator learning approach that fuses symbolic information to perform operator-based data prediction, i.e. non-autoregressive. By incorporating multiple modalities in the inputs, the PDE foundation model builds in a pathway for including mathematical descriptions of the physical behavior. We pre-train our foundation model on 6 parametric families of equations collected from 13 datasets, including over 60K trajectories. Our model outperforms popular operator learning, computer vision, and multi-physics models, in benchmark forward prediction tasks. We test our architecture choices with ablation studies.

The ability to understand physical dynamics is critical for agents to act in the world. Here, we use Counterfactual World Modeling (CWM) to extract vision structures for dynamics understanding. CWM uses a temporally-factored masking policy for masked prediction of video data without annotations. This policy enables highly effective "counterfactual prompting" of the predictor, allowing a spectrum of visual structures to be extracted from a single pre-trained predictor without finetuning on annotated datasets. We demonstrate that these structures are useful for physical dynamics understanding, allowing CWM to achieve the state-of-the-art performance on the Physion benchmark.

Counterfactual explanations and adversarial attacks have a related goal: flipping output labels with minimal perturbations regardless of their characteristics. Yet, adversarial attacks cannot be used directly in a counterfactual explanation perspective, as such perturbations are perceived as noise and not as actionable and understandable image modifications. Building on the robust learning literature, this paper proposes an elegant method to turn adversarial attacks into semantically meaningful perturbations, without modifying the classifiers to explain. The proposed approach hypothesizes that Denoising Diffusion Probabilistic Models are excellent regularizers for avoiding high-frequency and out-of-distribution perturbations when generating adversarial attacks. The paper's key idea is to build attacks through a diffusion model to polish them. This allows studying the target model regardless of its robustification level. Extensive experimentation shows the advantages of our counterfactual explanation approach over current State-of-the-Art in multiple testbeds.

Surrogate models are necessary to optimize meaningful quantities in physical dynamics as their recursive numerical resolutions are often prohibitively expensive. It is mainly the case for fluid dynamics and the resolution of Navier-Stokes equations. However, despite the fast-growing field of data-driven models for physical systems, reference datasets representing real-world phenomena are lacking. In this work, we develop AirfRANS, a dataset for studying the two-dimensional incompressible steady-state Reynolds-Averaged Navier-Stokes equations over airfoils at a subsonic regime and for different angles of attacks. We also introduce metrics on the stress forces at the surface of geometries and visualization of boundary layers to assess the capabilities of models to accurately predict the meaningful information of the problem. Finally, we propose deep learning baselines on four machine learning tasks to study AirfRANS under different constraints for generalization considerations: big and scarce data regime, Reynolds number, and angle of attack extrapolation.

This paper presents a new open-source high-fidelity dataset for Machine Learning (ML) containing 355 geometric variants of the Windsor body, to help the development and testing of ML surrogate models for external automotive aerodynamics. Each Computational Fluid Dynamics (CFD) simulation was run with a GPU-native high-fidelity Wall-Modeled Large-Eddy Simulations (WMLES) using a Cartesian immersed-boundary method using more than 280M cells to ensure the greatest possible accuracy. The dataset contains geometry variants that exhibits a wide range of flow characteristics that are representative of those observed on road-cars. The dataset itself contains the 3D time-averaged volume & boundary data as well as the geometry and force & moment coefficients. This paper discusses the validation of the underlying CFD methods as well as contents and structure of the dataset. To the authors knowledge, this represents the first, large-scale high-fidelity CFD dataset for the Windsor body with a permissive open-source license (CC-BY-SA).

There is an emerging interest in generating robust counterfactual explanations that would remain valid if the model is updated or changed even slightly. Towards finding robust counterfactuals, existing literature often assumes that the original model m and the new model M are bounded in the parameter space, i.e., |Params(M){-}Params(m)|{<}Delta. However, models can often change significantly in the parameter space with little to no change in their predictions or accuracy on the given dataset. In this work, we introduce a mathematical abstraction termed naturally-occurring model change, which allows for arbitrary changes in the parameter space such that the change in predictions on points that lie on the data manifold is limited. Next, we propose a measure -- that we call Stability -- to quantify the robustness of counterfactuals to potential model changes for differentiable models, e.g., neural networks. Our main contribution is to show that counterfactuals with sufficiently high value of Stability as defined by our measure will remain valid after potential ``naturally-occurring'' model changes with high probability (leveraging concentration bounds for Lipschitz function of independent Gaussians). Since our quantification depends on the local Lipschitz constant around a data point which is not always available, we also examine practical relaxations of our proposed measure and demonstrate experimentally how they can be incorporated to find robust counterfactuals for neural networks that are close, realistic, and remain valid after potential model changes.

Nowadays, deep vision models are being widely deployed in safety-critical applications, e.g., autonomous driving, and explainability of such models is becoming a pressing concern. Among explanation methods, counterfactual explanations aim to find minimal and interpretable changes to the input image that would also change the output of the model to be explained. Such explanations point end-users at the main factors that impact the decision of the model. However, previous methods struggle to explain decision models trained on images with many objects, e.g., urban scenes, which are more difficult to work with but also arguably more critical to explain. In this work, we propose to tackle this issue with an object-centric framework for counterfactual explanation generation. Our method, inspired by recent generative modeling works, encodes the query image into a latent space that is structured in a way to ease object-level manipulations. Doing so, it provides the end-user with control over which search directions (e.g., spatial displacement of objects, style modification, etc.) are to be explored during the counterfactual generation. We conduct a set of experiments on counterfactual explanation benchmarks for driving scenes, and we show that our method can be adapted beyond classification, e.g., to explain semantic segmentation models. To complete our analysis, we design and run a user study that measures the usefulness of counterfactual explanations in understanding a decision model. Code is available at https://github.com/valeoai/OCTET.

When it comes to deploying deep vision models, the behavior of these systems must be explicable to ensure confidence in their reliability and fairness. A common approach to evaluate deep learning models is to build a labeled test set with attributes of interest and assess how well it performs. However, creating a balanced test set (i.e., one that is uniformly sampled over all the important traits) is often time-consuming, expensive, and prone to mistakes. The question we try to address is: can we evaluate the sensitivity of deep learning models to arbitrary visual attributes without an annotated test set? This paper argues the case that Zero-shot Model Diagnosis (ZOOM) is possible without the need for a test set nor labeling. To avoid the need for test sets, our system relies on a generative model and CLIP. The key idea is enabling the user to select a set of prompts (relevant to the problem) and our system will automatically search for semantic counterfactual images (i.e., synthesized images that flip the prediction in the case of a binary classifier) using the generative model. We evaluate several visual tasks (classification, key-point detection, and segmentation) in multiple visual domains to demonstrate the viability of our methodology. Extensive experiments demonstrate that our method is capable of producing counterfactual images and offering sensitivity analysis for model diagnosis without the need for a test set.

The development of Machine Learning (ML) methods for Computational Fluid Dynamics (CFD) is currently limited by the lack of openly available training data. This paper presents a new open-source dataset comprising of high fidelity, scale-resolving CFD simulations of 500 geometric variations of the Ahmed Car Body - a simplified car-like shape that exhibits many of the flow topologies that are present on bluff bodies such as road vehicles. The dataset contains simulation results that exhibit a broad set of fundamental flow physics such as geometry and pressure-induced flow separation as well as 3D vortical structures. Each variation of the Ahmed car body were run using a high-fidelity, time-accurate, hybrid Reynolds-Averaged Navier-Stokes (RANS) - Large-Eddy Simulation (LES) turbulence modelling approach using the open-source CFD code OpenFOAM. The dataset contains boundary, volume, geometry, and time-averaged forces/moments in widely used open-source formats. In addition, the OpenFOAM case setup is provided so that others can reproduce or extend the dataset. This represents to the authors knowledge, the first open-source large-scale dataset using high-fidelity CFD methods for the widely used Ahmed car body that is available to freely download with a permissive license (CC-BY-SA).

Simulations of turbulent flows in 3D are one of the most expensive simulations in computational fluid dynamics (CFD). Many works have been written on surrogate models to replace numerical solvers for fluid flows with faster, learned, autoregressive models. However, the intricacies of turbulence in three dimensions necessitate training these models with very small time steps, while generating realistic flow states requires either long roll-outs with many steps and significant error accumulation or starting from a known, realistic flow state - something we aimed to avoid in the first place. Instead, we propose to approach turbulent flow simulation as a generative task directly learning the manifold of all possible turbulent flow states without relying on any initial flow state. For our experiments, we introduce a challenging 3D turbulence dataset of high-resolution flows and detailed vortex structures caused by various objects and derive two novel sample evaluation metrics for turbulent flows. On this dataset, we show that our generative model captures the distribution of turbulent flows caused by unseen objects and generates high-quality, realistic samples amenable for downstream applications without access to any initial state.

Modern techniques for physical simulations rely on numerical schemes and mesh-refinement methods to address trade-offs between precision and complexity, but these handcrafted solutions are tedious and require high computational power. Data-driven methods based on large-scale machine learning promise high adaptivity by integrating long-range dependencies more directly and efficiently. In this work, we focus on fluid dynamics and address the shortcomings of a large part of the literature, which are based on fixed support for computations and predictions in the form of regular or irregular grids. We propose a novel setup to perform predictions in a continuous spatial and temporal domain while being trained on sparse observations. We formulate the task as a double observation problem and propose a solution with two interlinked dynamical systems defined on, respectively, the sparse positions and the continuous domain, which allows to forecast and interpolate a solution from the initial condition. Our practical implementation involves recurrent GNNs and a spatio-temporal attention observer capable of interpolating the solution at arbitrary locations. Our model not only generalizes to new initial conditions (as standard auto-regressive models do) but also performs evaluation at arbitrary space and time locations. We evaluate on three standard datasets in fluid dynamics and compare to strong baselines, which are outperformed both in classical settings and in the extended new task requiring continuous predictions.

Machine Learning (ML) has the potential to revolutionise the field of automotive aerodynamics, enabling split-second flow predictions early in the design process. However, the lack of open-source training data for realistic road cars, using high-fidelity CFD methods, represents a barrier to their development. To address this, a high-fidelity open-source (CC-BY-SA) public dataset for automotive aerodynamics has been generated, based on 500 parametrically morphed variants of the widely-used DrivAer notchback generic vehicle. Mesh generation and scale-resolving CFD was executed using consistent and validated automatic workflows representative of the industrial state-of-the-art. Geometries and rich aerodynamic data are published in open-source formats. To our knowledge, this is the first large, public-domain dataset for complex automotive configurations generated using high-fidelity CFD.

This paper presents a way of enhancing the reliability of Large Multimodal Models (LMMs) in addressing hallucination effects, where models generate incorrect or unrelated responses. Without additional instruction tuning paradigm, we introduce Counterfactual Inception, a novel method that implants counterfactual thoughts into LMMs using carefully chosen, misaligned counterfactual keywords. This method is grounded in the concept of counterfactual thinking, a cognitive process where humans consider alternative realities and outcomes. By applying this human-like reasoning mechanism to LMMs, we aim to reduce hallucination effects and improve the models' trustworthiness. We also propose Dual-modality Verification Process (DVP), a rigorous framework for selecting optimal counterfactual keywords to trigger counterfactual thinking into LMMs, concurrently considering visual and linguistic context. Our extensive experiments across various LMMs, including both open-source and proprietary models, corroborate that our method significantly mitigates hallucination phenomena across different datasets.

In this work, we develop a technique to produce counterfactual visual explanations. Given a 'query' image I for which a vision system predicts class c, a counterfactual visual explanation identifies how I could change such that the system would output a different specified class c'. To do this, we select a 'distractor' image I' that the system predicts as class c' and identify spatial regions in I and I' such that replacing the identified region in I with the identified region in I' would push the system towards classifying I as c'. We apply our approach to multiple image classification datasets generating qualitative results showcasing the interpretability and discriminativeness of our counterfactual explanations. To explore the effectiveness of our explanations in teaching humans, we present machine teaching experiments for the task of fine-grained bird classification. We find that users trained to distinguish bird species fare better when given access to counterfactual explanations in addition to training examples.

Spectral analysis provides one of the most effective paradigms for information-preserving dimensionality reduction, as simple descriptions of naturally occurring signals are often obtained via few terms of periodic basis functions. In this work, we study deep neural networks designed to harness the structure in frequency domain for efficient learning of long-range correlations in space or time: frequency-domain models (FDMs). Existing FDMs are based on complex-valued transforms i.e. Fourier Transforms (FT), and layers that perform computation on the spectrum and input data separately. This design introduces considerable computational overhead: for each layer, a forward and inverse FT. Instead, this work introduces a blueprint for frequency domain learning through a single transform: transform once (T1). To enable efficient, direct learning in the frequency domain we derive a variance-preserving weight initialization scheme and investigate methods for frequency selection in reduced-order FDMs. Our results noticeably streamline the design process of FDMs, pruning redundant transforms, and leading to speedups of 3x to 10x that increase with data resolution and model size. We perform extensive experiments on learning the solution operator of spatio-temporal dynamics, including incompressible Navier-Stokes, turbulent flows around airfoils and high-resolution video of smoke. T1 models improve on the test performance of FDMs while requiring significantly less computation (5 hours instead of 32 for our large-scale experiment), with over 20% reduction in average predictive error across tasks.

CNN-based generative modelling has evolved to produce synthetic images indistinguishable from real images in the RGB pixel space. Recent works have observed that CNN-generated images share a systematic shortcoming in replicating high frequency Fourier spectrum decay attributes. Furthermore, these works have successfully exploited this systematic shortcoming to detect CNN-generated images reporting up to 99% accuracy across multiple state-of-the-art GAN models. In this work, we investigate the validity of assertions claiming that CNN-generated images are unable to achieve high frequency spectral decay consistency. We meticulously construct a counterexample space of high frequency spectral decay consistent CNN-generated images emerging from our handcrafted experiments using DCGAN, LSGAN, WGAN-GP and StarGAN, where we empirically show that this frequency discrepancy can be avoided by a minor architecture change in the last upsampling operation. We subsequently use images from this counterexample space to successfully bypass the recently proposed forensics detector which leverages on high frequency Fourier spectrum decay attributes for CNN-generated image detection. Through this study, we show that high frequency Fourier spectrum decay discrepancies are not inherent characteristics for existing CNN-based generative models--contrary to the belief of some existing work--, and such features are not robust to perform synthetic image detection. Our results prompt re-thinking of using high frequency Fourier spectrum decay attributes for CNN-generated image detection. Code and models are available at https://keshik6.github.io/Fourier-Discrepancies-CNN-Detection/

Learning physical simulations has been an essential and central aspect of many recent research efforts in machine learning, particularly for Navier-Stokes-based fluid mechanics. Classic numerical solvers have traditionally been computationally expensive and challenging to use in inverse problems, whereas Neural solvers aim to address both concerns through machine learning. We propose a general formulation for continuous convolutions using separable basis functions as a superset of existing methods and evaluate a large set of basis functions in the context of (a) a compressible 1D SPH simulation, (b) a weakly compressible 2D SPH simulation, and (c) an incompressible 2D SPH Simulation. We demonstrate that even and odd symmetries included in the basis functions are key aspects of stability and accuracy. Our broad evaluation shows that Fourier-based continuous convolutions outperform all other architectures regarding accuracy and generalization. Finally, using these Fourier-based networks, we show that prior inductive biases, such as window functions, are no longer necessary. An implementation of our approach, as well as complete datasets and solver implementations, is available at https://github.com/tum-pbs/SFBC.

We study counterfactual identifiability in causal models with bijective generation mechanisms (BGM), a class that generalizes several widely-used causal models in the literature. We establish their counterfactual identifiability for three common causal structures with unobserved confounding, and propose a practical learning method that casts learning a BGM as structured generative modeling. Learned BGMs enable efficient counterfactual estimation and can be obtained using a variety of deep conditional generative models. We evaluate our techniques in a visual task and demonstrate its application in a real-world video streaming simulation task.

Diffusion probabilistic models (DPMs) have become the state-of-the-art in high-quality image generation. However, DPMs have an arbitrary noisy latent space with no interpretable or controllable semantics. Although there has been significant research effort to improve image sample quality, there is little work on representation-controlled generation using diffusion models. Specifically, causal modeling and controllable counterfactual generation using DPMs is an underexplored area. In this work, we propose CausalDiffAE, a diffusion-based causal representation learning framework to enable counterfactual generation according to a specified causal model. Our key idea is to use an encoder to extract high-level semantically meaningful causal variables from high-dimensional data and model stochastic variation using reverse diffusion. We propose a causal encoding mechanism that maps high-dimensional data to causally related latent factors and parameterize the causal mechanisms among latent factors using neural networks. To enforce the disentanglement of causal variables, we formulate a variational objective and leverage auxiliary label information in a prior to regularize the latent space. We propose a DDIM-based counterfactual generation procedure subject to do-interventions. Finally, to address the limited label supervision scenario, we also study the application of CausalDiffAE when a part of the training data is unlabeled, which also enables granular control over the strength of interventions in generating counterfactuals during inference. We empirically show that CausalDiffAE learns a disentangled latent space and is capable of generating high-quality counterfactual images.

Spurious correlations in the data, where multiple cues are predictive of the target labels, often lead to a phenomenon known as simplicity bias, where a model relies on erroneous, easy-to-learn cues while ignoring reliable ones. In this work, we propose an ensemble diversification framework exploiting Diffusion Probabilistic Models (DPMs) for shortcut bias mitigation. We show that at particular training intervals, DPMs can generate images with novel feature combinations, even when trained on images displaying correlated input features. We leverage this crucial property to generate synthetic counterfactuals to increase model diversity via ensemble disagreement. We show that DPM-guided diversification is sufficient to remove dependence on primary shortcut cues, without a need for additional supervised signals. We further empirically quantify its efficacy on several diversification objectives, and finally show improved generalization and diversification performance on par with prior work that relies on auxiliary data collection.

Classifier-Free Guidance (CFG) is a widely adopted technique in diffusion/flow models to improve image fidelity and controllability. In this work, we first analytically study the effect of CFG on flow matching models trained on Gaussian mixtures where the ground-truth flow can be derived. We observe that in the early stages of training, when the flow estimation is inaccurate, CFG directs samples toward incorrect trajectories. Building on this observation, we propose CFG-Zero*, an improved CFG with two contributions: (a) optimized scale, where a scalar is optimized to correct for the inaccuracies in the estimated velocity, hence the * in the name; and (b) zero-init, which involves zeroing out the first few steps of the ODE solver. Experiments on both text-to-image (Lumina-Next, Stable Diffusion 3, and Flux) and text-to-video (Wan-2.1) generation demonstrate that CFG-Zero* consistently outperforms CFG, highlighting its effectiveness in guiding Flow Matching models. (Code is available at github.com/WeichenFan/CFG-Zero-star)

Optical flow is a fundamental technique for motion estimation, widely applied in video stabilization, interpolation, and object tracking. Traditional optical flow estimation methods rely on restrictive assumptions like brightness constancy and slow motion constraints. Recent deep learning-based flow estimations require extensive training on large domain-specific datasets, making them computationally demanding. Also, artificial intelligence (AI) advances have enabled deep learning models to take advantage of optical flow as an important feature for object tracking and motion analysis. Since optical flow is commonly encoded in HSV for visualization, its conversion to RGB for neural network processing is nonlinear and may introduce perceptual distortions. These transformations amplify the sensitivity to estimation errors, potentially affecting the predictive accuracy of the networks. To address these challenges that are influential to the performance of downstream network models, we propose Reynolds flow, a novel training-free flow estimation inspired by the Reynolds transport theorem, offering a principled approach to modeling complex motion dynamics. In addition to conventional HSV-based visualization of Reynolds flow, we also introduce an RGB-encoded representation of Reynolds flow designed to improve flow visualization and feature enhancement for neural networks. We evaluated the effectiveness of Reynolds flow in video-based tasks. Experimental results on three benchmarks, tiny object detection on UAVDB, infrared object detection on Anti-UAV, and pose estimation on GolfDB, demonstrate that networks trained with RGB-encoded Reynolds flow achieve SOTA performance, exhibiting improved robustness and efficiency across all tasks.

Causal effects are usually studied in terms of the means of counterfactual distributions, which may be insufficient in many scenarios. Given a class of densities known up to normalizing constants, we propose to model counterfactual distributions by minimizing kernel Stein discrepancies in a doubly robust manner. This enables the estimation of counterfactuals over large classes of distributions while exploiting the desired double robustness. We present a theoretical analysis of the proposed estimator, providing sufficient conditions for consistency and asymptotic normality, as well as an examination of its empirical performance.

