updated matbench training.

Author: PatReis

training/results/MatProjectIsMetalDataset/CGCNN_make_crystal_model/CGCNN_MatProjectIsMetalDataset_score.yaml

@@ -1,141 +1,142 @@
 acc:
-- 0.9997879862785339
-- 0.9997290372848511
-- 0.9997172951698303
-- 0.9998704195022583
-- 0.9998586177825928
+- 0.9746377468109131
+- 0.9759924411773682
+- 0.9758628606796265
+- 0.9756511449813843
+- 0.9755333065986633
 auc:
-- 0.9999999403953552
-- 0.9999997615814209
-- 0.9999997019767761
-- 1.0
-- 0.9999999403953552
+- 0.99720299243927
+- 0.9976011514663696
+- 0.9975122809410095
+- 0.9973668456077576
+- 0.9974530339241028
 data_unit: ''
-date_time: '2023-03-06 12:16:04'
+date_time: '2023-03-07 15:47:51'
 epochs:
-- 1000
-- 1000
-- 1000
-- 1000
-- 1000
-execute_folds: null
-kgcnn_version: 2.2.3
+- 100
+- 100
+- 100
+- 100
+- 100
+execute_folds:
+- 4
+kgcnn_version: 2.2.2
 loss:
-- 0.00044966881978325546
-- 0.0005596076371148229
-- 0.0006007724441587925
-- 0.0003270988818258047
-- 0.0003980570181738585
+- 0.06379618495702744
+- 0.059412382543087006
+- 0.060650765895843506
+- 0.060777753591537476
+- 0.06038327515125275
 lr:
-- 1.1979999726463575e-05
-- 1.1979999726463575e-05
-- 1.1979999726463575e-05
-- 1.1979999726463575e-05
-- 1.1979999726463575e-05
+- 0.0010000000474974513
+- 0.0010000000474974513
+- 0.0010000000474974513
+- 0.0010000000474974513
+- 0.0010000000474974513
 max_acc:
-- 0.9997879862785339
-- 0.9997526407241821
-- 0.9997172951698303
-- 0.9998822212219238
-- 0.9998586177825928
+- 0.9755094647407532
+- 0.9762634038925171
+- 0.9758628606796265
+- 0.9760987758636475
+- 0.9757924675941467
 max_auc:
-- 0.9999999403953552
-- 0.9999997615814209
-- 0.9999998211860657
-- 1.0
-- 0.9999999403953552
+- 0.9975550174713135
+- 0.9976011514663696
+- 0.9975122809410095
+- 0.9975254535675049
+- 0.9974629282951355
 max_loss:
-- 0.3656570613384247
-- 0.36876022815704346
-- 0.3658425509929657
-- 0.3643020689487457
-- 0.3649955689907074
+- 0.3677026629447937
+- 0.3681429624557495
+- 0.3648098111152649
+- 0.3638198673725128
+- 0.3686061203479767
 max_lr:
 - 0.0010000000474974513
 - 0.0010000000474974513
 - 0.0010000000474974513
 - 0.0010000000474974513
 - 0.0010000000474974513
 max_val_acc:
-- 0.8976110816001892
-- 0.8983649611473083
-- 0.8936060070991516
-- 0.8982188105583191
-- 0.900386393070221
+- 0.8920981884002686
+- 0.8943598866462708
+- 0.8912500739097595
+- 0.8943077921867371
+- 0.8931297659873962
 max_val_auc:
-- 0.9502882957458496
-- 0.9534516334533691
-- 0.9504641890525818
-- 0.9513712525367737
-- 0.9537584185600281
+- 0.9524887204170227
+- 0.9499572515487671
+- 0.9515726566314697
+- 0.9520835280418396
+- 0.9532316327095032
 max_val_loss:
-- 2.032823085784912
