Update training results.

training/results/MatProjectDielectricDataset/PAiNN_make_crystal_model/PAiNN_MatProjectDielectricDataset_score.yaml

@@ -0,0 +1,156 @@
+OS: posix_linux
+backend: tensorflow
+cuda_available: 'True'
+data_unit: ''
+date_time: '2024-01-02 16:13:43'
+device_id: '[LogicalDevice(name=''/device:CPU:0'', device_type=''CPU''), LogicalDevice(name=''/device:GPU:0'',
+  device_type=''GPU'')]'
+device_memory: '[]'
+device_name: '[{}, {''compute_capability'': (8, 0), ''device_name'': ''NVIDIA A100
+  80GB PCIe''}]'
+epochs:
+- 800
+- 800
+- 800
+- 800
+- 800
+execute_folds: null
+kgcnn_version: 4.0.0
+learning_rate:
+- 2.1409230612334795e-05
+- 2.1409230612334795e-05
+- 2.1409230612334795e-05
+- 2.1409230612334795e-05
+- 2.1409230612334795e-05
+loss:
+- 0.008343053050339222
+- 0.007415709085762501
+- 0.010438678786158562
+- 0.006397827062755823
+- 0.006797634530812502
+max_learning_rate:
+- 9.999999747378752e-05
+- 9.999999747378752e-05
+- 9.999999747378752e-05
+- 9.999999747378752e-05
+- 9.999999747378752e-05
+max_loss:
+- 0.3743226230144501
+- 0.3785216212272644
+- 0.3962166905403137
+- 0.4328046143054962
+- 0.35603174567222595
+max_scaled_mean_absolute_error:
+- 0.832730770111084
+- 0.8200618028640747
+- 0.7539911866188049
+- 0.8445661067962646
+- 0.7975484728813171
+max_scaled_root_mean_squared_error:
+- 2.241159439086914
+- 2.168581485748291
+- 1.9145407676696777
+- 1.9570283889770508
+- 2.2431771755218506
+max_val_loss:
+- 0.1483222395181656
+- 0.1832215040922165
+- 0.20100706815719604
+- 0.23863278329372406
+- 0.17070074379444122
+max_val_scaled_mean_absolute_error:
+- 0.3327166736125946
+- 0.3960125148296356
+- 0.38261353969573975
+- 0.4667319357395172
+- 0.3815496861934662
+max_val_scaled_root_mean_squared_error:
+- 1.2442364692687988
+- 1.7240126132965088
+- 2.6579506397247314
+- 2.520660400390625
+- 1.3745040893554688
+min_learning_rate:
+- 9.99999993922529e-09
+- 9.99999993922529e-09
+- 9.99999993922529e-09
+- 9.99999993922529e-09
+- 9.99999993922529e-09
+min_loss:
+- 0.006864224560558796
+- 0.0067525943741202354
+- 0.007798410952091217
+- 0.006203407421708107
+- 0.006412183865904808
+min_scaled_mean_absolute_error:
+- 0.015403984114527702
+- 0.014682323671877384
+- 0.014871788211166859
+- 0.012126419693231583
+- 0.014398567378520966
+min_scaled_root_mean_squared_error:
+- 0.07728196680545807
+- 0.05676349997520447
+- 0.06881851702928543
+- 0.07449829578399658
+- 0.07499721646308899
+min_val_loss:
+- 0.10685255378484726
+- 0.1370280534029007
+- 0.16552644968032837
+- 0.19828854501247406
+- 0.13007348775863647
+min_val_scaled_mean_absolute_error:
+- 0.239999920129776
+- 0.29708120226860046
+- 0.31591737270355225
+- 0.3882957696914673
+- 0.2904556095600128
+min_val_scaled_root_mean_squared_error:
+- 1.1581988334655762
+- 1.5400705337524414
+- 2.608130931854248
+- 2.4554412364959717
+- 1.1494797468185425
+model_class: make_crystal_model
+model_name: PAiNN
+model_version: '2023-10-04'
+multi_target_indices: null
+number_histories: 5
+scaled_mean_absolute_error:
+- 0.01876545511186123
+- 0.01617487147450447
+- 0.0198748130351305
+- 0.012547771446406841
+- 0.015281754545867443
+scaled_root_mean_squared_error:
+- 0.08240760117769241
+- 0.06557603180408478
+- 0.07439026981592178
+- 0.08728229254484177
+- 0.0879431739449501
+seed: 42
+time_list:
+- '0:20:49.277263'
+- '0:20:51.259861'
+- '0:21:07.760770'
+- '0:20:45.797749'
+- '0:20:35.374779'
+val_loss:
+- 0.12743614614009857
+- 0.1601962298154831
+- 0.19087393581867218
+- 0.21565459668636322
+- 0.15698392689228058
+val_scaled_mean_absolute_error:
+- 0.2856501042842865
+- 0.34770697355270386
+- 0.3635082244873047
+- 0.42160239815711975
+- 0.35084113478660583
+val_scaled_root_mean_squared_error:
+- 1.2183345556259155
+- 1.704131841659546
+- 2.6451714038848877
+- 2.4885034561157227
+- 1.2744284868240356

training/results/MatProjectDielectricDataset/PAiNN_make_crystal_model/PAiNN_hyper.json