Deep learning algorithms have shown promising results in visual question answering (VQA) tasks, but a more careful look reveals that they often do not understand the rich signal they are being fed with. To understand and better measure the generalization capabilities of VQA systems, we look at their robustness to counterfactually augmented data. Our proposed augmentations are designed to make a focused intervention on a specific property of the question such that the answer changes. Using these augmentations, we propose a new robustness measure, Robustness to Augmented Data (RAD), which measures the consistency of model predictions between original and augmented examples. Through extensive experimentation, we show that RAD, unlike classical accuracy measures, can quantify when state-of-the-art systems are not robust to counterfactuals. We find substantial failure cases which reveal that current VQA systems are still brittle. Finally, we connect between robustness and generalization, demonstrating the predictive power of RAD for performance on unseen augmentations.

Data attribution seeks to trace model outputs back to training data. With the recent development of diffusion models, data attribution has become a desired module to properly assign valuations for high-quality or copyrighted training samples, ensuring that data contributors are fairly compensated or credited. Several theoretically motivated methods have been proposed to implement data attribution, in an effort to improve the trade-off between computational scalability and effectiveness. In this work, we conduct extensive experiments and ablation studies on attributing diffusion models, specifically focusing on DDPMs trained on CIFAR-10 and CelebA, as well as a Stable Diffusion model LoRA-finetuned on ArtBench. Intriguingly, we report counter-intuitive observations that theoretically unjustified design choices for attribution empirically outperform previous baselines by a large margin, in terms of both linear datamodeling score and counterfactual evaluation. Our work presents a significantly more efficient approach for attributing diffusion models, while the unexpected findings suggest that at least in non-convex settings, constructions guided by theoretical assumptions may lead to inferior attribution performance. The code is available at https://github.com/sail-sg/D-TRAK.

Industrial anomaly detection achieves progress thanks to datasets such as MVTec-AD and VisA. However, they suf- fer from limitations in terms of the number of defect sam- ples, types of defects, and availability of real-world scenes. These constraints inhibit researchers from further exploring the performance of industrial detection with higher accuracy. To this end, we propose a new large-scale anomaly detection dataset called 3CAD, which is derived from real 3C produc- tion lines. Specifically, the proposed 3CAD includes eight different types of manufactured parts, totaling 27,039 high- resolution images labeled with pixel-level anomalies. The key features of 3CAD are that it covers anomalous regions of different sizes, multiple anomaly types, and the possibility of multiple anomalous regions and multiple anomaly types per anomaly image. This is the largest and first anomaly de- tection dataset dedicated to 3C product quality control for community exploration and development. Meanwhile, we in- troduce a simple yet effective framework for unsupervised anomaly detection: a Coarse-to-Fine detection paradigm with Recovery Guidance (CFRG). To detect small defect anoma- lies, the proposed CFRG utilizes a coarse-to-fine detection paradigm. Specifically, we utilize a heterogeneous distilla- tion model for coarse localization and then fine localiza- tion through a segmentation model. In addition, to better capture normal patterns, we introduce recovery features as guidance. Finally, we report the results of our CFRG frame- work and popular anomaly detection methods on the 3CAD dataset, demonstrating strong competitiveness and providing a highly challenging benchmark to promote the development of the anomaly detection field. Data and code are available: https://github.com/EnquanYang2022/3CAD.

Explaining multivariate time series is a compound challenge, as it requires identifying important locations in the time series and matching complex temporal patterns. Although previous saliency-based methods addressed the challenges, their perturbation may not alleviate the distribution shift issue, which is inevitable especially in heterogeneous samples. We present ContraLSP, a locally sparse model that introduces counterfactual samples to build uninformative perturbations but keeps distribution using contrastive learning. Furthermore, we incorporate sample-specific sparse gates to generate more binary-skewed and smooth masks, which easily integrate temporal trends and select the salient features parsimoniously. Empirical studies on both synthetic and real-world datasets show that ContraLSP outperforms state-of-the-art models, demonstrating a substantial improvement in explanation quality for time series data. The source code is available at https://github.com/zichuan-liu/ContraLSP.

Interpretable time series prediction is crucial for safety-critical areas such as healthcare and autonomous driving. Most existing methods focus on interpreting predictions by assigning important scores to segments of time series. In this paper, we take a different and more challenging route and aim at developing a self-interpretable model, dubbed Counterfactual Time Series (CounTS), which generates counterfactual and actionable explanations for time series predictions. Specifically, we formalize the problem of time series counterfactual explanations, establish associated evaluation protocols, and propose a variational Bayesian deep learning model equipped with counterfactual inference capability of time series abduction, action, and prediction. Compared with state-of-the-art baselines, our self-interpretable model can generate better counterfactual explanations while maintaining comparable prediction accuracy.

Transformer neural operators have recently become an effective approach for surrogate modeling of systems governed by partial differential equations (PDEs). In this paper, we introduce a modified implicit factorized transformer (IFactFormer-m) model which replaces the original chained factorized attention with parallel factorized attention. The IFactFormer-m model successfully performs long-term predictions for turbulent channel flow, whereas the original IFactFormer (IFactFormer-o), Fourier neural operator (FNO), and implicit Fourier neural operator (IFNO) exhibit a poor performance. Turbulent channel flows are simulated by direct numerical simulation using fine grids at friction Reynolds numbers Re_{tau}approx 180,395,590, and filtered to coarse grids for training neural operator. The neural operator takes the current flow field as input and predicts the flow field at the next time step, and long-term prediction is achieved in the posterior through an autoregressive approach. The results show that IFactFormer-m, compared to other neural operators and the traditional large eddy simulation (LES) methods including dynamic Smagorinsky model (DSM) and the wall-adapted local eddy-viscosity (WALE) model, reduces prediction errors in the short term, and achieves stable and accurate long-term prediction of various statistical properties and flow structures, including the energy spectrum, mean streamwise velocity, root mean square (rms) values of fluctuating velocities, Reynolds shear stress, and spatial structures of instantaneous velocity. Moreover, the trained IFactFormer-m is much faster than traditional LES methods. By analyzing the attention kernels, we elucidate the reasons why IFactFormer-m converges faster and achieves a stable and accurate long-term prediction compared to IFactFormer-o. Code and data are available at: https://github.com/huiyu-2002/IFactFormer-m.

Given the existence of various forward and inverse problems in combustion studies and applications that necessitate distinct methods for resolution, a framework to solve them in a unified way is critically needed. A promising approach is the integration of machine learning methods with governing equations of combustion systems, which exhibits superior generality and few-shot learning ability compared to purely data-driven methods. In this work, the FlamePINN-1D framework is proposed to solve the forward and inverse problems of 1D laminar flames based on physics-informed neural networks. Three cases with increasing complexity have been tested: Case 1 are freely-propagating premixed (FPP) flames with simplified physical models, while Case 2 and Case 3 are FPP and counterflow premixed (CFP) flames with detailed models, respectively. For forward problems, FlamePINN-1D aims to solve the flame fields and infer the unknown eigenvalues (such as laminar flame speeds) under the constraints of governing equations and boundary conditions. For inverse problems, FlamePINN-1D aims to reconstruct the continuous fields and infer the unknown parameters (such as transport and chemical kinetics parameters) from noisy sparse observations of the flame. Our results strongly validate these capabilities of FlamePINN-1D across various flames and working conditions. Compared to traditional methods, FlamePINN-1D is differentiable and mesh-free, exhibits no discretization errors, and is easier to implement for inverse problems. The inverse problem results also indicate the possibility of optimizing chemical mechanisms from measurements of laboratory 1D flames. Furthermore, some proposed strategies, such as hard constraints and thin-layer normalization, are proven to be essential for the robust learning of FlamePINN-1D. The code for this paper is partially available at https://github.com/CAME-THU/FlamePINN-1D.

As Reinforcement Learning (RL) agents are increasingly employed in diverse decision-making problems using reward preferences, it becomes important to ensure that policies learned by these frameworks in mapping observations to a probability distribution of the possible actions are explainable. However, there is little to no work in the systematic understanding of these complex policies in a contrastive manner, i.e., what minimal changes to the policy would improve/worsen its performance to a desired level. In this work, we present COUNTERPOL, the first framework to analyze RL policies using counterfactual explanations in the form of minimal changes to the policy that lead to the desired outcome. We do so by incorporating counterfactuals in supervised learning in RL with the target outcome regulated using desired return. We establish a theoretical connection between Counterpol and widely used trust region-based policy optimization methods in RL. Extensive empirical analysis shows the efficacy of COUNTERPOL in generating explanations for (un)learning skills while keeping close to the original policy. Our results on five different RL environments with diverse state and action spaces demonstrate the utility of counterfactual explanations, paving the way for new frontiers in designing and developing counterfactual policies.

We consider the dictionary-based ROM-net (Reduced Order Model) framework [T. Daniel, F. Casenave, N. Akkari, D. Ryckelynck, Model order reduction assisted by deep neural networks (ROM-net), Advanced modeling and Simulation in Engineering Sciences 7 (16), 2020] and summarize the underlying methodologies and their recent improvements. The main contribution of this work is the application of the complete workflow to a real-life industrial model of an elastoviscoplastic high-pressure turbine blade subjected to thermal, centrifugal and pressure loadings, for the quantification of the uncertainty on dual quantities (such as the accumulated plastic strain and the stress tensor), generated by the uncertainty on the temperature loading field. The dictionary-based ROM-net computes predictions of dual quantities of interest for 1008 Monte Carlo draws of the temperature loading field in 2 hours and 48 minutes, which corresponds to a speedup greater than 600 with respect to a reference parallel solver using domain decomposition, with a relative error in the order of 2%. Another contribution of this work consists in the derivation of a meta-model to reconstruct the dual quantities of interest over the complete mesh from their values on the reduced integration points.

Estimating motion in videos is an essential computer vision problem with many downstream applications, including controllable video generation and robotics. Current solutions are primarily trained using synthetic data or require tuning of situation-specific heuristics, which inherently limits these models' capabilities in real-world contexts. Despite recent developments in large-scale self-supervised learning from videos, leveraging such representations for motion estimation remains relatively underexplored. In this work, we develop Opt-CWM, a self-supervised technique for flow and occlusion estimation from a pre-trained next-frame prediction model. Opt-CWM works by learning to optimize counterfactual probes that extract motion information from a base video model, avoiding the need for fixed heuristics while training on unrestricted video inputs. We achieve state-of-the-art performance for motion estimation on real-world videos while requiring no labeled data.

The origin of adversarial examples is still inexplicable in research fields, and it arouses arguments from various viewpoints, albeit comprehensive investigations. In this paper, we propose a way of delving into the unexpected vulnerability in adversarially trained networks from a causal perspective, namely adversarial instrumental variable (IV) regression. By deploying it, we estimate the causal relation of adversarial prediction under an unbiased environment dissociated from unknown confounders. Our approach aims to demystify inherent causal features on adversarial examples by leveraging a zero-sum optimization game between a casual feature estimator (i.e., hypothesis model) and worst-case counterfactuals (i.e., test function) disturbing to find causal features. Through extensive analyses, we demonstrate that the estimated causal features are highly related to the correct prediction for adversarial robustness, and the counterfactuals exhibit extreme features significantly deviating from the correct prediction. In addition, we present how to effectively inoculate CAusal FEatures (CAFE) into defense networks for improving adversarial robustness.

We study the problem of model selection in causal inference, specifically for the case of conditional average treatment effect (CATE) estimation under binary treatments. Unlike model selection in machine learning, there is no perfect analogue of cross-validation as we do not observe the counterfactual potential outcome for any data point. Towards this, there have been a variety of proxy metrics proposed in the literature, that depend on auxiliary nuisance models estimated from the observed data (propensity score model, outcome regression model). However, the effectiveness of these metrics has only been studied on synthetic datasets as we can access the counterfactual data for them. We conduct an extensive empirical analysis to judge the performance of these metrics introduced in the literature, and novel ones introduced in this work, where we utilize the latest advances in generative modeling to incorporate multiple realistic datasets. Our analysis suggests novel model selection strategies based on careful hyperparameter tuning of CATE estimators and causal ensembling.

In solving partial differential equations (PDEs), Fourier Neural Operators (FNOs) have exhibited notable effectiveness compared to Convolutional Neural Networks (CNNs). This paper presents clear empirical evidence through spectral analysis to elucidate the superiority of FNO over CNNs: FNO is significantly more capable of learning low-frequencies. This empirical evidence also unveils FNO's distinct low-frequency bias, which limits FNO's effectiveness in learning high-frequency information from PDE data. To tackle this challenge, we introduce SpecBoost, an ensemble learning framework that employs multiple FNOs to better capture high-frequency information. Specifically, a secondary FNO is utilized to learn the overlooked high-frequency information from the prediction residual of the initial FNO. Experiments demonstrate that SpecBoost noticeably enhances FNO's prediction accuracy on diverse PDE applications, achieving an up to 71% improvement.

The aim of this study is to develop surrogate models for quick, accurate prediction of thrust forces generated through flapping fin propulsion for given operating conditions and fin geometries. Different network architectures and configurations are explored to model the training data separately for the lead fin and rear fin of a tandem fin setup. We progressively improve the data representation of the input parameter space for model predictions. The models are tested on three unseen fin geometries and the predictions validated with computational fluid dynamics (CFD) data. Finally, the orders of magnitude gains in computational performance of these surrogate models, compared to experimental and CFD runs, vs their tradeoff with accuracy is discussed within the context of this tandem fin configuration.

Diffusion models (DMs) excel in photorealism, image editing, and solving inverse problems, aided by classifier-free guidance and image inversion techniques. However, rectified flow models (RFMs) remain underexplored for these tasks. Existing DM-based methods often require additional training, lack generalization to pretrained latent models, underperform, and demand significant computational resources due to extensive backpropagation through ODE solvers and inversion processes. In this work, we first develop a theoretical and empirical understanding of the vector field dynamics of RFMs in efficiently guiding the denoising trajectory. Our findings reveal that we can navigate the vector field in a deterministic and gradient-free manner. Utilizing this property, we propose FlowChef, which leverages the vector field to steer the denoising trajectory for controlled image generation tasks, facilitated by gradient skipping. FlowChef is a unified framework for controlled image generation that, for the first time, simultaneously addresses classifier guidance, linear inverse problems, and image editing without the need for extra training, inversion, or intensive backpropagation. Finally, we perform extensive evaluations and show that FlowChef significantly outperforms baselines in terms of performance, memory, and time requirements, achieving new state-of-the-art results. Project Page: https://flowchef.github.io.

Large vision language models, such as CLIPs, have revolutionized modern machine learning. CLIPs have demonstrated great generalizability under distribution shifts, supported by an increasing body of literature. However, the evaluation datasets for CLIPs are variations primarily designed for ImageNet benchmarks, which may not fully reflect the extent to which CLIPs, e.g., pre-trained on LAION, robust to spurious correlations. To bridge the gap, we collect a real-world dataset called CounterAnimal that contains realistic spurious features found in animal photos. CounterAnimal consists of a) the common group: comprising animals on common backgrounds, and b) the counter group: including animals on unusual backgrounds. The performance drops from the common to counter groups quantify the reliance of models on spurious features (i.e., backgrounds) to predict the animals. We find that CLIPs trained on either LAION or the OpenAI data exhibit notable performance drops on the counter group. Surprisingly, we observe that single-modal models trained on ImageNet are more robust than CLIPs. We provide both theoretical and empirical explanations for why CLIPs still learn spurious features. Our findings suggest that distribution shifts remain an open problem for CLIPs, and one needs to be cautious about test setups when evaluating foundation models pre-trained on a significantly different scale and distribution.

We introduce a new family of physics-inspired generative models termed PFGM++ that unifies diffusion models and Poisson Flow Generative Models (PFGM). These models realize generative trajectories for N dimensional data by embedding paths in N{+}D dimensional space while still controlling the progression with a simple scalar norm of the D additional variables. The new models reduce to PFGM when D{=}1 and to diffusion models when D{to}infty. The flexibility of choosing D allows us to trade off robustness against rigidity as increasing D results in more concentrated coupling between the data and the additional variable norms. We dispense with the biased large batch field targets used in PFGM and instead provide an unbiased perturbation-based objective similar to diffusion models. To explore different choices of D, we provide a direct alignment method for transferring well-tuned hyperparameters from diffusion models (D{to} infty) to any finite D values. Our experiments show that models with finite D can be superior to previous state-of-the-art diffusion models on CIFAR-10/FFHQ 64{times}64 datasets, with FID scores of 1.91/2.43 when D{=}2048/128. In class-conditional setting, D{=}2048 yields current state-of-the-art FID of 1.74 on CIFAR-10. In addition, we demonstrate that models with smaller D exhibit improved robustness against modeling errors. Code is available at https://github.com/Newbeeer/pfgmpp

Flow models are effective at progressively generating realistic images, but they generally struggle to capture long-range dependencies during the generation process as they compress all the information from previous time steps into a single corrupted image. To address this limitation, we propose integrating autoregressive modeling -- known for its excellence in modeling complex, high-dimensional joint probability distributions -- into flow models. During training, at each step, we construct causally-ordered sequences by sampling multiple images from the same semantic category and applying different levels of noise, where images with higher noise levels serve as causal predecessors to those with lower noise levels. This design enables the model to learn broader category-level variations while maintaining proper causal relationships in the flow process. During generation, the model autoregressively conditions the previously generated images from earlier denoising steps, forming a contextual and coherent generation trajectory. Additionally, we design a customized hybrid linear attention mechanism tailored to our modeling approach to enhance computational efficiency. Our approach, termed ARFlow, under 400k training steps, achieves 14.08 FID scores on ImageNet at 128 * 128 without classifier-free guidance, reaching 4.34 FID with classifier-free guidance 1.5, significantly outperforming the previous flow-based model SiT's 9.17 FID. Extensive ablation studies demonstrate the effectiveness of our modeling strategy and chunk-wise attention design.

The 100 MW cryogenic liquid oxygen/hydrogen multi-injector combustor BKD operated by the DLR Institute of Space Propulsion is a research platform that allows the study of thermoacoustic instabilities under realistic conditions, representative of small upper stage rocket engines. We use data from BKD experimental campaigns in which the static chamber pressure and fuel-oxidizer ratio are varied such that the first tangential mode of the combustor is excited under some conditions. We train an autoregressive Bayesian neural network model to forecast the amplitude of the dynamic pressure time series, inputting multiple sensor measurements (injector pressure/ temperature measurements, static chamber pressure, high-frequency dynamic pressure measurements, high-frequency OH* chemiluminescence measurements) and future flow rate control signals. The Bayesian nature of our algorithms allows us to work with a dataset whose size is restricted by the expense of each experimental run, without making overconfident extrapolations. We find that the networks are able to accurately forecast the evolution of the pressure amplitude and anticipate instability events on unseen experimental runs 500 milliseconds in advance. We compare the predictive accuracy of multiple models using different combinations of sensor inputs. We find that the high-frequency dynamic pressure signal is particularly informative. We also use the technique of integrated gradients to interpret the influence of different sensor inputs on the model prediction. The negative log-likelihood of data points in the test dataset indicates that predictive uncertainties are well-characterized by our Bayesian model and simulating a sensor failure event results as expected in a dramatic increase in the epistemic component of the uncertainty.

Gait is one of the most promising biometrics that aims to identify pedestrians from their walking patterns. However, prevailing methods are susceptible to confounders, resulting in the networks hardly focusing on the regions that reflect effective walking patterns. To address this fundamental problem in gait recognition, we propose a Generative Counterfactual Intervention framework, dubbed GaitGCI, consisting of Counterfactual Intervention Learning (CIL) and Diversity-Constrained Dynamic Convolution (DCDC). CIL eliminates the impacts of confounders by maximizing the likelihood difference between factual/counterfactual attention while DCDC adaptively generates sample-wise factual/counterfactual attention to efficiently perceive the sample-wise properties. With matrix decomposition and diversity constraint, DCDC guarantees the model to be efficient and effective. Extensive experiments indicate that proposed GaitGCI: 1) could effectively focus on the discriminative and interpretable regions that reflect gait pattern; 2) is model-agnostic and could be plugged into existing models to improve performance with nearly no extra cost; 3) efficiently achieves state-of-the-art performance on arbitrary scenarios (in-the-lab and in-the-wild).

We present 3DiffTection, a state-of-the-art method for 3D object detection from single images, leveraging features from a 3D-aware diffusion model. Annotating large-scale image data for 3D detection is resource-intensive and time-consuming. Recently, pretrained large image diffusion models have become prominent as effective feature extractors for 2D perception tasks. However, these features are initially trained on paired text and image data, which are not optimized for 3D tasks, and often exhibit a domain gap when applied to the target data. Our approach bridges these gaps through two specialized tuning strategies: geometric and semantic. For geometric tuning, we fine-tune a diffusion model to perform novel view synthesis conditioned on a single image, by introducing a novel epipolar warp operator. This task meets two essential criteria: the necessity for 3D awareness and reliance solely on posed image data, which are readily available (e.g., from videos) and does not require manual annotation. For semantic refinement, we further train the model on target data with detection supervision. Both tuning phases employ ControlNet to preserve the integrity of the original feature capabilities. In the final step, we harness these enhanced capabilities to conduct a test-time prediction ensemble across multiple virtual viewpoints. Through our methodology, we obtain 3D-aware features that are tailored for 3D detection and excel in identifying cross-view point correspondences. Consequently, our model emerges as a powerful 3D detector, substantially surpassing previous benchmarks, e.g., Cube-RCNN, a precedent in single-view 3D detection by 9.43\% in AP3D on the Omni3D-ARkitscene dataset. Furthermore, 3DiffTection showcases robust data efficiency and generalization to cross-domain data.

