ran more test training.

aimat-lab · Dec 13, 2023 · 637aba2 · 637aba2
1 parent 59f5eae
commit 637aba2
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Showing 20 changed files with 1,565 additions and 14 deletions.
diff --git a/kgcnn/literature/HDNNP2nd/_make.py b/kgcnn/literature/HDNNP2nd/_make.py
@@ -57,15 +57,15 @@ def make_model_weighted(inputs: list = None,
                         cast_disjoint_kwargs: dict = None,
                         node_pooling_args: dict = None,
                         name: str = None,
-                        verbose: int = None,  # noqa
+                        verbose: int = None,
                         w_acsf_ang_kwargs: dict = None,
                         w_acsf_rad_kwargs: dict = None,
                         normalize_kwargs: dict = None,
                         const_normalize_kwargs: dict = None,
                         mlp_kwargs: dict = None,
                         output_embedding: str = None,
                         use_output_mlp: bool = None,
-                        output_to_tensor: bool = None,  # noqa
+                        output_to_tensor: bool = None,
                         output_mlp: dict = None,
                         output_scaling: dict = None,
                         output_tensor_type: str = None

diff --git a/kgcnn/literature/HamNet/_layers.py b/kgcnn/literature/HamNet/_layers.py
@@ -90,7 +90,7 @@ def get_config(self):
         conf_dense = self.lay_dense.get_config()
         for x in ["kernel_regularizer", "activity_regularizer", "bias_regularizer", "kernel_constraint",
                   "bias_constraint", "kernel_initializer", "bias_initializer", "use_bias", "activation"]:
-            if x in conf_dense:
+            if x in conf_dense.keys():
                 config.update({x: conf_dense[x]})
         return config
 
@@ -214,7 +214,7 @@ def get_config(self):
         if self.use_dropout:
             conf_drop = self.dropout_layer.get_config()
             for x in ["rate", "noise_shape", "seed"]:
-                if x in conf_drop:
+                if x in conf_drop.keys():
                     config.update({x: conf_drop[x]})
         conf_last = self.final_activ.get_config()
         config.update({"activation_last": conf_last["activation"]})
@@ -374,18 +374,18 @@ def get_config(self):
         conf_sub = self.vertex2mol.get_config()
         for x in ["kernel_regularizer", "activity_regularizer", "bias_regularizer", "kernel_constraint",
                   "bias_constraint", "kernel_initializer", "bias_initializer", "activation"]:
-            if x in conf_sub:
+            if x in conf_sub.keys():
                 config.update({x: conf_sub[x]})
         if len(self.unions) > 0:
             conf_gru = self.unions[0].get_config()
             for x in ["recurrent_activation", "recurrent_initializer", "recurrent_regularizer", "recurrent_constraint",
                       "dropout", "recurrent_dropout", "reset_after"]:
-                if x in conf_gru:
+                if x in conf_gru.keys():
                     config.update({x: conf_gru[x]})
         if len(self.readouts) > 0:
             conf_read = self.readouts[0].get_config()
             for x in ["use_dropout", "seed", "rate", "noise_shape"]:
-                if x in conf_read:
+                if x in conf_read.keys():
                     config.update({x: conf_read[x]})
         return config
 
@@ -535,12 +535,12 @@ def get_config(self):
         conf_sub = self.dense_attend.get_config()
         for x in ["kernel_regularizer", "activity_regularizer", "bias_regularizer", "kernel_constraint",
                   "bias_constraint", "kernel_initializer", "bias_initializer", "activation"]:
-            if x in conf_sub:
+            if x in conf_sub.keys():
                 config.update({x: conf_sub[x]})
         if self.use_dropout:
             conf_drop = self.dropout_layer.get_config()
             for x in ["rate", "noise_shape", "seed"]:
-                if x in conf_drop:
+                if x in conf_drop.keys():
                     config.update({x: conf_drop[x]})
         conf_last = self.final_activ.get_config()
         config.update({"activation_last": conf_last["activation"]})

diff --git a/kgcnn/literature/MoGAT/_layers.py b/kgcnn/literature/MoGAT/_layers.py
@@ -111,7 +111,8 @@ def get_config(self):
         conf_sub = self.lay_alpha_activation.get_config()
         for x in ["kernel_regularizer", "activity_regularizer", "bias_regularizer", "kernel_constraint",
                   "bias_constraint", "kernel_initializer", "bias_initializer", "activation"]:
-            config.update({x: conf_sub[x]})
+            if x in conf_sub.keys():
+                config.update({x: conf_sub[x]})
         conf_context = self.lay_final_activ.get_config()
         config.update({"activation_context": conf_context["activation"]})
         return config
diff --git a/training/hyper/hyper_esol.py b/training/hyper/hyper_esol.py
@@ -1170,7 +1170,7 @@
     "HDNNP2nd": {
         "model": {
             "class_name": "make_model",
-            "module_name": "kgcnn.literature.Schnet",
+            "module_name": "kgcnn.literature.HDNNP2nd",
             "config": {
                 "name": "HDNNP2nd",
                 "inputs": [
@@ -1555,8 +1555,8 @@
         },
         "data": {
             "dataset": {
-                "class_name": "QM7Dataset",
-                "module_name": "kgcnn.data.datasets.QM7Dataset",
+                "class_name": "ESOLDataset",
+                "module_name": "kgcnn.data.datasets.ESOLDataset",
                 "config": {},
                 "methods": [
                     {"map_list": {"method": "set_edge_weights_uniform"}},