important directories

example/herg10uM.json

@@ -0,0 +1,27 @@
+{
+  "py/object": "dfpl.options.Options",
+  "inputFile": "data/herg_10uM_NN.csv",
+  "outputDir": "example/herg_10uM/train/comp",
+  "ecModelDir": "example/models/generic_encoder/",
+  "type": "smiles",
+  "fpType": "topological",
+  "fpSize": 2048,
+  "encFPSize": 256,
+  "enableMultiLabel": false,
+  "verbose": 2,
+  "trainAC": false,
+  "trainFNN": true,
+  "compressFeatures": true,
+  "kFolds": 5,
+  "testSize": 0.2,
+  "optimizer": "Adam",
+  "lossFunction": "mse",
+  "epochs": 5000,
+  "batchSize": 32 ,
+  "activationFunction": "selu",
+  "dropout": 0.1 ,
+  "learningRate" : 0.0001 ,
+  "l2reg" : 0.0001 ,
+  "fnnType": "REG",
+  "normalize" : true
+}

example/models/AR_saved_model/keras_metadata.pb

@@ -0,0 +1,14 @@
+
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+�
Zroot.keras_api.metrics.0"_tf_keras_metric*�
{"class_name": "Mean", "name": "loss", "dtype": "float32", "config": {"name": "loss", "dtype": "float32"}, "shared_object_id": 25}2

+�
[root.keras_api.metrics.1"_tf_keras_metric*�
{"class_name": "BinaryAccuracy", "name": "accuracy", "dtype": "float32", "config": {"name": "accuracy", "dtype": "float32", "threshold": 0.5}, "shared_object_id": 18}2

+�\root.keras_api.metrics.2"_tf_keras_metric*�
{"class_name": "AUC", "name": "auc_2", "dtype": "float32", "config": {"name": "auc_2", "dtype": "float32", "num_thresholds": 200, "curve": "ROC", "summation_method": "interpolation", "multi_label": false, "label_weights": null}, "shared_object_id": 19}2

+�]root.keras_api.metrics.3"_tf_keras_metric*�
{"class_name": "Precision", "name": "precision_2", "dtype": "float32", "config": {"name": "precision_2", "dtype": "float32", "thresholds": null, "top_k": null, "class_id": null}, "shared_object_id": 20}2

+�
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{"class_name": "Recall", "name": "recall_2", "dtype": "float32", "config": {"name": "recall_2", "dtype": "float32", "thresholds": null, "top_k": null, "class_id": null}, "shared_object_id": 21}2