We introduce a multi-fidelity estimator of covariance matrices that employs the log-Euclidean geometry of the symmetric positive-definite manifold. The estimator fuses samples from a hierarchy of data sources of differing fidelities and costs for variance reduction while guaranteeing definiteness, in contrast with previous approaches. The new estimator makes covariance estimation tractable in applications where simulation or data collection is expensive; to that end, we develop an optimal sample allocation scheme that minimizes the mean-squared error of the estimator given a fixed budget. Guaranteed definiteness is crucial to metric learning, data assimilation, and other downstream tasks. Evaluations of our approach using data from physical applications (heat conduction, fluid dynamics) demonstrate more accurate metric learning and speedups of more than one order of magnitude compared to benchmarks.

Face recognition technology has become an integral part of modern security systems and user authentication processes. However, these systems are vulnerable to spoofing attacks and can easily be circumvented. Most prior research in face anti-spoofing (FAS) approaches it as a two-class classification task where models are trained on real samples and known spoof attacks and tested for detection performance on unknown spoof attacks. However, in practice, FAS should be treated as a one-class classification task where, while training, one cannot assume any knowledge regarding the spoof samples a priori. In this paper, we reformulate the face anti-spoofing task from a one-class perspective and propose a novel hyperbolic one-class classification framework. To train our network, we use a pseudo-negative class sampled from the Gaussian distribution with a weighted running mean and propose two novel loss functions: (1) Hyp-PC: Hyperbolic Pairwise Confusion loss, and (2) Hyp-CE: Hyperbolic Cross Entropy loss, which operate in the hyperbolic space. Additionally, we employ Euclidean feature clipping and gradient clipping to stabilize the training in the hyperbolic space. To the best of our knowledge, this is the first work extending hyperbolic embeddings for face anti-spoofing in a one-class manner. With extensive experiments on five benchmark datasets: Rose-Youtu, MSU-MFSD, CASIA-MFSD, Idiap Replay-Attack, and OULU-NPU, we demonstrate that our method significantly outperforms the state-of-the-art, achieving better spoof detection performance.

Inverse design refers to the problem of optimizing the input of an objective function in order to enact a target outcome. For many real-world engineering problems, the objective function takes the form of a simulator that predicts how the system state will evolve over time, and the design challenge is to optimize the initial conditions that lead to a target outcome. Recent developments in learned simulation have shown that graph neural networks (GNNs) can be used for accurate, efficient, differentiable estimation of simulator dynamics, and support high-quality design optimization with gradient- or sampling-based optimization procedures. However, optimizing designs from scratch requires many expensive model queries, and these procedures exhibit basic failures on either non-convex or high-dimensional problems.In this work, we show how denoising diffusion models (DDMs) can be used to solve inverse design problems efficiently and propose a particle sampling algorithm for further improving their efficiency. We perform experiments on a number of fluid dynamics design challenges, and find that our approach substantially reduces the number of calls to the simulator compared to standard techniques.

In this work, we present a novel physics-based data-driven framework for reduced-order modeling of laser ignition in a model rocket combustor based on parameterized neural ordinary differential equations (PNODE). Deep neural networks are embedded as functions of high-dimensional parameters of laser ignition to predict various terms in a 0D flow model including the heat source function, pre-exponential factors, and activation energy. Using the governing equations of a 0D flow model, our PNODE needs only a limited number of training samples and predicts trajectories of various quantities such as temperature, pressure, and mass fractions of species while satisfying physical constraints. We validate our physics-based PNODE on solution snapshots of high-fidelity Computational Fluid Dynamics (CFD) simulations of laser-induced ignition in a prototype rocket combustor. We compare the performance of our physics-based PNODE with that of kernel ridge regression and fully connected neural networks. Our results show that our physics-based PNODE provides solutions with lower mean absolute errors of average temperature over time, thus improving the prediction of successful laser ignition with high-dimensional parameters.

In some medical imaging tasks and other settings where only small parts of the image are informative for the classification task, traditional CNNs can sometimes struggle to generalise. Manually annotated Regions of Interest (ROI) are sometimes used to isolate the most informative parts of the image. However, these are expensive to collect and may vary significantly across annotators. To overcome these issues, we propose a framework that employs saliency maps to obtain soft spatial attention masks that modulate the image features at different scales. We refer to our method as Adversarial Counterfactual Attention (ACAT). ACAT increases the baseline classification accuracy of lesions in brain CT scans from 71.39% to 72.55% and of COVID-19 related findings in lung CT scans from 67.71% to 70.84% and exceeds the performance of competing methods. We investigate the best way to generate the saliency maps employed in our architecture and propose a way to obtain them from adversarially generated counterfactual images. They are able to isolate the area of interest in brain and lung CT scans without using any manual annotations. In the task of localising the lesion location out of 6 possible regions, they obtain a score of 65.05% on brain CT scans, improving the score of 61.29% obtained with the best competing method.

Discovering the underlying behavior of complex systems is an important topic in many science and engineering disciplines. In this paper, we propose a novel neural network framework, finite difference neural networks (FDNet), to learn partial differential equations from data. Specifically, our proposed finite difference inspired network is designed to learn the underlying governing partial differential equations from trajectory data, and to iteratively estimate the future dynamical behavior using only a few trainable parameters. We illustrate the performance (predictive power) of our framework on the heat equation, with and without noise and/or forcing, and compare our results to the Forward Euler method. Moreover, we show the advantages of using a Hessian-Free Trust Region method to train the network.

Acquisition of large datasets for three-dimensional (3D) partial differential equations are usually very expensive. Physics-informed neural operator (PINO) eliminates the high costs associated with generation of training datasets, and shows great potential in a variety of partial differential equations. In this work, we employ physics-informed neural operator, encoding the large-eddy simulation (LES) equations directly into the neural operator for simulating three-dimensional incompressible turbulent flows. We develop the LESnets (Large-Eddy Simulation nets) by adding large-eddy simulation equations to two different data-driven models, including Fourier neural operator (FNO) and implicit Fourier neural operator (IFNO) without using label data. Notably, by leveraging only PDE constraints to learn the spatio-temporal dynamics problem, LESnets retains the computational efficiency of data-driven approaches while obviating the necessity for data. Meanwhile, using large-eddy simulation equations as PDE constraints makes it possible to efficiently predict complex turbulence at coarse grids. We investigate the performance of the LESnets with two standard three-dimensional turbulent flows: decaying homogeneous isotropic turbulence and temporally evolving turbulent mixing layer. In the numerical experiments, the LESnets model shows a similar or even better accuracy as compared to traditional large-eddy simulation and data-driven models of FNO and IFNO. Moreover, the well-trained LESnets is significantly faster than traditional LES, and has a similar efficiency as the data-driven FNO and IFNO models. Thus, physics-informed neural operators have a strong potential for 3D nonlinear engineering applications.

Industry surveillance is widely applicable in sectors like retail, manufacturing, education, and smart cities, each presenting unique anomalies requiring specialized detection. However, adapting anomaly detection models to novel viewpoints within the same scenario poses challenges. Extending these models to entirely new scenarios necessitates retraining or fine-tuning, a process that can be time consuming. To address these challenges, we propose the Scenario-Adaptive Anomaly Detection (SA2D) method, leveraging the few-shot learning framework for faster adaptation of pre-trained models to new concepts. Despite this approach, a significant challenge emerges from the absence of a comprehensive dataset with diverse scenarios and camera views. In response, we introduce the Multi-Scenario Anomaly Detection (MSAD) dataset, encompassing 14 distinct scenarios captured from various camera views. This real-world dataset is the first high-resolution anomaly detection dataset, offering a solid foundation for training superior models. MSAD includes diverse normal motion patterns, incorporating challenging variations like different lighting and weather conditions. Through experimentation, we validate the efficacy of SA2D, particularly when trained on the MSAD dataset. Our results show that SA2D not only excels under novel viewpoints within the same scenario but also demonstrates competitive performance when faced with entirely new scenarios. This highlights our method's potential in addressing challenges in detecting anomalies across diverse and evolving surveillance scenarios.

Transformer has shown state-of-the-art performance on various applications and has recently emerged as a promising tool for surrogate modeling of partial differential equations (PDEs). Despite the introduction of linear-complexity variant, applying attention to a large number of grid points can result in instability and is still expensive to compute. In this work, we propose Factorized Transformer(FactFormer), which is based on an axial factorized kernel integral. Concretely, we introduce a learnable projection operator that decomposes the input function into multiple sub-functions with one-dimensional domain. These sub-functions are then evaluated and used to compute the instance-based kernel with an axial factorized scheme. We showcase that the proposed model is able to simulate 2D Kolmogorov flow on a 256 by 256 grid and 3D smoke buoyancy on a 64 by 64 by 64 grid with good accuracy and efficiency. In addition, we find out that with the factorization scheme, the attention matrices enjoy a more compact spectrum than full softmax-free attention matrices.

Detecting deepfakes has become an important task. Most existing detection methods provide only real/fake predictions without offering human-comprehensible explanations. Recent studies leveraging MLLMs for deepfake detection have shown improvements in explainability. However, the performance of pre-trained MLLMs (e.g., LLaVA) remains limited due to a lack of understanding of their capabilities for this task and strategies to enhance them. In this work, we empirically assess the strengths and weaknesses of MLLMs specifically in deepfake detection via forgery features analysis. Building on these assessments, we propose a novel framework called {X}^2-DFD, consisting of three core modules. The first module, Model Feature Assessment (MFA), measures the detection capabilities of forgery features intrinsic to MLLMs, and gives a descending ranking of these features. The second module, Strong Feature Strengthening (SFS), enhances the detection and explanation capabilities by fine-tuning the MLLM on a dataset constructed based on the top-ranked features. The third module, Weak Feature Supplementing (WFS), improves the fine-tuned MLLM's capabilities on lower-ranked features by integrating external dedicated deepfake detectors. To verify the effectiveness of this framework, we further present a practical implementation, where an automated forgery features generation, evaluation, and ranking procedure is designed for MFA module; an automated generation procedure of the fine-tuning dataset containing real and fake images with explanations based on top-ranked features is developed for SFS model; an external conventional deepfake detector focusing on blending artifact, which corresponds to a low detection capability in the pre-trained MLLM, is integrated for WFS module. Experiments show that our approach enhances both detection and explanation performance.

Current adversarial attacks on motion estimation, or optical flow, optimize small per-pixel perturbations, which are unlikely to appear in the real world. In contrast, adverse weather conditions constitute a much more realistic threat scenario. Hence, in this work, we present a novel attack on motion estimation that exploits adversarially optimized particles to mimic weather effects like snowflakes, rain streaks or fog clouds. At the core of our attack framework is a differentiable particle rendering system that integrates particles (i) consistently over multiple time steps (ii) into the 3D space (iii) with a photo-realistic appearance. Through optimization, we obtain adversarial weather that significantly impacts the motion estimation. Surprisingly, methods that previously showed good robustness towards small per-pixel perturbations are particularly vulnerable to adversarial weather. At the same time, augmenting the training with non-optimized weather increases a method's robustness towards weather effects and improves generalizability at almost no additional cost. Our code will be available at https://github.com/cv-stuttgart/DistractingDownpour.

Gradient regularization (GR) is a method that penalizes the gradient norm of the training loss during training. While some studies have reported that GR can improve generalization performance, little attention has been paid to it from the algorithmic perspective, that is, the algorithms of GR that efficiently improve the performance. In this study, we first reveal that a specific finite-difference computation, composed of both gradient ascent and descent steps, reduces the computational cost of GR. Next, we show that the finite-difference computation also works better in the sense of generalization performance. We theoretically analyze a solvable model, a diagonal linear network, and clarify that GR has a desirable implicit bias to so-called rich regime and finite-difference computation strengthens this bias. Furthermore, finite-difference GR is closely related to some other algorithms based on iterative ascent and descent steps for exploring flat minima. In particular, we reveal that the flooding method can perform finite-difference GR in an implicit way. Thus, this work broadens our understanding of GR for both practice and theory.

Spatial confounding poses a significant challenge in scientific studies involving spatial data, where unobserved spatial variables can influence both treatment and outcome, possibly leading to spurious associations. To address this problem, we introduce SpaCE: The Spatial Confounding Environment, the first toolkit to provide realistic benchmark datasets and tools for systematically evaluating causal inference methods designed to alleviate spatial confounding. Each dataset includes training data, true counterfactuals, a spatial graph with coordinates, and smoothness and confounding scores characterizing the effect of a missing spatial confounder. It also includes realistic semi-synthetic outcomes and counterfactuals, generated using state-of-the-art machine learning ensembles, following best practices for causal inference benchmarks. The datasets cover real treatment and covariates from diverse domains, including climate, health and social sciences. SpaCE facilitates an automated end-to-end pipeline, simplifying data loading, experimental setup, and evaluating machine learning and causal inference models. The SpaCE project provides several dozens of datasets of diverse sizes and spatial complexity. It is publicly available as a Python package, encouraging community feedback and contributions.

Recent advancements in artificial intelligence (AI) for numerical weather prediction (NWP) have significantly transformed atmospheric modeling. AI NWP models outperform traditional physics-based systems, such as the Integrated Forecast System (IFS), across several global metrics while requiring fewer computational resources. However, existing AI NWP models face limitations related to training datasets and timestep choices, often resulting in artifacts that reduce model performance. To address these challenges, we introduce the Community Research Earth Digital Intelligence Twin (CREDIT) framework, developed at NSF NCAR. CREDIT provides a flexible, scalable, and user-friendly platform for training and deploying AI-based atmospheric models on high-performance computing systems. It offers an end-to-end pipeline for data preprocessing, model training, and evaluation, democratizing access to advanced AI NWP capabilities. We demonstrate CREDIT's potential through WXFormer, a novel deterministic vision transformer designed to predict atmospheric states autoregressively, addressing common AI NWP issues like compounding error growth with techniques such as spectral normalization, padding, and multi-step training. Additionally, to illustrate CREDIT's flexibility and state-of-the-art model comparisons, we train the FUXI architecture within this framework. Our findings show that both FUXI and WXFormer, trained on six-hourly ERA5 hybrid sigma-pressure levels, generally outperform IFS HRES in 10-day forecasts, offering potential improvements in efficiency and forecast accuracy. CREDIT's modular design enables researchers to explore various models, datasets, and training configurations, fostering innovation within the scientific community.

Drone detection is a challenging object detection task where visibility conditions and quality of the images may be unfavorable, and detections might become difficult due to complex backgrounds, small visible objects, and hard to distinguish objects. Both provide high confidence for drone detections, and eliminating false detections requires efficient algorithms and approaches. Our previous work, which uses YOLOv5, uses both real and synthetic data and a Kalman-based tracker to track the detections and increase their confidence using temporal information. Our current work improves on the previous approach by combining several improvements. We used a more diverse dataset combining multiple sources and combined with synthetic samples chosen from a large synthetic dataset based on the error analysis of the base model. Also, to obtain more resilient confidence scores for objects, we introduced a classification component that discriminates whether the object is a drone or not. Finally, we developed a more advanced scoring algorithm for object tracking that we use to adjust localization confidence. Furthermore, the proposed technique won 1st Place in the Drone vs. Bird Challenge (Workshop on Small-Drone Surveillance, Detection and Counteraction Techniques at ICIAP 2021).

We present a general causal generative modelling framework for accurate estimation of high fidelity image counterfactuals with deep structural causal models. Estimation of interventional and counterfactual queries for high-dimensional structured variables, such as images, remains a challenging task. We leverage ideas from causal mediation analysis and advances in generative modelling to design new deep causal mechanisms for structured variables in causal models. Our experiments demonstrate that our proposed mechanisms are capable of accurate abduction and estimation of direct, indirect and total effects as measured by axiomatic soundness of counterfactuals.

A good model for action-effect prediction, named environment model, is important to achieve sample-efficient decision-making policy learning in many domains like robot control, recommender systems, and patients' treatment selection. We can take unlimited trials with such a model to identify the appropriate actions so that the costs of queries in the real world can be saved. It requires the model to handle unseen data correctly, also called counterfactual data. However, standard data fitting techniques do not automatically achieve such generalization ability and commonly result in unreliable models. In this work, we introduce counterfactual-query risk minimization (CQRM) in model learning for generalizing to a counterfactual dataset queried by a specific target policy. Since the target policies can be various and unknown in policy learning, we propose an adversarial CQRM objective in which the model learns on counterfactual data queried by adversarial policies, and finally derive a tractable solution GALILEO. We also discover that adversarial CQRM is closely related to the adversarial model learning, explaining the effectiveness of the latter. We apply GALILEO in synthetic tasks and a real-world application. The results show that GALILEO makes accurate predictions on counterfactual data and thus significantly improves policies in real-world testing.

Score Distillation Sampling (SDS) has made significant strides in distilling image-generative models for 3D generation. However, its maximum-likelihood-seeking behavior often leads to degraded visual quality and diversity, limiting its effectiveness in 3D applications. In this work, we propose Consistent Flow Distillation (CFD), which addresses these limitations. We begin by leveraging the gradient of the diffusion ODE or SDE sampling process to guide the 3D generation. From the gradient-based sampling perspective, we find that the consistency of 2D image flows across different viewpoints is important for high-quality 3D generation. To achieve this, we introduce multi-view consistent Gaussian noise on the 3D object, which can be rendered from various viewpoints to compute the flow gradient. Our experiments demonstrate that CFD, through consistent flows, significantly outperforms previous methods in text-to-3D generation.

We present a novel deep learning approach to approximate the solution of large, sparse, symmetric, positive-definite linear systems of equations. These systems arise from many problems in applied science, e.g., in numerical methods for partial differential equations. Algorithms for approximating the solution to these systems are often the bottleneck in problems that require their solution, particularly for modern applications that require many millions of unknowns. Indeed, numerical linear algebra techniques have been investigated for many decades to alleviate this computational burden. Recently, data-driven techniques have also shown promise for these problems. Motivated by the conjugate gradients algorithm that iteratively selects search directions for minimizing the matrix norm of the approximation error, we design an approach that utilizes a deep neural network to accelerate convergence via data-driven improvement of the search directions. Our method leverages a carefully chosen convolutional network to approximate the action of the inverse of the linear operator up to an arbitrary constant. We train the network using unsupervised learning with a loss function equal to the L^2 difference between an input and the system matrix times the network evaluation, where the unspecified constant in the approximate inverse is accounted for. We demonstrate the efficacy of our approach on spatially discretized Poisson equations with millions of degrees of freedom arising in computational fluid dynamics applications. Unlike state-of-the-art learning approaches, our algorithm is capable of reducing the linear system residual to a given tolerance in a small number of iterations, independent of the problem size. Moreover, our method generalizes effectively to various systems beyond those encountered during training.

Continuous normalizing flows (CNFs) learn an ordinary differential equation to transform prior samples into data. Flow matching (FM) has recently emerged as a simulation-free approach for training CNFs by regressing a velocity model towards the conditional velocity field. However, on constrained domains, the learned velocity model may lead to undesirable flows that result in highly unnatural samples, e.g., oversaturated images, due to both flow matching error and simulation error. To address this, we add a boundary constraint term to CNFs, which leads to reflected CNFs that keep trajectories within the constrained domains. We propose reflected flow matching (RFM) to train the velocity model in reflected CNFs by matching the conditional velocity fields in a simulation-free manner, similar to the vanilla FM. Moreover, the analytical form of conditional velocity fields in RFM avoids potentially biased approximations, making it superior to existing score-based generative models on constrained domains. We demonstrate that RFM achieves comparable or better results on standard image benchmarks and produces high-quality class-conditioned samples under high guidance weight.