-- 2.060389757156372
-- 2.192336320877075
-- 1.9681346416473389
-- 1.8458575010299683
+- 0.5409359931945801
+- 0.5677161812782288
+- 0.5512759685516357
+- 0.5332019925117493
+- 0.5442312955856323
 min_acc:
-- 0.8464837074279785
-- 0.8438332080841064
-- 0.8452585935592651
-- 0.8470980525016785
-- 0.8452721834182739
+- 0.8458828926086426
+- 0.8446577787399292
+- 0.8465425968170166
+- 0.8479344248771667
+- 0.8424096703529358
 min_auc:
-- 0.9102763533592224
-- 0.9093670845031738
-- 0.9106976389884949
-- 0.9112270474433899
-- 0.9104526042938232
+- 0.9097757339477539
+- 0.9088463187217712
+- 0.9109340906143188
+- 0.9110230207443237
+- 0.9091730713844299
 min_loss:
-- 0.00044966881978325546
-- 0.0005596076371148229
-- 0.0006007724441587925
-- 0.0003270988818258047
-- 0.0003980570181738585
+- 0.05982077866792679
+- 0.059412382543087006
+- 0.060650765895843506
+- 0.060132477432489395
+- 0.06038327515125275
 min_lr:
-- 1.1979999726463575e-05
-- 1.1979999726463575e-05
-- 1.1979999726463575e-05
-- 1.1979999726463575e-05
-- 1.1979999726463575e-05
+- 0.0010000000474974513
+- 0.0010000000474974513
+- 0.0010000000474974513
+- 0.0010000000474974513
+- 0.0010000000474974513
 min_val_acc:
-- 0.8694812059402466
-- 0.8810724020004272
-- 0.8766903877258301
-- 0.8776270151138306
-- 0.8821035027503967
+- 0.8611412048339844
+- 0.8681619167327881
+- 0.8772557973861694
+- 0.8873810172080994
+- 0.8806898593902588
 min_val_auc:
-- 0.9100764393806458
-- 0.9119457602500916
-- 0.9046284556388855
-- 0.9096361994743347
-- 0.9133123755455017
+- 0.938137412071228
+- 0.9364367723464966
+- 0.9341844916343689
+- 0.9378484487533569
+- 0.9383682012557983
 min_val_loss:
-- 0.2880539000034332
-- 0.2867772877216339
-- 0.29064011573791504
-- 0.2823474109172821
-- 0.2805466055870056
+- 0.2899220287799835
+- 0.30289629101753235
+- 0.28405672311782837
+- 0.2813469469547272
+- 0.2753182351589203
 model_class: make_crystal_model
 model_name: CGCNN
 model_version: ''
 multi_target_indices: null
 number_histories: 5
 val_acc:
-- 0.8958205580711365
-- 0.8974226117134094
-- 0.8920981884002686
-- 0.8976534008979797
-- 0.900292158126831
+- 0.8879046440124512
+- 0.8883758187294006
+- 0.8907788991928101
+- 0.8938837051391602
+- 0.8902083039283752
 val_auc:
-- 0.9101464748382568
-- 0.9119457602500916
-- 0.9048041701316833
-- 0.9099950790405273
-- 0.9137706756591797
+- 0.9381933212280273
+- 0.9364367723464966
+- 0.9369234442710876
+- 0.9401554465293884
+- 0.9383682012557983
 val_loss:
-- 2.032823085784912
-- 2.060389757156372
-- 2.184119701385498
-- 1.9681346416473389
-- 1.8458575010299683
+- 0.5409359931945801
+- 0.5677161812782288
+- 0.5512759685516357
+- 0.5111226439476013
+- 0.5442312955856323

