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README.md CHANGED
@@ -12,7 +12,7 @@ datasets:
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  # Predictor of _Klebsiella pneumoniae_ MICs
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- _Updated:_ cd ..Fri 28 Mar 18:25:10 GMT 2025
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  Trained on the _Klebsiella pneumoniae_, WT accumulator phenotype subset of the [human-curated SPARK dataset](https://doi.org/10.1021/acsinfecdis.8b00193) (3920 rows in total for _Klebsiella pneumoniae_).
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@@ -36,11 +36,11 @@ by Spearman's $\rho$ on a held-out test set not used in training or early stoppi
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  {
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  "dropout": 0.2,
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- "ensemble_size": 10,
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  "extra_featurizers": null,
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- "learning_rate": 0.0001,
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  "model_class": "ChempropModelBox",
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- "n_hidden": 3,
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  "n_units": 16,
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  "use_2d": true,
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  "use_fp": true
@@ -79,35 +79,40 @@ Train (2045 rows):
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  ```json
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  {
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- "Pearson r": 0.879788014533255,
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- "RMSE": 0.4014032185077667,
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- "Spearman rho": 0.8235991116907959
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  }
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  ```
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  Validation (723 rows):
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  ```json
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  {
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- "Pearson r": 0.7805225413538466,
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- "RMSE": 0.7095186710357666,
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- "Spearman rho": 0.6299348550927065
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  }
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  ```
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  Test (646 rows):
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  ```json
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  {
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- "Pearson r": 0.4050551318825592,
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- "RMSE": 0.6779211163520813,
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- "Spearman rho": 0.4843227707887753
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  }
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  ```
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  ## Training data details
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113
  The training data were collated by the authors of:
 
12
 
13
  # Predictor of _Klebsiella pneumoniae_ MICs
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15
+ _Updated:_ cd ..Tue Apr 1 03:31:43 BST 2025
16
 
17
  Trained on the _Klebsiella pneumoniae_, WT accumulator phenotype subset of the [human-curated SPARK dataset](https://doi.org/10.1021/acsinfecdis.8b00193) (3920 rows in total for _Klebsiella pneumoniae_).
18
 
 
36
 
37
  {
38
  "dropout": 0.2,
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+ "ensemble_size": 3,
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  "extra_featurizers": null,
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+ "learning_rate": 1e-05,
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  "model_class": "ChempropModelBox",
43
+ "n_hidden": 5,
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  "n_units": 16,
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  "use_2d": true,
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  "use_fp": true
 
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  ```json
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  {
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+ "Pearson r": 0.8940795429226548,
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+ "RMSE": 0.3624576926231384,
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+ "Spearman rho": 0.845112973803823
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  }
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  ```
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+ <img src="predictions-train.png" width=450>
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+
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  Validation (723 rows):
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  ```json
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  {
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+ "Pearson r": 0.7725444031545016,
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+ "RMSE": 0.7004245519638062,
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+ "Spearman rho": 0.6222847459695977
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  }
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  ```
100
 
101
+ <img src="predictions-validation.png" width=450>
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103
  Test (646 rows):
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  ```json
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  {
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+ "Pearson r": 0.36027280209643125,
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+ "RMSE": 0.7164360284805298,
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+ "Spearman rho": 0.48359581684441383
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  }
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  ```
113
 
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+ <img src="predictions-test.png" width=450>
115
+
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  ## Training data details
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  The training data were collated by the authors of:
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@@ -1,5 +1,5 @@
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