This study introduces DrivAerNet, a large-scale high-fidelity CFD dataset of 3D industry-standard car shapes, and RegDGCNN, a dynamic graph convolutional neural network model, both aimed at aerodynamic car design through machine learning. DrivAerNet, with its 4000 detailed 3D car meshes using 0.5 million surface mesh faces and comprehensive aerodynamic performance data comprising of full 3D pressure, velocity fields, and wall-shear stresses, addresses the critical need for extensive datasets to train deep learning models in engineering applications. It is 60\% larger than the previously available largest public dataset of cars, and is the only open-source dataset that also models wheels and underbody. RegDGCNN leverages this large-scale dataset to provide high-precision drag estimates directly from 3D meshes, bypassing traditional limitations such as the need for 2D image rendering or Signed Distance Fields (SDF). By enabling fast drag estimation in seconds, RegDGCNN facilitates rapid aerodynamic assessments, offering a substantial leap towards integrating data-driven methods in automotive design. Together, DrivAerNet and RegDGCNN promise to accelerate the car design process and contribute to the development of more efficient vehicles. To lay the groundwork for future innovations in the field, the dataset and code used in our study are publicly accessible at https://github.com/Mohamedelrefaie/DrivAerNet

Data-driven deep learning models are transforming global weather forecasting. It is an open question if this success can extend to climate modeling, where the complexity of the data and long inference rollouts pose significant challenges. Here, we present the first conditional generative model that produces accurate and physically consistent global climate ensemble simulations by emulating a coarse version of the United States' primary operational global forecast model, FV3GFS. Our model integrates the dynamics-informed diffusion framework (DYffusion) with the Spherical Fourier Neural Operator (SFNO) architecture, enabling stable 100-year simulations at 6-hourly timesteps while maintaining low computational overhead compared to single-step deterministic baselines. The model achieves near gold-standard performance for climate model emulation, outperforming existing approaches and demonstrating promising ensemble skill. This work represents a significant advance towards efficient, data-driven climate simulations that can enhance our understanding of the climate system and inform adaptation strategies.

Perturbation-based explanation methods often measure the contribution of an input feature to an image classifier's outputs by heuristically removing it via e.g. blurring, adding noise, or graying out, which often produce unrealistic, out-of-samples. Instead, we propose to integrate a generative inpainter into three representative attribution methods to remove an input feature. Our proposed change improved all three methods in (1) generating more plausible counterfactual samples under the true data distribution; (2) being more accurate according to three metrics: object localization, deletion, and saliency metrics; and (3) being more robust to hyperparameter changes. Our findings were consistent across both ImageNet and Places365 datasets and two different pairs of classifiers and inpainters.

We investigate the theoretical foundations of classifier-free guidance (CFG). CFG is the dominant method of conditional sampling for text-to-image diffusion models, yet unlike other aspects of diffusion, it remains on shaky theoretical footing. In this paper, we disprove common misconceptions, by showing that CFG interacts differently with DDPM (Ho et al., 2020) and DDIM (Song et al., 2021), and neither sampler with CFG generates the gamma-powered distribution p(x|c)^gamma p(x)^{1-gamma}. Then, we clarify the behavior of CFG by showing that it is a kind of predictor-corrector method (Song et al., 2020) that alternates between denoising and sharpening, which we call predictor-corrector guidance (PCG). We prove that in the SDE limit, CFG is actually equivalent to combining a DDIM predictor for the conditional distribution together with a Langevin dynamics corrector for a gamma-powered distribution (with a carefully chosen gamma). Our work thus provides a lens to theoretically understand CFG by embedding it in a broader design space of principled sampling methods.

In an experiment on a turbulent jet, we detect interfacial turbulent layers in a frame that moves, on average, along with the \tnti. This significantly prolongs the observation time of scalar and velocity structures and enables the measurement of two types of Lagrangian coherent structures. One structure, the finite-time Lyapunov field (FTLE), quantifies advective transport barriers of fluid parcels while the other structure highlights barriers of diffusive momentum transport. These two complementary structures depend on large-scale and small-scale motion and are therefore associated with the growth of the turbulent region through engulfment or nibbling, respectively. We detect the \tnti\ from cluster analysis, where we divide the measured scalar field into four clusters. Not only the \tnti\ can be found this way, but also the next, internal, turbulent-turbulent interface. Conditional averages show that these interfaces are correlated with barriers of advective and diffusive transport when the Lagrangian integration time is smaller than the integral time scale. Diffusive structures decorrelate faster since they have a smaller timescale. Conditional averages of these structures at internal turbulent-turbulent interfaces show the same pattern with a more pronounced jump at the interface indicative of a shear layer. This is quite an unexpected outcome, as the internal interface is now defined not by the presence or absence of vorticity, but by conditional vorticity corresponding to two uniform concentration zones. The long-time diffusive momentum flux along Lagrangian paths represents the growth of the turbulent flow into the irrotational domain, a direct demonstration of nibbling. The diffusive flux parallel to the \tnti\ appears to be concentrated in a diffusive superlayer whose width is comparable with the Taylor microscale, which is relatively invariant in time.

Inverse design, where we seek to design input variables in order to optimize an underlying objective function, is an important problem that arises across fields such as mechanical engineering to aerospace engineering. Inverse design is typically formulated as an optimization problem, with recent works leveraging optimization across learned dynamics models. However, as models are optimized they tend to fall into adversarial modes, preventing effective sampling. We illustrate that by instead optimizing over the learned energy function captured by the diffusion model, we can avoid such adversarial examples and significantly improve design performance. We further illustrate how such a design system is compositional, enabling us to combine multiple different diffusion models representing subcomponents of our desired system to design systems with every specified component. In an N-body interaction task and a challenging 2D multi-airfoil design task, we demonstrate that by composing the learned diffusion model at test time, our method allows us to design initial states and boundary shapes that are more complex than those in the training data. Our method generalizes to more objects for N-body dataset and discovers formation flying to minimize drag in the multi-airfoil design task. Project website and code can be found at https://github.com/AI4Science-WestlakeU/cindm.

Time-dependent partial differential equations (PDEs) are ubiquitous in science and engineering. Recently, mostly due to the high computational cost of traditional solution techniques, deep neural network based surrogates have gained increased interest. The practical utility of such neural PDE solvers relies on their ability to provide accurate, stable predictions over long time horizons, which is a notoriously hard problem. In this work, we present a large-scale analysis of common temporal rollout strategies, identifying the neglect of non-dominant spatial frequency information, often associated with high frequencies in PDE solutions, as the primary pitfall limiting stable, accurate rollout performance. Based on these insights, we draw inspiration from recent advances in diffusion models to introduce PDE-Refiner; a novel model class that enables more accurate modeling of all frequency components via a multistep refinement process. We validate PDE-Refiner on challenging benchmarks of complex fluid dynamics, demonstrating stable and accurate rollouts that consistently outperform state-of-the-art models, including neural, numerical, and hybrid neural-numerical architectures. We further demonstrate that PDE-Refiner greatly enhances data efficiency, since the denoising objective implicitly induces a novel form of spectral data augmentation. Finally, PDE-Refiner's connection to diffusion models enables an accurate and efficient assessment of the model's predictive uncertainty, allowing us to estimate when the surrogate becomes inaccurate.

The aerodynamic coefficients of aircrafts are significantly impacted by its geometry, especially when the angle of attack (AoA) is large. In the field of aerodynamics, traditional polynomial-based parameterization uses as few parameters as possible to describe the geometry of an airfoil. However, because the 3D geometry of a wing is more complicated than the 2D airfoil, polynomial-based parameterizations have difficulty in accurately representing the entire shape of a wing in 3D space. Existing deep learning-based methods can extract massive latent neural representations for the shape of 2D airfoils or 2D slices of wings. Recent studies highlight that directly taking geometric features as inputs to the neural networks can improve the accuracy of predicted aerodynamic coefficients. Motivated by geometry theory, we propose to incorporate Riemannian geometric features for learning Coefficient of Pressure (CP) distributions on wing surfaces. Our method calculates geometric features (Riemannian metric, connection, and curvature) and further inputs the geometric features, coordinates and flight conditions into a deep learning model to predict the CP distribution. Experimental results show that our method, compared to state-of-the-art Deep Attention Network (DAN), reduces the predicted mean square error (MSE) of CP by an average of 8.41% for the DLR-F11 aircraft test set.

Causal inference plays a vital role in diverse domains like epidemiology, healthcare, and economics. De-confounding and counterfactual prediction in observational data has emerged as a prominent concern in causal inference research. While existing models tackle observed confounders, the presence of unobserved confounders remains a significant challenge, distorting causal inference and impacting counterfactual outcome accuracy. To address this, we propose a novel variational learning model of unobserved confounders for counterfactual inference (VLUCI), which generates the posterior distribution of unobserved confounders. VLUCI relaxes the unconfoundedness assumption often overlooked by most causal inference methods. By disentangling observed and unobserved confounders, VLUCI constructs a doubly variational inference model to approximate the distribution of unobserved confounders, which are used for inferring more accurate counterfactual outcomes. Extensive experiments on synthetic and semi-synthetic datasets demonstrate VLUCI's superior performance in inferring unobserved confounders. It is compatible with state-of-the-art counterfactual inference models, significantly improving inference accuracy at both group and individual levels. Additionally, VLUCI provides confidence intervals for counterfactual outcomes, aiding decision-making in risk-sensitive domains. We further clarify the considerations when applying VLUCI to cases where unobserved confounders don't strictly conform to our model assumptions using the public IHDP dataset as an example, highlighting the practical advantages of VLUCI.

In response to the evolving challenges posed by small unmanned aerial vehicles (UAVs), which possess the potential to transport harmful payloads or independently cause damage, we introduce MMAUD: a comprehensive Multi-Modal Anti-UAV Dataset. MMAUD addresses a critical gap in contemporary threat detection methodologies by focusing on drone detection, UAV-type classification, and trajectory estimation. MMAUD stands out by combining diverse sensory inputs, including stereo vision, various Lidars, Radars, and audio arrays. It offers a unique overhead aerial detection vital for addressing real-world scenarios with higher fidelity than datasets captured on specific vantage points using thermal and RGB. Additionally, MMAUD provides accurate Leica-generated ground truth data, enhancing credibility and enabling confident refinement of algorithms and models, which has never been seen in other datasets. Most existing works do not disclose their datasets, making MMAUD an invaluable resource for developing accurate and efficient solutions. Our proposed modalities are cost-effective and highly adaptable, allowing users to experiment and implement new UAV threat detection tools. Our dataset closely simulates real-world scenarios by incorporating ambient heavy machinery sounds. This approach enhances the dataset's applicability, capturing the exact challenges faced during proximate vehicular operations. It is expected that MMAUD can play a pivotal role in advancing UAV threat detection, classification, trajectory estimation capabilities, and beyond. Our dataset, codes, and designs will be available in https://github.com/ntu-aris/MMAUD.

In science and medicine, model interpretations may be reported as discoveries of natural phenomena or used to guide patient treatments. In such high-stakes tasks, false discoveries may lead investigators astray. These applications would therefore benefit from control over the finite-sample error rate of interpretations. We reframe black box model interpretability as a multiple hypothesis testing problem. The task is to discover "important" features by testing whether the model prediction is significantly different from what would be expected if the features were replaced with uninformative counterfactuals. We propose two testing methods: one that provably controls the false discovery rate but which is not yet feasible for large-scale applications, and an approximate testing method which can be applied to real-world data sets. In simulation, both tests have high power relative to existing interpretability methods. When applied to state-of-the-art vision and language models, the framework selects features that intuitively explain model predictions. The resulting explanations have the additional advantage that they are themselves easy to interpret.

Diffusion models have shown great promise for image and video generation, but sampling from state-of-the-art models requires expensive numerical integration of a generative ODE. One approach for tackling this problem is rectified flows, which iteratively learn smooth ODE paths that are less susceptible to truncation error. However, rectified flows still require a relatively large number of function evaluations (NFEs). In this work, we propose improved techniques for training rectified flows, allowing them to compete with knowledge distillation methods even in the low NFE setting. Our main insight is that under realistic settings, a single iteration of the Reflow algorithm for training rectified flows is sufficient to learn nearly straight trajectories; hence, the current practice of using multiple Reflow iterations is unnecessary. We thus propose techniques to improve one-round training of rectified flows, including a U-shaped timestep distribution and LPIPS-Huber premetric. With these techniques, we improve the FID of the previous 2-rectified flow by up to 72% in the 1 NFE setting on CIFAR-10. On ImageNet 64times64, our improved rectified flow outperforms the state-of-the-art distillation methods such as consistency distillation and progressive distillation in both one-step and two-step settings and rivals the performance of improved consistency training (iCT) in FID. Code is available at https://github.com/sangyun884/rfpp.

Discovering the underlying physical behavior of complex systems is a crucial, but less well-understood topic in many engineering disciplines. This study proposes a finite-difference inspired convolutional neural network framework to learn hidden partial differential equations from given data and iteratively estimate future dynamical behavior. The methodology designs the filter sizes such that they mimic the finite difference between the neighboring points. By learning the governing equation, the network predicts the future evolution of the solution by using only a few trainable parameters. In this paper, we provide numerical results to compare the efficiency of the second-order Trust-Region Conjugate Gradient (TRCG) method with the first-order ADAM optimizer.

Rectified flow and reflow procedures have significantly advanced fast generation by progressively straightening ordinary differential equation (ODE) flows. They operate under the assumption that image and noise pairs, known as couplings, can be approximated by straight trajectories with constant velocity. However, we observe that modeling with constant velocity and using reflow procedures have limitations in accurately learning straight trajectories between pairs, resulting in suboptimal performance in few-step generation. To address these limitations, we introduce Constant Acceleration Flow (CAF), a novel framework based on a simple constant acceleration equation. CAF introduces acceleration as an additional learnable variable, allowing for more expressive and accurate estimation of the ODE flow. Moreover, we propose two techniques to further improve estimation accuracy: initial velocity conditioning for the acceleration model and a reflow process for the initial velocity. Our comprehensive studies on toy datasets, CIFAR-10, and ImageNet 64x64 demonstrate that CAF outperforms state-of-the-art baselines for one-step generation. We also show that CAF dramatically improves few-step coupling preservation and inversion over Rectified flow. Code is available at https://github.com/mlvlab/CAF{https://github.com/mlvlab/CAF}.

Advances in time-resolved Particle Tracking Velocimetry (4D-PTV) techniques have been consistently revealed more accurate Lagrangian particle motions. A novel track initialisation technique as a complementary part of 4D-PTV, based on local temporal and spatial coherency of neighbour trajectories, is proposed. The proposed Lagrangian Coherent Track Initialisation (LCTI) applies physics-based Finite Time Lyapunov Exponent (FTLE) to build four frame coherent tracks. We locally determine the boundaries (i.e., ridges) of Lagrangian Coherent Structures (LCS) among neighbour trajectories by using FTLE to distinguish clusters of coherent motions. To evaluate the proposed technique, we created an open-access synthetic Lagrangian and Eulerian dataset of the wake downstream of a smooth cylinder at a Reynolds number equal to 3900 obtained from 3D Direct Numerical Simulation (DNS). The dataset is available to the public. Performance of the proposed method based on three characteristic parameters, temporal scale, particle concentration (i.e., density), and noise ratio, showed robust behaviour in finding true tracks compared to the recent initialisation algorithms. Sensitivity of LCTI to the number of untracked and wrong tracks are also discussed. We address the capability of using the proposed method as a function of a 4D-PTV scheme in the Lagrangian Particle Tracking challenge for a flow with high particle densities. Finally, the LCTI behaviour was assessed in a real jet impingement experiment. LCTI was found to be a reliable tracking tool in complex flow motions, with a strength revealed for flows with high particle concentrations.

We employ random matrix theory to establish consistency of generalized cross validation (GCV) for estimating prediction risks of sketched ridge regression ensembles, enabling efficient and consistent tuning of regularization and sketching parameters. Our results hold for a broad class of asymptotically free sketches under very mild data assumptions. For squared prediction risk, we provide a decomposition into an unsketched equivalent implicit ridge bias and a sketching-based variance, and prove that the risk can be globally optimized by only tuning sketch size in infinite ensembles. For general subquadratic prediction risk functionals, we extend GCV to construct consistent risk estimators, and thereby obtain distributional convergence of the GCV-corrected predictions in Wasserstein-2 metric. This in particular allows construction of prediction intervals with asymptotically correct coverage conditional on the training data. We also propose an "ensemble trick" whereby the risk for unsketched ridge regression can be efficiently estimated via GCV using small sketched ridge ensembles. We empirically validate our theoretical results using both synthetic and real large-scale datasets with practical sketches including CountSketch and subsampled randomized discrete cosine transforms.

Neural operators have proven to be a promising approach for modeling spatiotemporal systems in the physical sciences. However, training these models for large systems can be quite challenging as they incur significant computational and memory expense -- these systems are often forced to rely on autoregressive time-stepping of the neural network to predict future temporal states. While this is effective in managing costs, it can lead to uncontrolled error growth over time and eventual instability. We analyze the sources of this autoregressive error growth using prototypical neural operator models for physical systems and explore ways to mitigate it. We introduce architectural and application-specific improvements that allow for careful control of instability-inducing operations within these models without inflating the compute/memory expense. We present results on several scientific systems that include Navier-Stokes fluid flow, rotating shallow water, and a high-resolution global weather forecasting system. We demonstrate that applying our design principles to neural operators leads to significantly lower errors for long-term forecasts as well as longer time horizons without qualitative signs of divergence compared to the original models for these systems. We open-source our https://github.com/mikemccabe210/stabilizing_neural_operators{code} for reproducibility.

Several popular computer vision (CV) datasets, specifically employed for Object Detection (OD) in autonomous driving tasks exhibit biases due to a range of factors including weather and lighting conditions. These biases may impair a model's generalizability, rendering it ineffective for OD in novel and unseen datasets. Especially, in autonomous driving, it may prove extremely high risk and unsafe for the vehicle and its surroundings. This work focuses on understanding these datasets better by identifying such "good-weather" bias. Methods to mitigate such bias which allows the OD models to perform better and improve the robustness are also demonstrated. A simple yet effective OD framework for studying bias mitigation is proposed. Using this framework, the performance on popular datasets is analyzed and a significant difference in model performance is observed. Additionally, a knowledge transfer technique and a synthetic image corruption technique are proposed to mitigate the identified bias. Finally, using the DAWN dataset, the findings are validated on the OD task, demonstrating the effectiveness of our techniques in mitigating real-world "good-weather" bias. The experiments show that the proposed techniques outperform baseline methods by averaged fourfold improvement.

While diffusion models can successfully generate data and make predictions, they are predominantly designed for static images. We propose an approach for efficiently training diffusion models for probabilistic spatiotemporal forecasting, where generating stable and accurate rollout forecasts remains challenging, Our method, DYffusion, leverages the temporal dynamics in the data, directly coupling it with the diffusion steps in the model. We train a stochastic, time-conditioned interpolator and a forecaster network that mimic the forward and reverse processes of standard diffusion models, respectively. DYffusion naturally facilitates multi-step and long-range forecasting, allowing for highly flexible, continuous-time sampling trajectories and the ability to trade-off performance with accelerated sampling at inference time. In addition, the dynamics-informed diffusion process in DYffusion imposes a strong inductive bias and significantly improves computational efficiency compared to traditional Gaussian noise-based diffusion models. Our approach performs competitively on probabilistic forecasting of complex dynamics in sea surface temperatures, Navier-Stokes flows, and spring mesh systems.

Numerical simulation of non-linear partial differential equations plays a crucial role in modeling physical science and engineering phenomena, such as weather, climate, and aerodynamics. Recent Machine Learning (ML) models trained on low-resolution spatio-temporal signals have shown new promises in capturing important dynamics in high-resolution signals, under the condition that the models can effectively recover the missing details. However, this study shows that significant information is often lost in the low-resolution down-sampled features. To address such issues, we propose a new approach, namely Temporal Stencil Modeling (TSM), which combines the strengths of advanced time-series sequence modeling (with the HiPPO features) and state-of-the-art neural PDE solvers (with learnable stencil modeling). TSM aims to recover the lost information from the PDE trajectories and can be regarded as a temporal generalization of classic finite volume methods such as WENO. Our experimental results show that TSM achieves the new state-of-the-art simulation accuracy for 2-D incompressible Navier-Stokes turbulent flows: it significantly outperforms the previously reported best results by 19.9% in terms of the highly-correlated duration time and reduces the inference latency into 80%. We also show a strong generalization ability of the proposed method to various out-of-distribution turbulent flow settings. Our code is available at "https://github.com/Edward-Sun/TSM-PDE".

We deal with the combinatorial problem of learning directed acyclic graph (DAG) structure from observational data adhering to a linear structural equation model (SEM). Leveraging advances in differentiable, nonconvex characterizations of acyclicity, recent efforts have advocated a continuous constrained optimization paradigm to efficiently explore the space of DAGs. Most existing methods employ lasso-type score functions to guide this search, which (i) require expensive penalty parameter retuning when the unknown SEM noise variances change across problem instances; and (ii) implicitly rely on limiting homoscedasticity assumptions. In this work, we propose a new convex score function for sparsity-aware learning of linear DAGs, which incorporates concomitant estimation of scale and thus effectively decouples the sparsity parameter from the exogenous noise levels. Regularization via a smooth, nonconvex acyclicity penalty term yields CoLiDE (Concomitant Linear DAG Estimation), a regression-based criterion amenable to efficient gradient computation and closed-form estimation of noise variances in heteroscedastic scenarios. Our algorithm outperforms state-of-the-art methods without incurring added complexity, especially when the DAGs are larger and the noise level profile is heterogeneous. We also find CoLiDE exhibits enhanced stability manifested via reduced standard deviations in several domain-specific metrics, underscoring the robustness of our novel linear DAG estimator.