training/results/MatProjectIsMetalDataset/CGCNN_make_crystal_model/CGCNN_hyper.json

@@ -1 +1 @@
-{"model": {"class_name": "make_crystal_model", "module_name": "kgcnn.literature.CGCNN", "config": {"name": "CGCNN", "inputs": [{"shape": [null], "name": "node_number", "dtype": "int64", "ragged": true}, {"shape": [null, 3], "name": "node_frac_coordinates", "dtype": "float64", "ragged": true}, {"shape": [null, 2], "name": "range_indices", "dtype": "int64", "ragged": true}, {"shape": [3, 3], "name": "graph_lattice", "dtype": "float64", "ragged": false}, {"shape": [null, 3], "name": "range_image", "dtype": "float32", "ragged": true}], "input_embedding": {"node": {"input_dim": 95, "output_dim": 64}}, "representation": "unit", "expand_distance": true, "make_distances": true, "gauss_args": {"bins": 60, "distance": 6, "offset": 0.0, "sigma": 0.4}, "conv_layer_args": {"units": 128, "activation_s": "kgcnn>shifted_softplus", "activation_out": "kgcnn>shifted_softplus", "batch_normalization": true}, "node_pooling_args": {"pooling_method": "mean"}, "depth": 4, "output_mlp": {"use_bias": [true, true, false], "units": [128, 64, 1], "activation": ["kgcnn>shifted_softplus", "kgcnn>shifted_softplus", "sigmoid"]}}}, "training": {"cross_validation": {"class_name": "KFold", "config": {"n_splits": 5, "random_state": 42, "shuffle": true}}, "fit": {"batch_size": 128, "epochs": 1000, "validation_freq": 10, "verbose": 2, "callbacks": [{"class_name": "kgcnn>LinearLearningRateScheduler", "config": {"learning_rate_start": 0.001, "learning_rate_stop": 1e-05, "epo_min": 500, "epo": 1000, "verbose": 0}}]}, "compile": {"optimizer": {"class_name": "Adam", "config": {"lr": 0.001}}, "loss": "binary_crossentropy", "metrics": ["AUC", "acc"]}, "multi_target_indices": null}, "data": {"dataset": {"class_name": "MatProjectIsMetalDataset", "module_name": "kgcnn.data.datasets.MatProjectIsMetalDataset", "config": {}, "methods": [{"map_list": {"method": "set_range_periodic", "max_distance": 6.0}}]}, "data_unit": ""}, "info": {"postfix": "", "postfix_file": "", "kgcnn_version": "2.2.3"}}
+{"model": {"class_name": "make_crystal_model", "module_name": "kgcnn.literature.CGCNN", "config": {"name": "CGCNN", "inputs": [{"shape": [null], "name": "node_number", "dtype": "int64", "ragged": true}, {"shape": [null, 3], "name": "node_frac_coordinates", "dtype": "float64", "ragged": true}, {"shape": [null, 2], "name": "range_indices", "dtype": "int64", "ragged": true}, {"shape": [3, 3], "name": "graph_lattice", "dtype": "float64", "ragged": false}, {"shape": [null, 3], "name": "range_image", "dtype": "float32", "ragged": true}], "input_embedding": {"node": {"input_dim": 95, "output_dim": 64}}, "representation": "unit", "expand_distance": true, "make_distances": true, "gauss_args": {"bins": 60, "distance": 6, "offset": 0.0, "sigma": 0.4}, "conv_layer_args": {"units": 128, "activation_s": "kgcnn>shifted_softplus", "activation_out": "kgcnn>shifted_softplus", "batch_normalization": true}, "node_pooling_args": {"pooling_method": "mean"}, "depth": 4, "output_mlp": {"use_bias": [true, true, false], "units": [128, 64, 1], "activation": ["kgcnn>shifted_softplus", "kgcnn>shifted_softplus", "sigmoid"]}}}, "training": {"cross_validation": {"class_name": "KFold", "config": {"n_splits": 5, "random_state": 42, "shuffle": true}}, "fit": {"batch_size": 128, "epochs": 100, "validation_freq": 10, "verbose": 2, "callbacks": [{"class_name": "kgcnn>LinearLearningRateScheduler", "config": {"learning_rate_start": 0.001, "learning_rate_stop": 1e-05, "epo_min": 500, "epo": 100, "verbose": 0}}]}, "compile": {"optimizer": {"class_name": "Adam", "config": {"lr": 0.001}}, "loss": "binary_crossentropy", "metrics": ["AUC", "acc"]}, "multi_target_indices": null}, "data": {"dataset": {"class_name": "MatProjectIsMetalDataset", "module_name": "kgcnn.data.datasets.MatProjectIsMetalDataset", "config": {}, "methods": [{"map_list": {"method": "set_range_periodic", "max_distance": 6.0}}]}, "data_unit": ""}, "info": {"postfix": "", "postfix_file": "", "kgcnn_version": "2.2.3"}}