Recent advancements in operator-type neural networks have shown promising results in approximating the solutions of spatiotemporal Partial Differential Equations (PDEs). However, these neural networks often entail considerable training expenses, and may not always achieve the desired accuracy required in many scientific and engineering disciplines. In this paper, we propose a new Spatiotemporal Fourier Neural Operator (SFNO) that learns maps between Bochner spaces, and a new learning framework to address these issues. This new paradigm leverages wisdom from traditional numerical PDE theory and techniques to refine the pipeline of commonly adopted end-to-end neural operator training and evaluations. Specifically, in the learning problems for the turbulent flow modeling by the Navier-Stokes Equations (NSE), the proposed architecture initiates the training with a few epochs for SFNO, concluding with the freezing of most model parameters. Then, the last linear spectral convolution layer is fine-tuned without the frequency truncation. The optimization uses a negative Sobolev norm for the first time as the loss in operator learning, defined through a reliable functional-type a posteriori error estimator whose evaluation is almost exact thanks to the Parseval identity. This design allows the neural operators to effectively tackle low-frequency errors while the relief of the de-aliasing filter addresses high-frequency errors. Numerical experiments on commonly used benchmarks for the 2D NSE demonstrate significant improvements in both computational efficiency and accuracy, compared to end-to-end evaluation and traditional numerical PDE solvers.

Contrails (condensation trails) are line-shaped ice clouds caused by aircraft and are likely the largest contributor of aviation-induced climate change. Contrail avoidance is potentially an inexpensive way to significantly reduce the climate impact of aviation. An automated contrail detection system is an essential tool to develop and evaluate contrail avoidance systems. In this paper, we present a human-labeled dataset named OpenContrails to train and evaluate contrail detection models based on GOES-16 Advanced Baseline Imager (ABI) data. We propose and evaluate a contrail detection model that incorporates temporal context for improved detection accuracy. The human labeled dataset and the contrail detection outputs are publicly available on Google Cloud Storage at gs://goes_contrails_dataset.

We consider the problem of reconstructing a full 360{\deg} photographic model of an object from a single image of it. We do so by fitting a neural radiance field to the image, but find this problem to be severely ill-posed. We thus take an off-the-self conditional image generator based on diffusion and engineer a prompt that encourages it to "dream up" novel views of the object. Using an approach inspired by DreamFields and DreamFusion, we fuse the given input view, the conditional prior, and other regularizers in a final, consistent reconstruction. We demonstrate state-of-the-art reconstruction results on benchmark images when compared to prior methods for monocular 3D reconstruction of objects. Qualitatively, our reconstructions provide a faithful match of the input view and a plausible extrapolation of its appearance and 3D shape, including to the side of the object not visible in the image.

We introduce Lagrangian Flow Networks (LFlows) for modeling fluid densities and velocities continuously in space and time. By construction, the proposed LFlows satisfy the continuity equation, a PDE describing mass conservation in its differentiable form. Our model is based on the insight that solutions to the continuity equation can be expressed as time-dependent density transformations via differentiable and invertible maps. This follows from classical theory of the existence and uniqueness of Lagrangian flows for smooth vector fields. Hence, we model fluid densities by transforming a base density with parameterized diffeomorphisms conditioned on time. The key benefit compared to methods relying on numerical ODE solvers or PINNs is that the analytic expression of the velocity is always consistent with changes in density. Furthermore, we require neither expensive numerical solvers, nor additional penalties to enforce the PDE. LFlows show higher predictive accuracy in density modeling tasks compared to competing models in 2D and 3D, while being computationally efficient. As a real-world application, we model bird migration based on sparse weather radar measurements.

Recognizing the prevalence of domain shift as a common challenge in machine learning, various domain generalization (DG) techniques have been developed to enhance the performance of machine learning systems when dealing with out-of-distribution (OOD) data. Furthermore, in real-world scenarios, data distributions can gradually change across a sequence of sequential domains. While current methodologies primarily focus on improving model effectiveness within these new domains, they often overlook fairness issues throughout the learning process. In response, we introduce an innovative framework called Counterfactual Fairness-Aware Domain Generalization with Sequential Autoencoder (CDSAE). This approach effectively separates environmental information and sensitive attributes from the embedded representation of classification features. This concurrent separation not only greatly improves model generalization across diverse and unfamiliar domains but also effectively addresses challenges related to unfair classification. Our strategy is rooted in the principles of causal inference to tackle these dual issues. To examine the intricate relationship between semantic information, sensitive attributes, and environmental cues, we systematically categorize exogenous uncertainty factors into four latent variables: 1) semantic information influenced by sensitive attributes, 2) semantic information unaffected by sensitive attributes, 3) environmental cues influenced by sensitive attributes, and 4) environmental cues unaffected by sensitive attributes. By incorporating fairness regularization, we exclusively employ semantic information for classification purposes. Empirical validation on synthetic and real-world datasets substantiates the effectiveness of our approach, demonstrating improved accuracy levels while ensuring the preservation of fairness in the evolving landscape of continuous domains.

The classical development of neural networks has primarily focused on learning mappings between finite-dimensional Euclidean spaces. Recently, this has been generalized to neural operators that learn mappings between function spaces. For partial differential equations (PDEs), neural operators directly learn the mapping from any functional parametric dependence to the solution. Thus, they learn an entire family of PDEs, in contrast to classical methods which solve one instance of the equation. In this work, we formulate a new neural operator by parameterizing the integral kernel directly in Fourier space, allowing for an expressive and efficient architecture. We perform experiments on Burgers' equation, Darcy flow, and Navier-Stokes equation. The Fourier neural operator is the first ML-based method to successfully model turbulent flows with zero-shot super-resolution. It is up to three orders of magnitude faster compared to traditional PDE solvers. Additionally, it achieves superior accuracy compared to previous learning-based solvers under fixed resolution.

The numerical solution of partial differential equations (PDEs) is difficult, having led to a century of research so far. Recently, there have been pushes to build neural--numerical hybrid solvers, which piggy-backs the modern trend towards fully end-to-end learned systems. Most works so far can only generalize over a subset of properties to which a generic solver would be faced, including: resolution, topology, geometry, boundary conditions, domain discretization regularity, dimensionality, etc. In this work, we build a solver, satisfying these properties, where all the components are based on neural message passing, replacing all heuristically designed components in the computation graph with backprop-optimized neural function approximators. We show that neural message passing solvers representationally contain some classical methods, such as finite differences, finite volumes, and WENO schemes. In order to encourage stability in training autoregressive models, we put forward a method that is based on the principle of zero-stability, posing stability as a domain adaptation problem. We validate our method on various fluid-like flow problems, demonstrating fast, stable, and accurate performance across different domain topologies, equation parameters, discretizations, etc., in 1D and 2D.

Real-time high-accuracy optical flow estimation is crucial for various real-world applications. While recent learning-based optical flow methods have achieved high accuracy, they often come with significant computational costs. In this paper, we propose a highly efficient optical flow method that balances high accuracy with reduced computational demands. Building upon NeuFlow v1, we introduce new components including a much more light-weight backbone and a fast refinement module. Both these modules help in keeping the computational demands light while providing close to state of the art accuracy. Compares to other state of the art methods, our model achieves a 10x-70x speedup while maintaining comparable performance on both synthetic and real-world data. It is capable of running at over 20 FPS on 512x384 resolution images on a Jetson Orin Nano. The full training and evaluation code is available at https://github.com/neufieldrobotics/NeuFlow_v2.

In the literature, flows produced by synthetic jets (SJ) have been studied extensively through experiments and numeric simulations. The essential physics of such a complex system has been simplified successfully to Lumped-element models in a wide range of conditions. LE models effectively predict the pressure in the cavity and the velocity in the neck of SJ. But, this does not comprise the complete dynamics of SJ. As soon as the flow starts separating from the neck of the SJ device, vortices and jets form at some distance downstream. These structures are the result of loosening the flow boundaries. Despite such a dramatic change, predictions of LE models remain unverified by measurements of the fully developed jet. We compared predictions of momentum transfer using an LE model with measurements of size and velocity of a fully developed jet/vortex detached from an SJ. Our SJ device operated with air as an active fluid. Comparing measurements and predictions, we found a constant difference for the higher sound pressures. However, the predictions and the measurements follow similar trends. Additionally, we found that the decay rate of the flow regime given by the relationship between the Reynolds and the Strouhal numbers differs significantly when the flow is studied within the neck and downstream the cavity.

Memory complexity and data scarcity have so far prohibited learning solution operators of partial differential equations (PDEs) at high resolutions. We address these limitations by introducing a new data efficient and highly parallelizable operator learning approach with reduced memory requirement and better generalization, called multi-grid tensorized neural operator (MG-TFNO). MG-TFNO scales to large resolutions by leveraging local and global structures of full-scale, real-world phenomena, through a decomposition of both the input domain and the operator's parameter space. Our contributions are threefold: i) we enable parallelization over input samples with a novel multi-grid-based domain decomposition, ii) we represent the parameters of the model in a high-order latent subspace of the Fourier domain, through a global tensor factorization, resulting in an extreme reduction in the number of parameters and improved generalization, and iii) we propose architectural improvements to the backbone FNO. Our approach can be used in any operator learning setting. We demonstrate superior performance on the turbulent Navier-Stokes equations where we achieve less than half the error with over 150x compression. The tensorization combined with the domain decomposition, yields over 150x reduction in the number of parameters and 7x reduction in the domain size without losses in accuracy, while slightly enabling parallelism.

Physics-informed neural networks (PINNs) leverage neural-networks to find the solutions of partial differential equation (PDE)-constrained optimization problems with initial conditions and boundary conditions as soft constraints. These soft constraints are often considered to be the sources of the complexity in the training phase of PINNs. Here, we demonstrate that the challenge of training (i) persists even when the boundary conditions are strictly enforced, and (ii) is closely related to the Kolmogorov n-width associated with problems demonstrating transport, convection, traveling waves, or moving fronts. Given this realization, we describe the mechanism underlying the training schemes such as those used in eXtended PINNs (XPINN), curriculum regularization, and sequence-to-sequence learning. For an important category of PDEs, i.e., governed by non-linear convection-diffusion equation, we propose reformulating PINNs on a Lagrangian frame of reference, i.e., LPINNs, as a PDE-informed solution. A parallel architecture with two branches is proposed. One branch solves for the state variables on the characteristics, and the second branch solves for the low-dimensional characteristics curves. The proposed architecture conforms to the causality innate to the convection, and leverages the direction of travel of the information in the domain. Finally, we demonstrate that the loss landscapes of LPINNs are less sensitive to the so-called "complexity" of the problems, compared to those in the traditional PINNs in the Eulerian framework.

The accuracy of learning-based optical flow estimation models heavily relies on the realism of the training datasets. Current approaches for generating such datasets either employ synthetic data or generate images with limited realism. However, the domain gap of these data with real-world scenes constrains the generalization of the trained model to real-world applications. To address this issue, we investigate generating realistic optical flow datasets from real-world images. Firstly, to generate highly realistic new images, we construct a layered depth representation, known as multiplane images (MPI), from single-view images. This allows us to generate novel view images that are highly realistic. To generate optical flow maps that correspond accurately to the new image, we calculate the optical flows of each plane using the camera matrix and plane depths. We then project these layered optical flows into the output optical flow map with volume rendering. Secondly, to ensure the realism of motion, we present an independent object motion module that can separate the camera and dynamic object motion in MPI. This module addresses the deficiency in MPI-based single-view methods, where optical flow is generated only by camera motion and does not account for any object movement. We additionally devise a depth-aware inpainting module to merge new images with dynamic objects and address unnatural motion occlusions. We show the superior performance of our method through extensive experiments on real-world datasets. Moreover, our approach achieves state-of-the-art performance in both unsupervised and supervised training of learning-based models. The code will be made publicly available at: https://github.com/Sharpiless/MPI-Flow.

Recently, data-driven simulators based on graph neural networks have gained attention in modeling physical systems on unstructured meshes. However, they struggle with long-range dependencies in fluid flows, particularly in refined mesh regions. This challenge, known as the 'over-squashing' problem, hinders information propagation. While existing graph rewiring methods address this issue to some extent, they only consider graph topology, overlooking the underlying physical phenomena. We propose Physics-Informed Ollivier-Ricci Flow (PIORF), a novel rewiring method that combines physical correlations with graph topology. PIORF uses Ollivier-Ricci curvature (ORC) to identify bottleneck regions and connects these areas with nodes in high-velocity gradient nodes, enabling long-range interactions and mitigating over-squashing. Our approach is computationally efficient in rewiring edges and can scale to larger simulations. Experimental results on 3 fluid dynamics benchmark datasets show that PIORF consistently outperforms baseline models and existing rewiring methods, achieving up to 26.2 improvement.

We present a novel approach to accelerate stochastic gradient descent (SGD) by utilizing curvature information obtained from Hessian-vector products or finite differences of parameters and gradients, similar to the BFGS algorithm. Our approach involves two preconditioners: a matrix-free preconditioner and a low-rank approximation preconditioner. We update both preconditioners online using a criterion that is robust to stochastic gradient noise and does not require line search or damping. To preserve the corresponding symmetry or invariance, our preconditioners are constrained to certain connected Lie groups. The Lie group's equivariance property simplifies the preconditioner fitting process, while its invariance property eliminates the need for damping, which is commonly required in second-order optimizers. As a result, the learning rate for parameter updating and the step size for preconditioner fitting are naturally normalized, and their default values work well in most scenarios. Our proposed approach offers a promising direction for improving the convergence of SGD with low computational overhead. We demonstrate that Preconditioned SGD (PSGD) outperforms SoTA on Vision, NLP, and RL tasks across multiple modern deep-learning architectures. We have provided code for reproducing toy and large scale experiments in this paper.

Users like sharing personal photos with others through social media. At the same time, they might want to make automatic identification in such photos difficult or even impossible. Classic obfuscation methods such as blurring are not only unpleasant but also not as effective as one would expect. Recent studies on adversarial image perturbations (AIP) suggest that it is possible to confuse recognition systems effectively without unpleasant artifacts. However, in the presence of counter measures against AIPs, it is unclear how effective AIP would be in particular when the choice of counter measure is unknown. Game theory provides tools for studying the interaction between agents with uncertainties in the strategies. We introduce a general game theoretical framework for the user-recogniser dynamics, and present a case study that involves current state of the art AIP and person recognition techniques. We derive the optimal strategy for the user that assures an upper bound on the recognition rate independent of the recogniser's counter measure. Code is available at https://goo.gl/hgvbNK.

This paper tackles the challenge of detecting partially manipulated facial deepfakes, which involve subtle alterations to specific facial features while retaining the overall context, posing a greater detection difficulty than fully synthetic faces. We leverage the Contrastive Language-Image Pre-training (CLIP) model, specifically its ViT-L/14 visual encoder, to develop a generalizable detection method that performs robustly across diverse datasets and unknown forgery techniques with minimal modifications to the original model. The proposed approach utilizes parameter-efficient fine-tuning (PEFT) techniques, such as LN-tuning, to adjust a small subset of the model's parameters, preserving CLIP's pre-trained knowledge and reducing overfitting. A tailored preprocessing pipeline optimizes the method for facial images, while regularization strategies, including L2 normalization and metric learning on a hyperspherical manifold, enhance generalization. Trained on the FaceForensics++ dataset and evaluated in a cross-dataset fashion on Celeb-DF-v2, DFDC, FFIW, and others, the proposed method achieves competitive detection accuracy comparable to or outperforming much more complex state-of-the-art techniques. This work highlights the efficacy of CLIP's visual encoder in facial deepfake detection and establishes a simple, powerful baseline for future research, advancing the field of generalizable deepfake detection. The code is available at: https://github.com/yermandy/deepfake-detection

The continued release of new and better image generation models increases the demand for synthetic image detectors. In such a dynamic field, detectors need to be able to generalize widely and be robust to uncontrolled alterations. The present work is motivated by this setting, when looking at the role of time, image transformations and data sources, for detector generalization. In these experiments, none of the evaluated detectors is found universal, but results indicate an ensemble could be. Experiments on data collected in the wild show this task to be more challenging than the one defined by large-scale datasets, pointing to a gap between experimentation and actual practice. Finally, we observe a race equilibrium effect, where better generators lead to better detectors, and vice versa. We hypothesize this pushes the field towards a perpetually close race between generators and detectors.

Many training data attribution (TDA) methods aim to estimate how a model's behavior would change if one or more data points were removed from the training set. Methods based on implicit differentiation, such as influence functions, can be made computationally efficient, but fail to account for underspecification, the implicit bias of the optimization algorithm, or multi-stage training pipelines. By contrast, methods based on unrolling address these issues but face scalability challenges. In this work, we connect the implicit-differentiation-based and unrolling-based approaches and combine their benefits by introducing Source, an approximate unrolling-based TDA method that is computed using an influence-function-like formula. While being computationally efficient compared to unrolling-based approaches, Source is suitable in cases where implicit-differentiation-based approaches struggle, such as in non-converged models and multi-stage training pipelines. Empirically, Source outperforms existing TDA techniques in counterfactual prediction, especially in settings where implicit-differentiation-based approaches fall short.

The spatiotemporal resolution of Partial Differential Equations (PDEs) plays important roles in the mathematical description of the world's physical phenomena. In general, scientists and engineers solve PDEs numerically by the use of computationally demanding solvers. Recently, deep learning algorithms have emerged as a viable alternative for obtaining fast solutions for PDEs. Models are usually trained on synthetic data generated by solvers, stored on disk and read back for training. This paper advocates that relying on a traditional static dataset to train these models does not allow the full benefit of the solver to be used as a data generator. It proposes an open source online training framework for deep surrogate models. The framework implements several levels of parallelism focused on simultaneously generating numerical simulations and training deep neural networks. This approach suppresses the I/O and storage bottleneck associated with disk-loaded datasets, and opens the way to training on significantly larger datasets. Experiments compare the offline and online training of four surrogate models, including state-of-the-art architectures. Results indicate that exposing deep surrogate models to more dataset diversity, up to hundreds of GB, can increase model generalization capabilities. Fully connected neural networks, Fourier Neural Operator (FNO), and Message Passing PDE Solver prediction accuracy is improved by 68%, 16% and 7%, respectively.

A machine learning method was applied to solve an inverse airfoil design problem. A conditional VAE-WGAN-gp model, which couples the conditional variational autoencoder (VAE) and Wasserstein generative adversarial network with gradient penalty (WGAN-gp), is proposed for an airfoil generation method, and then it is compared with the WGAN-gp and VAE models. The VAEGAN model couples the VAE and GAN models, which enables feature extraction in the GAN models. In airfoil generation tasks, to generate airfoil shapes that satisfy lift coefficient requirements, it is known that VAE outperforms WGAN-gp with respect to the accuracy of the reproduction of the lift coefficient, whereas GAN outperforms VAE with respect to the smoothness and variations of generated shapes. In this study, VAE-WGAN-gp demonstrated a good performance in all three aspects. Latent distribution was also studied to compare the feature extraction ability of the proposed method.

We propose conditional flows of the maximum mean discrepancy (MMD) with the negative distance kernel for posterior sampling and conditional generative modeling. This MMD, which is also known as energy distance, has several advantageous properties like efficient computation via slicing and sorting. We approximate the joint distribution of the ground truth and the observations using discrete Wasserstein gradient flows and establish an error bound for the posterior distributions. Further, we prove that our particle flow is indeed a Wasserstein gradient flow of an appropriate functional. The power of our method is demonstrated by numerical examples including conditional image generation and inverse problems like superresolution, inpainting and computed tomography in low-dose and limited-angle settings.

Machine learning models are known to be susceptible to adversarial perturbation. One famous attack is the adversarial patch, a sticker with a particularly crafted pattern that makes the model incorrectly predict the object it is placed on. This attack presents a critical threat to cyber-physical systems that rely on cameras such as autonomous cars. Despite the significance of the problem, conducting research in this setting has been difficult; evaluating attacks and defenses in the real world is exceptionally costly while synthetic data are unrealistic. In this work, we propose the REAP (REalistic Adversarial Patch) benchmark, a digital benchmark that allows the user to evaluate patch attacks on real images, and under real-world conditions. Built on top of the Mapillary Vistas dataset, our benchmark contains over 14,000 traffic signs. Each sign is augmented with a pair of geometric and lighting transformations, which can be used to apply a digitally generated patch realistically onto the sign. Using our benchmark, we perform the first large-scale assessments of adversarial patch attacks under realistic conditions. Our experiments suggest that adversarial patch attacks may present a smaller threat than previously believed and that the success rate of an attack on simpler digital simulations is not predictive of its actual effectiveness in practice. We release our benchmark publicly at https://github.com/wagner-group/reap-benchmark.

We incorporate discrete and continuous time Markov processes as building blocks into probabilistic graphical models with latent and observed variables. We introduce the automatic Backward Filtering Forward Guiding (BFFG) paradigm (Mider et al., 2021) for programmable inference on latent states and model parameters. Our starting point is a generative model, a forward description of the probabilistic process dynamics. We backpropagate the information provided by observations through the model to transform the generative (forward) model into a pre-conditional model guided by the data. It approximates the actual conditional model with known likelihood-ratio between the two. The backward filter and the forward change of measure are suitable to be incorporated into a probabilistic programming context because they can be formulated as a set of transformation rules. The guided generative model can be incorporated in different approaches to efficiently sample latent states and parameters conditional on observations. We show applicability in a variety of settings, including Markov chains with discrete state space, interacting particle systems, state space models, branching diffusions and Gamma processes.

We propose Riemannian Flow Matching (RFM), a simple yet powerful framework for training continuous normalizing flows on manifolds. Existing methods for generative modeling on manifolds either require expensive simulation, are inherently unable to scale to high dimensions, or use approximations for limiting quantities that result in biased training objectives. Riemannian Flow Matching bypasses these limitations and offers several advantages over previous approaches: it is simulation-free on simple geometries, does not require divergence computation, and computes its target vector field in closed-form. The key ingredient behind RFM is the construction of a relatively simple premetric for defining target vector fields, which encompasses the existing Euclidean case. To extend to general geometries, we rely on the use of spectral decompositions to efficiently compute premetrics on the fly. Our method achieves state-of-the-art performance on many real-world non-Euclidean datasets, and we demonstrate tractable training on general geometries, including triangular meshes with highly non-trivial curvature and boundaries.

The lack of adversarial robustness has been recognized as an important issue for state-of-the-art machine learning (ML) models, e.g., deep neural networks (DNNs). Thereby, robustifying ML models against adversarial attacks is now a major focus of research. However, nearly all existing defense methods, particularly for robust training, made the white-box assumption that the defender has the access to the details of an ML model (or its surrogate alternatives if available), e.g., its architectures and parameters. Beyond existing works, in this paper we aim to address the problem of black-box defense: How to robustify a black-box model using just input queries and output feedback? Such a problem arises in practical scenarios, where the owner of the predictive model is reluctant to share model information in order to preserve privacy. To this end, we propose a general notion of defensive operation that can be applied to black-box models, and design it through the lens of denoised smoothing (DS), a first-order (FO) certified defense technique. To allow the design of merely using model queries, we further integrate DS with the zeroth-order (gradient-free) optimization. However, a direct implementation of zeroth-order (ZO) optimization suffers a high variance of gradient estimates, and thus leads to ineffective defense. To tackle this problem, we next propose to prepend an autoencoder (AE) to a given (black-box) model so that DS can be trained using variance-reduced ZO optimization. We term the eventual defense as ZO-AE-DS. In practice, we empirically show that ZO-AE- DS can achieve improved accuracy, certified robustness, and query complexity over existing baselines. And the effectiveness of our approach is justified under both image classification and image reconstruction tasks. Codes are available at https://github.com/damon-demon/Black-Box-Defense.

Detecting out-of-distribution (OOD) data is a critical challenge in machine learning due to model overconfidence, often without awareness of their epistemological limits. We hypothesize that ``neural collapse'', a phenomenon affecting in-distribution data for models trained beyond loss convergence, also influences OOD data. To benefit from this interplay, we introduce NECO, a novel post-hoc method for OOD detection, which leverages the geometric properties of ``neural collapse'' and of principal component spaces to identify OOD data. Our extensive experiments demonstrate that NECO achieves state-of-the-art results on both small and large-scale OOD detection tasks while exhibiting strong generalization capabilities across different network architectures. Furthermore, we provide a theoretical explanation for the effectiveness of our method in OOD detection. Code is available at https://gitlab.com/drti/neco

The accessibility of spatially distributed data, enabled by affordable sensors, field, and numerical experiments, has facilitated the development of data-driven solutions for scientific problems, including climate change, weather prediction, and urban planning. Neural Partial Differential Equations (Neural PDEs), which combine deep learning (DL) techniques with domain expertise (e.g., governing equations) for parameterization, have proven to be effective in capturing valuable correlations within spatiotemporal datasets. However, sparse and noisy measurements coupled with modeling approximation introduce aleatoric and epistemic uncertainties. Therefore, quantifying uncertainties propagated from model inputs to outputs remains a challenge and an essential goal for establishing the trustworthiness of Neural PDEs. This work evaluates various Uncertainty Quantification (UQ) approaches for both Forward and Inverse Problems in scientific applications. Specifically, we investigate the effectiveness of Bayesian methods, such as Hamiltonian Monte Carlo (HMC) and Monte-Carlo Dropout (MCD), and a more conventional approach, Deep Ensembles (DE). To illustrate their performance, we take two canonical PDEs: Burger's equation and the Navier-Stokes equation. Our results indicate that Neural PDEs can effectively reconstruct flow systems and predict the associated unknown parameters. However, it is noteworthy that the results derived from Bayesian methods, based on our observations, tend to display a higher degree of certainty in their predictions as compared to those obtained using the DE. This elevated certainty in predictions suggests that Bayesian techniques might underestimate the true underlying uncertainty, thereby appearing more confident in their predictions than the DE approach.

Classifier-Free Guidance (CFG) is a fundamental technique in training conditional diffusion models. The common practice for CFG-based training is to use a single network to learn both conditional and unconditional noise prediction, with a small dropout rate for conditioning. However, we observe that the joint learning of unconditional noise with limited bandwidth in training results in poor priors for the unconditional case. More importantly, these poor unconditional noise predictions become a serious reason for degrading the quality of conditional generation. Inspired by the fact that most CFG-based conditional models are trained by fine-tuning a base model with better unconditional generation, we first show that simply replacing the unconditional noise in CFG with that predicted by the base model can significantly improve conditional generation. Furthermore, we show that a diffusion model other than the one the fine-tuned model was trained on can be used for unconditional noise replacement. We experimentally verify our claim with a range of CFG-based conditional models for both image and video generation, including Zero-1-to-3, Versatile Diffusion, DiT, DynamiCrafter, and InstructPix2Pix.

Current scene flow methods broadly fail to describe motion on small objects, and current scene flow evaluation protocols hide this failure by averaging over many points, with most drawn larger objects. To fix this evaluation failure, we propose a new evaluation protocol, Bucket Normalized EPE, which is class-aware and speed-normalized, enabling contextualized error comparisons between object types that move at vastly different speeds. To highlight current method failures, we propose a frustratingly simple supervised scene flow baseline, TrackFlow, built by bolting a high-quality pretrained detector (trained using many class rebalancing techniques) onto a simple tracker, that produces state-of-the-art performance on current standard evaluations and large improvements over prior art on our new evaluation. Our results make it clear that all scene flow evaluations must be class and speed aware, and supervised scene flow methods must address point class imbalances. We release the evaluation code publicly at https://github.com/kylevedder/BucketedSceneFlowEval.

Artificial Intelligence (AI) weather prediction (AIWP) models are powerful tools for medium-range forecasts but often lack physical consistency, leading to outputs that violate conservation laws. This study introduces a set of novel physics-based schemes designed to enforce the conservation of global dry air mass, moisture budget, and total atmospheric energy in AIWP models. The schemes are highly modular, allowing for seamless integration into a wide range of AI model architectures. Forecast experiments are conducted to demonstrate the benefit of conservation schemes using FuXi, an example AIWP model, modified and adapted for 1.0-degree grid spacing. Verification results show that the conservation schemes can guide the model in producing forecasts that obey conservation laws. The forecast skills of upper-air and surface variables are also improved, with longer forecast lead times receiving larger benefits. Notably, large performance gains are found in the total precipitation forecasts, owing to the reduction of drizzle bias. The proposed conservation schemes establish a foundation for implementing other physics-based schemes in the future. They also provide a new way to integrate atmospheric domain knowledge into the design and refinement of AIWP models.

We present ConDiff, a novel dataset for scientific machine learning. ConDiff focuses on the parametric diffusion equation with space dependent coefficients, a fundamental problem in many applications of partial differential equations (PDEs). The main novelty of the proposed dataset is that we consider discontinuous coefficients with high contrast. These coefficient functions are sampled from a selected set of distributions. This class of problems is not only of great academic interest, but is also the basis for describing various environmental and industrial problems. In this way, ConDiff shortens the gap with real-world problems while remaining fully synthetic and easy to use. ConDiff consists of a diverse set of diffusion equations with coefficients covering a wide range of contrast levels and heterogeneity with a measurable complexity metric for clearer comparison between different coefficient functions. We baseline ConDiff on standard deep learning models in the field of scientific machine learning. By providing a large number of problem instances, each with its own coefficient function and right-hand side, we hope to encourage the development of novel physics-based deep learning approaches, such as neural operators, ultimately driving progress towards more accurate and efficient solutions of complex PDE problems.

A triangular mesh is one of the most popular 3D data representations. As such, the deployment of deep neural networks for mesh processing is widely spread and is increasingly attracting more attention. However, neural networks are prone to adversarial attacks, where carefully crafted inputs impair the model's functionality. The need to explore these vulnerabilities is a fundamental factor in the future development of 3D-based applications. Recently, mesh attacks were studied on the semantic level, where classifiers are misled to produce wrong predictions. Nevertheless, mesh surfaces possess complex geometric attributes beyond their semantic meaning, and their analysis often includes the need to encode and reconstruct the geometry of the shape. We propose a novel framework for a geometric adversarial attack on a 3D mesh autoencoder. In this setting, an adversarial input mesh deceives the autoencoder by forcing it to reconstruct a different geometric shape at its output. The malicious input is produced by perturbing a clean shape in the spectral domain. Our method leverages the spectral decomposition of the mesh along with additional mesh-related properties to obtain visually credible results that consider the delicacy of surface distortions. Our code is publicly available at https://github.com/StolikTomer/SAGA.

Out-of-distribution (OOD) detection is critical to ensure the safe deployment of deep learning models in critical applications. Deep learning models can often misidentify OOD samples as in-distribution (ID) samples. This vulnerability worsens in the presence of spurious correlation in the training set. Likewise, in fine-grained classification settings, detection of fine-grained OOD samples becomes inherently challenging due to their high similarity to ID samples. However, current research on OOD detection has largely ignored these challenging scenarios, focusing instead on relatively easier (conventional) cases. In this work, we present a unified Approach to Spurious, fine-grained, and Conventional OOD Detection (ASCOOD). First, we propose synthesizing virtual outliers from ID data by approximating the destruction of invariant features. To this end, we identify invariant features with the pixel attribution method using the model being learned. This approach eliminates the burden of curating external OOD datasets. Then, we simultaneously incentivize ID classification and predictive uncertainty towards virtual outliers leveraging standardized feature representation. Our approach effectively mitigates the impact of spurious correlations and encourages capturing fine-grained attributes. Extensive experiments across seven datasets demonstrate the merit of ASCOOD in spurious, fine-grained, and conventional settings. The code is available at: https://github.com/sudarshanregmi/ASCOOD/

When learning simulations for modeling physical phenomena in industrial designs, geometrical variabilities are of prime interest. While classical regression techniques prove effective for parameterized geometries, practical scenarios often involve the absence of shape parametrization during the inference stage, leaving us with only mesh discretizations as available data. Learning simulations from such mesh-based representations poses significant challenges, with recent advances relying heavily on deep graph neural networks to overcome the limitations of conventional machine learning approaches. Despite their promising results, graph neural networks exhibit certain drawbacks, including their dependency on extensive datasets and limitations in providing built-in predictive uncertainties or handling large meshes. In this work, we propose a machine learning method that do not rely on graph neural networks. Complex geometrical shapes and variations with fixed topology are dealt with using well-known mesh morphing onto a common support, combined with classical dimensionality reduction techniques and Gaussian processes. The proposed methodology can easily deal with large meshes without the need for explicit shape parameterization and provides crucial predictive uncertainties, which are essential for informed decision-making. In the considered numerical experiments, the proposed method is competitive with respect to existing graph neural networks, regarding training efficiency and accuracy of the predictions.

Customizing diffusion models to generate identity-preserving images from user-provided reference images is an intriguing new problem. The prevalent approaches typically require training on extensive domain-specific images to achieve identity preservation, which lacks flexibility across different use cases. To address this issue, we exploit classifier guidance, a training-free technique that steers diffusion models using an existing classifier, for personalized image generation. Our study shows that based on a recent rectified flow framework, the major limitation of vanilla classifier guidance in requiring a special classifier can be resolved with a simple fixed-point solution, allowing flexible personalization with off-the-shelf image discriminators. Moreover, its solving procedure proves to be stable when anchored to a reference flow trajectory, with a convergence guarantee. The derived method is implemented on rectified flow with different off-the-shelf image discriminators, delivering advantageous personalization results for human faces, live subjects, and certain objects. Code is available at https://github.com/feifeiobama/RectifID.

Neural networks have shown great potential in accelerating the solution of partial differential equations (PDEs). Recently, there has been a growing interest in introducing physics constraints into training neural PDE solvers to reduce the use of costly data and improve the generalization ability. However, these physics constraints, based on certain finite dimensional approximations over the function space, must resolve the smallest scaled physics to ensure the accuracy and stability of the simulation, resulting in high computational costs from large input, output, and neural networks. This paper proposes a general acceleration methodology called NeuralStagger by spatially and temporally decomposing the original learning tasks into several coarser-resolution subtasks. We define a coarse-resolution neural solver for each subtask, which requires fewer computational resources, and jointly train them with the vanilla physics-constrained loss by simply arranging their outputs to reconstruct the original solution. Due to the perfect parallelism between them, the solution is achieved as fast as a coarse-resolution neural solver. In addition, the trained solvers bring the flexibility of simulating with multiple levels of resolution. We demonstrate the successful application of NeuralStagger on 2D and 3D fluid dynamics simulations, which leads to an additional 10sim100times speed-up. Moreover, the experiment also shows that the learned model could be well used for optimal control.

When solving inverse problems, it is increasingly popular to use pre-trained diffusion models as plug-and-play priors. This framework can accommodate different forward models without re-training while preserving the generative capability of diffusion models. Despite their success in many imaging inverse problems, most existing methods rely on privileged information such as derivative, pseudo-inverse, or full knowledge about the forward model. This reliance poses a substantial limitation that restricts their use in a wide range of problems where such information is unavailable, such as in many scientific applications. To address this issue, we propose Ensemble Kalman Diffusion Guidance (EnKG) for diffusion models, a derivative-free approach that can solve inverse problems by only accessing forward model evaluations and a pre-trained diffusion model prior. We study the empirical effectiveness of our method across various inverse problems, including scientific settings such as inferring fluid flows and astronomical objects, which are highly non-linear inverse problems that often only permit black-box access to the forward model.

Machine learning based solvers have garnered much attention in physical simulation and scientific computing, with a prominent example, physics-informed neural networks (PINNs). However, PINNs often struggle to solve high-frequency and multi-scale PDEs, which can be due to spectral bias during neural network training. To address this problem, we resort to the Gaussian process (GP) framework. To flexibly capture the dominant frequencies, we model the power spectrum of the PDE solution with a student t mixture or Gaussian mixture. We apply the inverse Fourier transform to obtain the covariance function (by Wiener-Khinchin theorem). The covariance derived from the Gaussian mixture spectrum corresponds to the known spectral mixture kernel. Next, we estimate the mixture weights in the log domain, which we show is equivalent to placing a Jeffreys prior. It automatically induces sparsity, prunes excessive frequencies, and adjusts the remaining toward the ground truth. Third, to enable efficient and scalable computation on massive collocation points, which are critical to capture high frequencies, we place the collocation points on a grid, and multiply our covariance function at each input dimension. We use the GP conditional mean to predict the solution and its derivatives so as to fit the boundary condition and the equation itself. As a result, we can derive a Kronecker product structure in the covariance matrix. We use Kronecker product properties and multilinear algebra to promote computational efficiency and scalability, without low-rank approximations. We show the advantage of our method in systematic experiments. The code is released at https://github.com/xuangu-fang/Gaussian-Process-Slover-for-High-Freq-PDE.

The weather forecasting system is important for science and society, and significant achievements have been made in applying artificial intelligence (AI) to medium-range weather forecasting. However, existing AI-based weather forecasting models rely on analysis or reanalysis products from traditional numerical weather prediction (NWP) systems as initial conditions for making predictions. Initial states are typically generated by traditional data assimilation components, which are computational expensive and time-consuming. Here we present an AI-based data assimilation model, i.e., Adas, for global weather variables. By introducing the confidence matrix, Adas employs gated convolution to handle sparse observations and gated cross-attention for capturing the interactions between the background and observations. Further, we combine Adas with the advanced AI-based forecasting model (i.e., FengWu) to construct the first end-to-end AI-based global weather forecasting system: FengWu-Adas. We demonstrate that Adas can assimilate global observations to produce high-quality analysis, enabling the system operate stably for long term. Moreover, we are the first to apply the methods to real-world scenarios, which is more challenging and has considerable practical application potential. We have also achieved the forecasts based on the analyses generated by AI with a skillful forecast lead time exceeding that of the IFS for the first time.

We introduce the concept of programmable feature engineering for time series modeling and propose a feature programming framework. This framework generates large amounts of predictive features for noisy multivariate time series while allowing users to incorporate their inductive bias with minimal effort. The key motivation of our framework is to view any multivariate time series as a cumulative sum of fine-grained trajectory increments, with each increment governed by a novel spin-gas dynamical Ising model. This fine-grained perspective motivates the development of a parsimonious set of operators that summarize multivariate time series in an abstract fashion, serving as the foundation for large-scale automated feature engineering. Numerically, we validate the efficacy of our method on several synthetic and real-world noisy time series datasets.

In engineering design, navigating complex decision-making landscapes demands a thorough exploration of the design, performance, and constraint spaces, often impeded by resource-intensive simulations. Data-driven methods can mitigate this challenge by harnessing historical data to delineate feasible domains, accelerate optimization, or evaluate designs. However, the implementation of these methods usually demands machine-learning expertise and multiple trials to choose the right method and hyperparameters. This makes them less accessible for numerous engineering situations. Additionally, there is an inherent trade-off between training speed and accuracy, with faster methods sometimes compromising precision. In our paper, we demonstrate that a recently released general-purpose transformer-based classification model, TabPFN, is both fast and accurate. Notably, it requires no dataset-specific training to assess new tabular data. TabPFN is a Prior-Data Fitted Network, which undergoes a one-time offline training across a broad spectrum of synthetic datasets and performs in-context learning. We evaluated TabPFN's efficacy across eight engineering design classification problems, contrasting it with seven other algorithms, including a state-of-the-art AutoML method. For these classification challenges, TabPFN consistently outperforms in speed and accuracy. It is also the most data-efficient and provides the added advantage of being differentiable and giving uncertainty estimates. Our findings advocate for the potential of pre-trained models that learn from synthetic data and require no domain-specific tuning to make data-driven engineering design accessible to a broader community and open ways to efficient general-purpose models valid across applications. Furthermore, we share a benchmark problem set for evaluating new classification algorithms in engineering design.

Autoregressive models have achieved promising results in natural language processing. However, for image generation tasks, they encounter substantial challenges in effectively capturing long-range dependencies, managing computational costs, and most crucially, defining meaningful autoregressive sequences that reflect natural image hierarchies. To address these issues, we present Next-Frequency Image Generation (NFIG), a novel framework that decomposes the image generation process into multiple frequency-guided stages. Our approach first generates low-frequency components to establish global structure with fewer tokens, then progressively adds higher-frequency details, following the natural spectral hierarchy of images. This principled autoregressive sequence not only improves the quality of generated images by better capturing true causal relationships between image components, but also significantly reduces computational overhead during inference. Extensive experiments demonstrate that NFIG achieves state-of-the-art performance with fewer steps, offering a more efficient solution for image generation, with 1.25times speedup compared to VAR-d20 while achieving better performance (FID: 2.81) on the ImageNet-256 benchmark. We hope that our insight of incorporating frequency-domain knowledge to guide autoregressive sequence design will shed light on future research. We will make our code publicly available upon acceptance of the paper.

Fourier Neural Operators (FNOs) have proven to be an efficient and effective method for resolution-independent operator learning in a broad variety of application areas across scientific machine learning. A key reason for their success is their ability to accurately model long-range dependencies in spatio-temporal data by learning global convolutions in a computationally efficient manner. To this end, FNOs rely on the discrete Fourier transform (DFT), however, DFTs cause visual and spectral artifacts as well as pronounced dissipation when learning operators in spherical coordinates since they incorrectly assume a flat geometry. To overcome this limitation, we generalize FNOs on the sphere, introducing Spherical FNOs (SFNOs) for learning operators on spherical geometries. We apply SFNOs to forecasting atmospheric dynamics, and demonstrate stable auto\-regressive rollouts for a year of simulated time (1,460 steps), while retaining physically plausible dynamics. The SFNO has important implications for machine learning-based simulation of climate dynamics that could eventually help accelerate our response to climate change.

Solving Bayesian inverse problems efficiently remains a significant challenge due to the complexity of posterior distributions and the computational cost of traditional sampling methods. Given a series of observations and the forward model, we want to recover the distribution of the parameters, conditioned on observed experimental data. We show, that combining Conditional Flow Mathching (CFM) with transformer-based architecture, we can efficiently sample from such kind of distribution, conditioned on variable number of observations.

We propose an approach to estimate the number of samples required for a model to reach a target performance. We find that the power law, the de facto principle to estimate model performance, leads to large error when using a small dataset (e.g., 5 samples per class) for extrapolation. This is because the log-performance error against the log-dataset size follows a nonlinear progression in the few-shot regime followed by a linear progression in the high-shot regime. We introduce a novel piecewise power law (PPL) that handles the two data regimes differently. To estimate the parameters of the PPL, we introduce a random forest regressor trained via meta learning that generalizes across classification/detection tasks, ResNet/ViT based architectures, and random/pre-trained initializations. The PPL improves the performance estimation on average by 37% across 16 classification and 33% across 10 detection datasets, compared to the power law. We further extend the PPL to provide a confidence bound and use it to limit the prediction horizon that reduces over-estimation of data by 76% on classification and 91% on detection datasets.

Data assimilation (DA), as an indispensable component within contemporary Numerical Weather Prediction (NWP) systems, plays a crucial role in generating the analysis that significantly impacts forecast performance. Nevertheless, the development of an efficient DA system poses significant challenges, particularly in establishing intricate relationships between the background data and the vast amount of multi-source observation data within limited time windows in operational settings. To address these challenges, researchers design complex pre-processing methods for each observation type, leveraging approximate modeling and the power of super-computing clusters to expedite solutions. The emergence of deep learning (DL) models has been a game-changer, offering unified multi-modal modeling, enhanced nonlinear representation capabilities, and superior parallelization. These advantages have spurred efforts to integrate DL models into various domains of weather modeling. Remarkably, DL models have shown promise in matching, even surpassing, the forecast accuracy of leading operational NWP models worldwide. This success motivates the exploration of DL-based DA frameworks tailored for weather forecasting models. In this study, we introduces FuxiDA, a generalized DL-based DA framework for assimilating satellite observations. By assimilating data from Advanced Geosynchronous Radiation Imager (AGRI) aboard Fengyun-4B, FuXi-DA consistently mitigates analysis errors and significantly improves forecast performance. Furthermore, through a series of single-observation experiments, Fuxi-DA has been validated against established atmospheric physics, demonstrating its consistency and reliability.

Unfairness in mortgage lending has created generational inequality among racial and ethnic groups in the US. Many studies address this problem, but most existing work focuses on correlation-based techniques. In our work, we use the framework of counterfactual fairness to train fair machine learning models. We propose a new causal graph for the variables available in the Home Mortgage Disclosure Act (HMDA) data. We use a matching-based approach instead of the latent variable modeling approach, because the former approach does not rely on any modeling assumptions. Furthermore, matching provides us with counterfactual pairs in which the race variable is isolated. We first demonstrate the unfairness in mortgage approval and interest rates between African-American and non-Hispanic White sub-populations. Then, we show that having balanced data using matching does not guarantee perfect counterfactual fairness of the machine learning models.

Current deep learning models for dynamics forecasting struggle with generalization. They can only forecast in a specific domain and fail when applied to systems with different parameters, external forces, or boundary conditions. We propose a model-based meta-learning method called DyAd which can generalize across heterogeneous domains by partitioning them into different tasks. DyAd has two parts: an encoder which infers the time-invariant hidden features of the task with weak supervision, and a forecaster which learns the shared dynamics of the entire domain. The encoder adapts and controls the forecaster during inference using adaptive instance normalization and adaptive padding. Theoretically, we prove that the generalization error of such procedure is related to the task relatedness in the source domain, as well as the domain differences between source and target. Experimentally, we demonstrate that our model outperforms state-of-the-art approaches on both turbulent flow and real-world ocean data forecasting tasks.

Reliable probability estimation is of crucial importance in many real-world applications where there is inherent (aleatoric) uncertainty. Probability-estimation models are trained on observed outcomes (e.g. whether it has rained or not, or whether a patient has died or not), because the ground-truth probabilities of the events of interest are typically unknown. The problem is therefore analogous to binary classification, with the difference that the objective is to estimate probabilities rather than predicting the specific outcome. This work investigates probability estimation from high-dimensional data using deep neural networks. There exist several methods to improve the probabilities generated by these models but they mostly focus on model (epistemic) uncertainty. For problems with inherent uncertainty, it is challenging to evaluate performance without access to ground-truth probabilities. To address this, we build a synthetic dataset to study and compare different computable metrics. We evaluate existing methods on the synthetic data as well as on three real-world probability estimation tasks, all of which involve inherent uncertainty: precipitation forecasting from radar images, predicting cancer patient survival from histopathology images, and predicting car crashes from dashcam videos. We also give a theoretical analysis of a model for high-dimensional probability estimation which reproduces several of the phenomena evinced in our experiments. Finally, we propose a new method for probability estimation using neural networks, which modifies the training process to promote output probabilities that are consistent with empirical probabilities computed from the data. The method outperforms existing approaches on most metrics on the simulated as well as real-world data.

Generalization to out-of-distribution (OOD) data is a critical challenge in machine learning. Ensemble-based methods, like weight space ensembles that interpolate model parameters, have been shown to achieve superior OOD performance. However, the underlying mechanism for their effectiveness remains unclear. In this study, we closely examine WiSE-FT, a popular weight space ensemble method that interpolates between a pre-trained and a fine-tuned model. We observe an unexpected phenomenon, in which WiSE-FT successfully corrects many cases where each individual model makes incorrect predictions, which contributes significantly to its OOD effectiveness. To gain further insights, we conduct theoretical analysis in a multi-class setting with a large number of spurious features. Our analysis predicts the above phenomenon and it further shows that ensemble-based models reduce prediction errors in the OOD settings by utilizing a more diverse set of spurious features. Contrary to the conventional wisdom that focuses on learning invariant features for better OOD performance, our findings suggest that incorporating a large number of diverse spurious features weakens their individual contributions, leading to improved overall OOD generalization performance. Empirically we demonstrate the effectiveness of utilizing diverse spurious features on a MultiColorMNIST dataset, and our experimental results are consistent with the theoretical analysis. Building upon the new theoretical insights into the efficacy of ensemble methods, we further identify an issue of WiSE-FT caused by the overconfidence of fine-tuned models in OOD situations. This overconfidence magnifies the fine-tuned model's incorrect prediction, leading to deteriorated OOD ensemble performance. To remedy this problem, we propose a novel method called BAlaNced averaGing (BANG), which significantly enhances the OOD performance of WiSE-FT.

Scene flow estimation is the task of describing the 3D motion field between temporally successive point clouds. State-of-the-art methods use strong priors and test-time optimization techniques, but require on the order of tens of seconds to process full-size point clouds, making them unusable as computer vision primitives for real-time applications such as open world object detection. Feedforward methods are considerably faster, running on the order of tens to hundreds of milliseconds for full-size point clouds, but require expensive human supervision. To address both limitations, we propose Scene Flow via Distillation, a simple, scalable distillation framework that uses a label-free optimization method to produce pseudo-labels to supervise a feedforward model. Our instantiation of this framework, ZeroFlow, achieves state-of-the-art performance on the Argoverse 2 Self-Supervised Scene Flow Challenge while using zero human labels by simply training on large-scale, diverse unlabeled data. At test-time, ZeroFlow is over 1000x faster than label-free state-of-the-art optimization-based methods on full-size point clouds (34 FPS vs 0.028 FPS) and over 1000x cheaper to train on unlabeled data compared to the cost of human annotation (\394 vs ~750,000). To facilitate further research, we will release our code, trained model weights, and high quality pseudo-labels for the Argoverse 2 and Waymo Open datasets.

We present As-Plausible-as-Possible (APAP) mesh deformation technique that leverages 2D diffusion priors to preserve the plausibility of a mesh under user-controlled deformation. Our framework uses per-face Jacobians to represent mesh deformations, where mesh vertex coordinates are computed via a differentiable Poisson Solve. The deformed mesh is rendered, and the resulting 2D image is used in the Score Distillation Sampling (SDS) process, which enables extracting meaningful plausibility priors from a pretrained 2D diffusion model. To better preserve the identity of the edited mesh, we fine-tune our 2D diffusion model with LoRA. Gradients extracted by SDS and a user-prescribed handle displacement are then backpropagated to the per-face Jacobians, and we use iterative gradient descent to compute the final deformation that balances between the user edit and the output plausibility. We evaluate our method with 2D and 3D meshes and demonstrate qualitative and quantitative improvements when using plausibility priors over geometry-preservation or distortion-minimization priors used by previous techniques. Our project page is at: https://as-plausible-aspossible.github.io/

We introduce StreamDiffusion, a real-time diffusion pipeline designed for interactive image generation. Existing diffusion models are adept at creating images from text or image prompts, yet they often fall short in real-time interaction. This limitation becomes particularly evident in scenarios involving continuous input, such as Metaverse, live video streaming, and broadcasting, where high throughput is imperative. To address this, we present a novel approach that transforms the original sequential denoising into the batching denoising process. Stream Batch eliminates the conventional wait-and-interact approach and enables fluid and high throughput streams. To handle the frequency disparity between data input and model throughput, we design a novel input-output queue for parallelizing the streaming process. Moreover, the existing diffusion pipeline uses classifier-free guidance(CFG), which requires additional U-Net computation. To mitigate the redundant computations, we propose a novel residual classifier-free guidance (RCFG) algorithm that reduces the number of negative conditional denoising steps to only one or even zero. Besides, we introduce a stochastic similarity filter(SSF) to optimize power consumption. Our Stream Batch achieves around 1.5x speedup compared to the sequential denoising method at different denoising levels. The proposed RCFG leads to speeds up to 2.05x higher than the conventional CFG. Combining the proposed strategies and existing mature acceleration tools makes the image-to-image generation achieve up-to 91.07fps on one RTX4090, improving the throughputs of AutoPipline developed by Diffusers over 59.56x. Furthermore, our proposed StreamDiffusion also significantly reduces the energy consumption by 2.39x on one RTX3060 and 1.99x on one RTX4090, respectively.

Video Anomaly Detection (VAD) is crucial for applications such as security surveillance and autonomous driving. However, existing VAD methods provide little rationale behind detection, hindering public trust in real-world deployments. In this paper, we approach VAD with a reasoning framework. Although Large Language Models (LLMs) have shown revolutionary reasoning ability, we find that their direct use falls short of VAD. Specifically, the implicit knowledge pre-trained in LLMs focuses on general context and thus may not apply to every specific real-world VAD scenario, leading to inflexibility and inaccuracy. To address this, we propose AnomalyRuler, a novel rule-based reasoning framework for VAD with LLMs. AnomalyRuler comprises two main stages: induction and deduction. In the induction stage, the LLM is fed with few-shot normal reference samples and then summarizes these normal patterns to induce a set of rules for detecting anomalies. The deduction stage follows the induced rules to spot anomalous frames in test videos. Additionally, we design rule aggregation, perception smoothing, and robust reasoning strategies to further enhance AnomalyRuler's robustness. AnomalyRuler is the first reasoning approach for the one-class VAD task, which requires only few-normal-shot prompting without the need for full-shot training, thereby enabling fast adaption to various VAD scenarios. Comprehensive experiments across four VAD benchmarks demonstrate AnomalyRuler's state-of-the-art detection performance and reasoning ability. AnomalyRuler is open-source and available at: https://github.com/Yuchen413/AnomalyRuler

Despite its widespread use in neural networks, error backpropagation has faced criticism for its lack of biological plausibility, suffering from issues such as the backward locking problem and the weight transport problem. These limitations have motivated researchers to explore more biologically plausible learning algorithms that could potentially shed light on how biological neural systems adapt and learn. Inspired by the counter-current exchange mechanisms observed in biological systems, we propose counter-current learning (CCL), a biologically plausible framework for credit assignment in neural networks. This framework employs a feedforward network to process input data and a feedback network to process targets, with each network enhancing the other through anti-parallel signal propagation. By leveraging the more informative signals from the bottom layer of the feedback network to guide the updates of the top layer of the feedforward network and vice versa, CCL enables the simultaneous transformation of source inputs to target outputs and the dynamic mutual influence of these transformations. Experimental results on MNIST, FashionMNIST, CIFAR10, and CIFAR100 datasets using multi-layer perceptrons and convolutional neural networks demonstrate that CCL achieves comparable performance to other biologically plausible algorithms while offering a more biologically realistic learning mechanism. Furthermore, we showcase the applicability of our approach to an autoencoder task, underscoring its potential for unsupervised representation learning. Our work presents a direction for biologically inspired and plausible learning algorithms, offering an alternative mechanism of learning and adaptation in neural networks.

Expert interpretation of anatomical images of the human brain is the central part of neuro-radiology. Several machine learning-based techniques have been proposed to assist in the analysis process. However, the ML models typically need to be trained to perform a specific task, e.g., brain tumour segmentation or classification. Not only do the corresponding training data require laborious manual annotations, but a wide variety of abnormalities can be present in a human brain MRI - even more than one simultaneously, which renders representation of all possible anomalies very challenging. Hence, a possible solution is an unsupervised anomaly detection (UAD) system that can learn a data distribution from an unlabelled dataset of healthy subjects and then be applied to detect out of distribution samples. Such a technique can then be used to detect anomalies - lesions or abnormalities, for example, brain tumours, without explicitly training the model for that specific pathology. Several Variational Autoencoder (VAE) based techniques have been proposed in the past for this task. Even though they perform very well on controlled artificially simulated anomalies, many of them perform poorly while detecting anomalies in clinical data. This research proposes a compact version of the "context-encoding" VAE (ceVAE) model, combined with pre and post-processing steps, creating a UAD pipeline (StRegA), which is more robust on clinical data, and shows its applicability in detecting anomalies such as tumours in brain MRIs. The proposed pipeline achieved a Dice score of 0.642pm0.101 while detecting tumours in T2w images of the BraTS dataset and 0.859pm0.112 while detecting artificially induced anomalies, while the best performing baseline achieved 0.522pm0.135 and 0.783pm0.111, respectively.

How does the internal computation of a machine learning model transform inputs into predictions? In this paper, we introduce a task called component modeling that aims to address this question. The goal of component modeling is to decompose an ML model's prediction in terms of its components -- simple functions (e.g., convolution filters, attention heads) that are the "building blocks" of model computation. We focus on a special case of this task, component attribution, where the goal is to estimate the counterfactual impact of individual components on a given prediction. We then present COAR, a scalable algorithm for estimating component attributions; we demonstrate its effectiveness across models, datasets, and modalities. Finally, we show that component attributions estimated with COAR directly enable model editing across five tasks, namely: fixing model errors, ``forgetting'' specific classes, boosting subpopulation robustness, localizing backdoor attacks, and improving robustness to typographic attacks. We provide code for COAR at https://github.com/MadryLab/modelcomponents .

Prior-data fitted networks (PFNs) were recently proposed as a new paradigm for machine learning. Instead of training the network to an observed training set, a fixed model is pre-trained offline on small, simulated training sets from a variety of tasks. The pre-trained model is then used to infer class probabilities in-context on fresh training sets with arbitrary size and distribution. Empirically, PFNs achieve state-of-the-art performance on tasks with similar size to the ones used in pre-training. Surprisingly, their accuracy further improves when passed larger data sets during inference. This article establishes a theoretical foundation for PFNs and illuminates the statistical mechanisms governing their behavior. While PFNs are motivated by Bayesian ideas, a purely frequentistic interpretation of PFNs as pre-tuned, but untrained predictors explains their behavior. A predictor's variance vanishes if its sensitivity to individual training samples does and the bias vanishes only if it is appropriately localized around the test feature. The transformer architecture used in current PFN implementations ensures only the former. These findings shall prove useful for designing architectures with favorable empirical behavior.

Visual recognition models are prone to learning spurious correlations induced by a biased training set where certain conditions B (\eg, Indoors) are over-represented in certain classes Y (\eg, Big Dogs). Synthetic data from off-the-shelf large-scale generative models offers a promising direction to mitigate this issue by augmenting underrepresented subgroups in the real dataset. However, by using a mixed distribution of real and synthetic data, we introduce another source of bias due to distributional differences between synthetic and real data (\eg synthetic artifacts). As we will show, prior work's approach for using synthetic data to resolve the model's bias toward B do not correct the model's bias toward the pair (B, G), where G denotes whether the sample is real or synthetic. Thus, the model could simply learn signals based on the pair (B, G) (\eg, Synthetic Indoors) to make predictions about Y (\eg, Big Dogs). To address this issue, we propose a simple, easy-to-implement, two-step training pipeline that we call From Fake to Real (FFR). The first step of FFR pre-trains a model on balanced synthetic data to learn robust representations across subgroups. In the second step, FFR fine-tunes the model on real data using ERM or common loss-based bias mitigation methods. By training on real and synthetic data separately, FFR does not expose the model to the statistical differences between real and synthetic data and thus avoids the issue of bias toward the pair (B, G). Our experiments show that FFR improves worst group accuracy over the state-of-the-art by up to 20\% over three datasets. Code available: https://github.com/mqraitem/From-Fake-to-Real

Accurate and high-fidelity driving scene reconstruction demands the effective utilization of comprehensive scene information as conditional inputs. Existing methods predominantly rely on 3D bounding boxes and BEV road maps for foreground and background control, which fail to capture the full complexity of driving scenes and adequately integrate multimodal information. In this work, we present DualDiff, a dual-branch conditional diffusion model designed to enhance driving scene generation across multiple views and video sequences. Specifically, we introduce Occupancy Ray-shape Sampling (ORS) as a conditional input, offering rich foreground and background semantics alongside 3D spatial geometry to precisely control the generation of both elements. To improve the synthesis of fine-grained foreground objects, particularly complex and distant ones, we propose a Foreground-Aware Mask (FGM) denoising loss function. Additionally, we develop the Semantic Fusion Attention (SFA) mechanism to dynamically prioritize relevant information and suppress noise, enabling more effective multimodal fusion. Finally, to ensure high-quality image-to-video generation, we introduce the Reward-Guided Diffusion (RGD) framework, which maintains global consistency and semantic coherence in generated videos. Extensive experiments demonstrate that DualDiff achieves state-of-the-art (SOTA) performance across multiple datasets. On the NuScenes dataset, DualDiff reduces the FID score by 4.09% compared to the best baseline. In downstream tasks, such as BEV segmentation, our method improves vehicle mIoU by 4.50% and road mIoU by 1.70%, while in BEV 3D object detection, the foreground mAP increases by 1.46%. Code will be made available at https://github.com/yangzhaojason/DualDiff.

Out-of-distribution (OOD) problems in few-shot classification (FSC) occur when novel classes sampled from testing distributions differ from base classes drawn from training distributions, which considerably degrades the performance of deep learning models deployed in real-world applications. Recent studies suggest that the OOD problems in FSC mainly including: (a) cross-domain few-shot classification (CD-FSC) and (b) spurious-correlation few-shot classification (SC-FSC). Specifically, CD-FSC occurs when a classifier learns transferring knowledge from base classes drawn from seen training distributions but recognizes novel classes sampled from unseen testing distributions. In contrast, SC-FSC arises when a classifier relies on non-causal features (or contexts) that happen to be correlated with the labels (or concepts) in base classes but such relationships no longer hold during the model deployment. Despite CD-FSC has been extensively studied, SC-FSC remains understudied due to lack of the corresponding evaluation benchmarks. To this end, we present Meta Concept Context (MetaCoCo), a benchmark with spurious-correlation shifts collected from real-world scenarios. Moreover, to quantify the extent of spurious-correlation shifts of the presented MetaCoCo, we further propose a metric by using CLIP as a pre-trained vision-language model. Extensive experiments on the proposed benchmark are performed to evaluate the state-of-the-art methods in FSC, cross-domain shifts, and self-supervised learning. The experimental results show that the performance of the existing methods degrades significantly in the presence of spurious-correlation shifts. We open-source all codes of our benchmark and hope that the proposed MetaCoCo can facilitate future research on spurious-correlation shifts problems in FSC. The code is available at: https://github.com/remiMZ/MetaCoCo-ICLR24.

We study the problem of training a flow-based generative model, parametrized by a two-layer autoencoder, to sample from a high-dimensional Gaussian mixture. We provide a sharp end-to-end analysis of the problem. First, we provide a tight closed-form characterization of the learnt velocity field, when parametrized by a shallow denoising auto-encoder trained on a finite number n of samples from the target distribution. Building on this analysis, we provide a sharp description of the corresponding generative flow, which pushes the base Gaussian density forward to an approximation of the target density. In particular, we provide closed-form formulae for the distance between the mean of the generated mixture and the mean of the target mixture, which we show decays as Theta_n(1{n}). Finally, this rate is shown to be in fact Bayes-optimal.

Flow-based generative models are powerful exact likelihood models with efficient sampling and inference. Despite their computational efficiency, flow-based models generally have much worse density modeling performance compared to state-of-the-art autoregressive models. In this paper, we investigate and improve upon three limiting design choices employed by flow-based models in prior work: the use of uniform noise for dequantization, the use of inexpressive affine flows, and the use of purely convolutional conditioning networks in coupling layers. Based on our findings, we propose Flow++, a new flow-based model that is now the state-of-the-art non-autoregressive model for unconditional density estimation on standard image benchmarks. Our work has begun to close the significant performance gap that has so far existed between autoregressive models and flow-based models. Our implementation is available at https://github.com/aravindsrinivas/flowpp

Collaborative perception, which greatly enhances the sensing capability of connected and autonomous vehicles (CAVs) by incorporating data from external resources, also brings forth potential security risks. CAVs' driving decisions rely on remote untrusted data, making them susceptible to attacks carried out by malicious participants in the collaborative perception system. However, security analysis and countermeasures for such threats are absent. To understand the impact of the vulnerability, we break the ground by proposing various real-time data fabrication attacks in which the attacker delivers crafted malicious data to victims in order to perturb their perception results, leading to hard brakes or increased collision risks. Our attacks demonstrate a high success rate of over 86\% on high-fidelity simulated scenarios and are realizable in real-world experiments. To mitigate the vulnerability, we present a systematic anomaly detection approach that enables benign vehicles to jointly reveal malicious fabrication. It detects 91.5% of attacks with a false positive rate of 3% in simulated scenarios and significantly mitigates attack impacts in real-world scenarios.

Nonlinear sufficient dimension reductionlibing_generalSDR, which constructs nonlinear low-dimensional representations to summarize essential features of high-dimensional data, is an important branch of representation learning. However, most existing methods are not applicable when the response variables are complex non-Euclidean random objects, which are frequently encountered in many recent statistical applications. In this paper, we introduce a new statistical dependence measure termed Fr\'echet Cumulative Covariance (FCCov) and develop a novel nonlinear SDR framework based on FCCov. Our approach is not only applicable to complex non-Euclidean data, but also exhibits robustness against outliers. We further incorporate Feedforward Neural Networks (FNNs) and Convolutional Neural Networks (CNNs) to estimate nonlinear sufficient directions in the sample level. Theoretically, we prove that our method with squared Frobenius norm regularization achieves unbiasedness at the sigma-field level. Furthermore, we establish non-asymptotic convergence rates for our estimators based on FNNs and ResNet-type CNNs, which match the minimax rate of nonparametric regression up to logarithmic factors. Intensive simulation studies verify the performance of our methods in both Euclidean and non-Euclidean settings. We apply our method to facial expression recognition datasets and the results underscore more realistic and broader applicability of our proposal.

Diffusion or flow-based models are powerful generative paradigms that are notoriously hard to sample as samples are defined as solutions to high-dimensional Ordinary or Stochastic Differential Equations (ODEs/SDEs) which require a large Number of Function Evaluations (NFE) to approximate well. Existing methods to alleviate the costly sampling process include model distillation and designing dedicated ODE solvers. However, distillation is costly to train and sometimes can deteriorate quality, while dedicated solvers still require relatively large NFE to produce high quality samples. In this paper we introduce "Bespoke solvers", a novel framework for constructing custom ODE solvers tailored to the ODE of a given pre-trained flow model. Our approach optimizes an order consistent and parameter-efficient solver (e.g., with 80 learnable parameters), is trained for roughly 1% of the GPU time required for training the pre-trained model, and significantly improves approximation and generation quality compared to dedicated solvers. For example, a Bespoke solver for a CIFAR10 model produces samples with Fr\'echet Inception Distance (FID) of 2.73 with 10 NFE, and gets to 1% of the Ground Truth (GT) FID (2.59) for this model with only 20 NFE. On the more challenging ImageNet-64times64, Bespoke samples at 2.2 FID with 10 NFE, and gets within 2% of GT FID (1.71) with 20 NFE.

Predictive Coding (PC) is a theoretical framework in cognitive science suggesting that the human brain processes cognition through spatiotemporal prediction of the visual world. Existing studies have developed spatiotemporal prediction neural networks based on the PC theory, emulating its two core mechanisms: Correcting predictions from residuals and hierarchical learning. However, these models do not show the enhancement of prediction skills on real-world forecasting tasks and ignore the Precision Weighting mechanism of PC theory. The precision weighting mechanism posits that the brain allocates more attention to signals with lower precision, contributing to the cognitive ability of human brains. This work introduces the Cognitive Diffusion Probabilistic Models (CogDPM), which demonstrate the connection between diffusion probabilistic models and PC theory. CogDPM features a precision estimation method based on the hierarchical sampling capabilities of diffusion models and weight the guidance with precision weights estimated by the inherent property of diffusion models. We experimentally show that the precision weights effectively estimate the data predictability. We apply CogDPM to real-world prediction tasks using the United Kindom precipitation and ERA surface wind datasets. Our results demonstrate that CogDPM outperforms both existing domain-specific operational models and general deep prediction models by providing more proficient forecasting.

In recent years, we have witnessed the great advancement of Deep neural networks (DNNs) in image restoration. However, a critical limitation is that they cannot generalize well to real-world degradations with different degrees or types. In this paper, we are the first to propose a novel training strategy for image restoration from the causality perspective, to improve the generalization ability of DNNs for unknown degradations. Our method, termed Distortion Invariant representation Learning (DIL), treats each distortion type and degree as one specific confounder, and learns the distortion-invariant representation by eliminating the harmful confounding effect of each degradation. We derive our DIL with the back-door criterion in causality by modeling the interventions of different distortions from the optimization perspective. Particularly, we introduce counterfactual distortion augmentation to simulate the virtual distortion types and degrees as the confounders. Then, we instantiate the intervention of each distortion with a virtual model updating based on corresponding distorted images, and eliminate them from the meta-learning perspective. Extensive experiments demonstrate the effectiveness of our DIL on the generalization capability for unseen distortion types and degrees. Our code will be available at https://github.com/lixinustc/Causal-IR-DIL.

Convolutional Neural Networks have been shown to be vulnerable to adversarial examples, which are known to locate in subspaces close to where normal data lies but are not naturally occurring and of low probability. In this work, we investigate the potential effect defense techniques have on the geometry of the likelihood landscape - likelihood of the input images under the trained model. We first propose a way to visualize the likelihood landscape leveraging an energy-based model interpretation of discriminative classifiers. Then we introduce a measure to quantify the flatness of the likelihood landscape. We observe that a subset of adversarial defense techniques results in a similar effect of flattening the likelihood landscape. We further explore directly regularizing towards a flat landscape for adversarial robustness.

We present a new approach for evaluating Feynman integrals numerically. We apply the recently-proposed framework of physics-informed deep learning to train neural networks to approximate the solution to the differential equations satisfied by the Feynman integrals. This approach relies neither on a canonical form of the differential equations, which is often a bottleneck for the analytical techniques, nor on the availability of a large dataset, and after training yields essentially instantaneous evaluation times. We provide a proof-of-concept implementation within the PyTorch framework, and apply it to a number of one- and two-loop examples, achieving a mean magnitude of relative difference of around 1% at two loops in the physical phase space with network training times on the order of an hour on a laptop GPU.

Overparametrization often helps improve the generalization performance. This paper proposes a dual view of overparametrization suggesting that downsampling may also help generalize. Motivated by this dual view, we characterize two out-of-sample prediction risks of the sketched ridgeless least square estimator in the proportional regime masymp n asymp p, where m is the sketching size, n the sample size, and p the feature dimensionality. Our results reveal the statistical role of downsampling. Specifically, downsampling does not always hurt the generalization performance, and may actually help improve it in some cases. We identify the optimal sketching sizes that minimize the out-of-sample prediction risks, and find that the optimally sketched estimator has stabler risk curves that eliminates the peaks of those for the full-sample estimator. We then propose a practical procedure to empirically identify the optimal sketching size. Finally, we extend our results to cover central limit theorems and misspecified models. Numerical studies strongly support our theory.

Conventional diffusion models typically relies on a fixed forward process, which implicitly defines complex marginal distributions over latent variables. This can often complicate the reverse process' task in learning generative trajectories, and results in costly inference for diffusion models. To address these limitations, we introduce Neural Flow Diffusion Models (NFDM), a novel framework that enhances diffusion models by supporting a broader range of forward processes beyond the fixed linear Gaussian. We also propose a novel parameterization technique for learning the forward process. Our framework provides an end-to-end, simulation-free optimization objective, effectively minimizing a variational upper bound on the negative log-likelihood. Experimental results demonstrate NFDM's strong performance, evidenced by state-of-the-art likelihood estimation. Furthermore, we investigate NFDM's capacity for learning generative dynamics with specific characteristics, such as deterministic straight lines trajectories. This exploration underscores NFDM's versatility and its potential for a wide range of applications.

Proper evaluations are crucial for better understanding, troubleshooting, interpreting model behaviors and further improving model performance. While using scalar-based error metrics provides a fast way to overview model performance, they are often too abstract to display certain weak spots and lack information regarding important model properties, such as robustness. This not only hinders machine learning models from being more interpretable and gaining trust, but also can be misleading to both model developers and users. Additionally, conventional evaluation procedures often leave researchers unclear about where and how model fails, which complicates model comparisons and further developments. To address these issues, we propose a novel evaluation workflow, named Non-Equivariance Revealed on Orbits (NERO) Evaluation. The goal of NERO evaluation is to turn focus from traditional scalar-based metrics onto evaluating and visualizing models equivariance, closely capturing model robustness, as well as to allow researchers quickly investigating interesting or unexpected model behaviors. NERO evaluation is consist of a task-agnostic interactive interface and a set of visualizations, called NERO plots, which reveals the equivariance property of the model. Case studies on how NERO evaluation can be applied to multiple research areas, including 2D digit recognition, object detection, particle image velocimetry (PIV), and 3D point cloud classification, demonstrate that NERO evaluation can quickly illustrate different model equivariance, and effectively explain model behaviors through interactive visualizations of the model outputs. In addition, we propose consensus, an alternative to ground truths, to be used in NERO evaluation so that model equivariance can still be evaluated with new, unlabeled datasets.

The task of human reposing involves generating a realistic image of a person standing in an arbitrary conceivable pose. There are multiple difficulties in generating perceptually accurate images, and existing methods suffer from limitations in preserving texture, maintaining pattern coherence, respecting cloth boundaries, handling occlusions, manipulating skin generation, etc. These difficulties are further exacerbated by the fact that the possible space of pose orientation for humans is large and variable, the nature of clothing items is highly non-rigid, and the diversity in body shape differs largely among the population. To alleviate these difficulties and synthesize perceptually accurate images, we propose VGFlow. Our model uses a visibility-guided flow module to disentangle the flow into visible and invisible parts of the target for simultaneous texture preservation and style manipulation. Furthermore, to tackle distinct body shapes and avoid network artifacts, we also incorporate a self-supervised patch-wise "realness" loss to improve the output. VGFlow achieves state-of-the-art results as observed qualitatively and quantitatively on different image quality metrics (SSIM, LPIPS, FID).

The ability to detect learned objects regardless of their appearance is crucial for autonomous systems in real-world applications. Especially for detecting humans, which is often a fundamental task in safety-critical applications, it is vital to prevent errors. To address this challenge, we propose a self-monitoring framework that allows for the perception system to perform plausibility checks at runtime. We show that by incorporating an additional component for detecting human body parts, we are able to significantly reduce the number of missed human detections by factors of up to 9 when compared to a baseline setup, which was trained only on holistic person objects. Additionally, we found that training a model jointly on humans and their body parts leads to a substantial reduction in false positive detections by up to 50% compared to training on humans alone. We performed comprehensive experiments on the publicly available datasets DensePose and Pascal VOC in order to demonstrate the effectiveness of our framework. Code is available at https://github.com/ FraunhoferIKS/smf-object-detection.

Diffusion models have shown remarkable success in visual synthesis, but have also raised concerns about potential abuse for malicious purposes. In this paper, we seek to build a detector for telling apart real images from diffusion-generated images. We find that existing detectors struggle to detect images generated by diffusion models, even if we include generated images from a specific diffusion model in their training data. To address this issue, we propose a novel image representation called DIffusion Reconstruction Error (DIRE), which measures the error between an input image and its reconstruction counterpart by a pre-trained diffusion model. We observe that diffusion-generated images can be approximately reconstructed by a diffusion model while real images cannot. It provides a hint that DIRE can serve as a bridge to distinguish generated and real images. DIRE provides an effective way to detect images generated by most diffusion models, and it is general for detecting generated images from unseen diffusion models and robust to various perturbations. Furthermore, we establish a comprehensive diffusion-generated benchmark including images generated by eight diffusion models to evaluate the performance of diffusion-generated image detectors. Extensive experiments on our collected benchmark demonstrate that DIRE exhibits superiority over previous generated-image detectors. The code and dataset are available at https://github.com/ZhendongWang6/DIRE.

Perturbative availability poisons (PAPs) add small changes to images to prevent their use for model training. Current research adopts the belief that practical and effective approaches to countering PAPs do not exist. In this paper, we argue that it is time to abandon this belief. We present extensive experiments showing that 12 state-of-the-art PAP methods are vulnerable to Image Shortcut Squeezing (ISS), which is based on simple compression. For example, on average, ISS restores the CIFAR-10 model accuracy to 81.73%, surpassing the previous best preprocessing-based countermeasures by 37.97% absolute. ISS also (slightly) outperforms adversarial training and has higher generalizability to unseen perturbation norms and also higher efficiency. Our investigation reveals that the property of PAP perturbations depends on the type of surrogate model used for poison generation, and it explains why a specific ISS compression yields the best performance for a specific type of PAP perturbation. We further test stronger, adaptive poisoning, and show it falls short of being an ideal defense against ISS. Overall, our results demonstrate the importance of considering various (simple) countermeasures to ensure the meaningfulness of analysis carried out during the development of PAP methods.

Foreground object search (FOS) aims to find compatible foreground objects for a given background image, producing realistic composite image. We observe that competitive retrieval performance could be achieved by using a discriminator to predict the compatibility of composite image, but this approach has unaffordable time cost. To this end, we propose a novel FOS method via distilling composite feature (DiscoFOS). Specifically, the abovementioned discriminator serves as teacher network. The student network employs two encoders to extract foreground feature and background feature. Their interaction output is enforced to match the composite image feature from the teacher network. Additionally, previous works did not release their datasets, so we contribute two datasets for FOS task: S-FOSD dataset with synthetic composite images and R-FOSD dataset with real composite images. Extensive experiments on our two datasets demonstrate the superiority of the proposed method over previous approaches. The dataset and code are available at https://github.com/bcmi/Foreground-Object-Search-Dataset-FOSD.

Simulating and controlling physical systems described by partial differential equations (PDEs) are crucial tasks across science and engineering. Recently, diffusion generative models have emerged as a competitive class of methods for these tasks due to their ability to capture long-term dependencies and model high-dimensional states. However, diffusion models typically struggle with handling system states with abrupt changes and generalizing to higher resolutions. In this work, we propose Wavelet Diffusion Neural Operator (WDNO), a novel PDE simulation and control framework that enhances the handling of these complexities. WDNO comprises two key innovations. Firstly, WDNO performs diffusion-based generative modeling in the wavelet domain for the entire trajectory to handle abrupt changes and long-term dependencies effectively. Secondly, to address the issue of poor generalization across different resolutions, which is one of the fundamental tasks in modeling physical systems, we introduce multi-resolution training. We validate WDNO on five physical systems, including 1D advection equation, three challenging physical systems with abrupt changes (1D Burgers' equation, 1D compressible Navier-Stokes equation and 2D incompressible fluid), and a real-world dataset ERA5, which demonstrates superior performance on both simulation and control tasks over state-of-the-art methods, with significant improvements in long-term and detail prediction accuracy. Remarkably, in the challenging context of the 2D high-dimensional and indirect control task aimed at reducing smoke leakage, WDNO reduces the leakage by 33.2% compared to the second-best baseline. The code can be found at https://github.com/AI4Science-WestlakeU/wdno.git.

Solving parametric partial differential equations (PDEs) and associated PDE-based, inverse problems is a central task in engineering and physics, yet existing neural operator methods struggle with high-dimensional, discontinuous inputs and require large amounts of {\em labeled} training data. We propose the Deep Generative Neural Operator (DGNO), a physics-aware framework that addresses these challenges by leveraging a deep, generative, probabilistic model in combination with a set of lower-dimensional, latent variables that simultaneously encode PDE-inputs and PDE-outputs. This formulation can make use of unlabeled data and significantly improves inverse problem-solving, particularly for discontinuous or discrete-valued input functions. DGNO enforces physics constraints without labeled data by incorporating as virtual observables, weak-form residuals based on compactly supported radial basis functions (CSRBFs). These relax regularity constraints and eliminate higher-order derivatives from the objective function. We also introduce MultiONet, a novel neural operator architecture, which is a more expressive generalization of the popular DeepONet that significantly enhances the approximating power of the proposed model. These innovations make DGNO particularly effective for challenging forward and inverse, PDE-based problems, such as those involving multi-phase media. Numerical experiments demonstrate that DGNO achieves higher accuracy across multiple benchmarks while exhibiting robustness to noise and strong generalization to out-of-distribution cases. Its adaptability, and the ability to handle sparse, noisy data while providing probabilistic estimates, make DGNO a powerful tool for scientific and engineering applications.

The ability of generative models to produce highly realistic synthetic face images has raised security and ethical concerns. As a first line of defense against such fake faces, deep learning based forensic classifiers have been developed. While these forensic models can detect whether a face image is synthetic or real with high accuracy, they are also vulnerable to adversarial attacks. Although such attacks can be highly successful in evading detection by forensic classifiers, they introduce visible noise patterns that are detectable through careful human scrutiny. Additionally, these attacks assume access to the target model(s) which may not always be true. Attempts have been made to directly perturb the latent space of GANs to produce adversarial fake faces that can circumvent forensic classifiers. In this work, we go one step further and show that it is possible to successfully generate adversarial fake faces with a specified set of attributes (e.g., hair color, eye size, race, gender, etc.). To achieve this goal, we leverage the state-of-the-art generative model StyleGAN with disentangled representations, which enables a range of modifications without leaving the manifold of natural images. We propose a framework to search for adversarial latent codes within the feature space of StyleGAN, where the search can be guided either by a text prompt or a reference image. We also propose a meta-learning based optimization strategy to achieve transferable performance on unknown target models. Extensive experiments demonstrate that the proposed approach can produce semantically manipulated adversarial fake faces, which are true to the specified attribute set and can successfully fool forensic face classifiers, while remaining undetectable by humans. Code: https://github.com/koushiksrivats/face_attribute_attack.

We study first-order methods with preconditioning for solving structured nonlinear convex optimization problems. We propose a new family of preconditioners generated by symmetric polynomials. They provide first-order optimization methods with a provable improvement of the condition number, cutting the gaps between highest eigenvalues, without explicit knowledge of the actual spectrum. We give a stochastic interpretation of this preconditioning in terms of coordinate volume sampling and compare it with other classical approaches, including the Chebyshev polynomials. We show how to incorporate a polynomial preconditioning into the Gradient and Fast Gradient Methods and establish the corresponding global complexity bounds. Finally, we propose a simple adaptive search procedure that automatically chooses the best possible polynomial preconditioning for the Gradient Method, minimizing the objective along a low-dimensional Krylov subspace. Numerical experiments confirm the efficiency of our preconditioning strategies for solving various machine learning problems.

In this paper, we first investigate a visual quality degradation problem observed in recent high-resolution virtual try-on approach. The tendency is empirically found that the textures of clothes are squeezed at the sleeve, as visualized in the upper row of Fig.1(a). A main reason for the issue arises from a gradient conflict between two popular losses, the Total Variation (TV) and adversarial losses. Specifically, the TV loss aims to disconnect boundaries between the sleeve and torso in a warped clothing mask, whereas the adversarial loss aims to combine between them. Such contrary objectives feedback the misaligned gradients to a cascaded appearance flow estimation, resulting in undesirable squeezing artifacts. To reduce this, we propose a Sequential Deformation (SD-VITON) that disentangles the appearance flow prediction layers into TV objective-dominant (TVOB) layers and a task-coexistence (TACO) layer. Specifically, we coarsely fit the clothes onto a human body via the TVOB layers, and then keep on refining via the TACO layer. In addition, the bottom row of Fig.1(a) shows a different type of squeezing artifacts around the waist. To address it, we further propose that we first warp the clothes into a tucked-out shirts style, and then partially erase the texture from the warped clothes without hurting the smoothness of the appearance flows. Experimental results show that our SD-VITON successfully resolves both types of artifacts and outperforms the baseline methods. Source code will be available at https://github.com/SHShim0513/SD-VITON.