@@ -0,0 +1 @@
+{"model": {"module_name": "kgcnn.literature.PAiNN", "class_name": "make_crystal_model", "config": {"name": "PAiNN", "inputs": [{"shape": [null], "name": "node_number", "dtype": "int64", "ragged": true}, {"shape": [null, 3], "name": "node_coordinates", "dtype": "float32", "ragged": true}, {"shape": [null, 2], "name": "range_indices", "dtype": "int64", "ragged": true}, {"shape": [null, 3], "name": "range_image", "dtype": "int64", "ragged": true}, {"shape": [3, 3], "name": "graph_lattice", "dtype": "float32", "ragged": false}], "input_tensor_type": "ragged", "input_embedding": null, "input_node_embedding": {"input_dim": 95, "output_dim": 128}, "equiv_initialize_kwargs": {"dim": 3, "method": "eye"}, "bessel_basis": {"num_radial": 20, "cutoff": 5.0, "envelope_exponent": 5}, "pooling_args": {"pooling_method": "mean"}, "conv_args": {"units": 128, "cutoff": null, "conv_pool": "sum"}, "update_args": {"units": 128}, "depth": 2, "verbose": 10, "equiv_normalization": false, "node_normalization": false, "output_embedding": "graph", "output_mlp": {"use_bias": [true, true], "units": [128, 1], "activation": ["swish", "linear"]}}}, "training": {"cross_validation": {"class_name": "KFold", "config": {"n_splits": 5, "random_state": 42, "shuffle": true}}, "fit": {"batch_size": 32, "epochs": 800, "validation_freq": 10, "verbose": 2, "callbacks": [{"class_name": "kgcnn>LinearWarmupLinearLearningRateScheduler", "config": {"learning_rate_start": 0.0001, "learning_rate_stop": 1e-06, "epo_warmup": 25, "epo": 1000, "verbose": 0}}]}, "compile": {"optimizer": {"class_name": "Adam", "config": {"learning_rate": 0.0001}}, "loss": "mean_absolute_error"}, "scaler": {"class_name": "StandardLabelScaler", "module_name": "kgcnn.data.transform.scaler.standard", "config": {"with_std": true, "with_mean": true, "copy": true}}, "multi_target_indices": null}, "data": {"data_unit": ""}, "info": {"postfix": "", "postfix_file": "", "kgcnn_version": "4.0.0"}, "dataset": {"class_name": "MatProjectDielectricDataset", "module_name": "kgcnn.data.datasets.MatProjectDielectricDataset", "config": {}, "methods": [{"map_list": {"method": "set_range_periodic", "max_distance": 5.0}}]}}

training/results/MatProjectPerovskitesDataset/NMPN_make_crystal_model/NMPN_MatProjectPerovskitesDataset_score.yaml

@@ -0,0 +1,156 @@
+OS: posix_linux
+backend: tensorflow
+cuda_available: 'True'
+data_unit: eV/unit_cell
+date_time: '2024-01-03 15:52:10'
+device_id: '[LogicalDevice(name=''/device:CPU:0'', device_type=''CPU''), LogicalDevice(name=''/device:GPU:0'',
+  device_type=''GPU'')]'
+device_memory: '[]'
+device_name: '[{}, {''compute_capability'': (8, 0), ''device_name'': ''NVIDIA A100
+  80GB PCIe''}]'
+epochs:
+- 700
+- 700
+- 700
+- 700
+- 700
+execute_folds: null
+kgcnn_version: 4.0.0
+learning_rate:
+- 1.0138461220776662e-05
+- 1.0138461220776662e-05
+- 1.0138461220776662e-05
+- 1.0138461220776662e-05
+- 1.0138461220776662e-05
+loss:
+- 0.006932865362614393
+- 0.005952408537268639
+- 0.0054324958473443985
+- 0.005202374421060085
+- 0.005437558051198721
+max_learning_rate:
+- 9.999999747378752e-05
+- 9.999999747378752e-05
+- 9.999999747378752e-05
+- 9.999999747378752e-05
+- 9.999999747378752e-05
+max_loss:
+- 0.4531893730163574
+- 0.4429142475128174
+- 0.4406983554363251
+- 0.4538939893245697
+- 0.47312670946121216
+max_scaled_mean_absolute_error:
+- 0.335816890001297
+- 0.3273136615753174
+- 0.32770025730133057
+- 0.33756428956985474
+- 0.35288602113723755
+max_scaled_root_mean_squared_error:
+- 0.4639325737953186
+- 0.456274151802063
+- 0.4510149657726288
+- 0.46401575207710266
+- 0.480268269777298
+max_val_loss:
+- 0.15461614727973938
+- 0.16434505581855774
+- 0.17289485037326813
+- 0.15996496379375458
+- 0.16088221967220306
+max_val_scaled_mean_absolute_error:
+- 0.11454213410615921
+- 0.12140224874019623
+- 0.12856562435626984
+- 0.11897993087768555
+- 0.12006698548793793
+max_val_scaled_root_mean_squared_error:
+- 0.1518266499042511
+- 0.16154775023460388
+- 0.16712376475334167
+- 0.1560198813676834
+- 0.15944355726242065
+min_learning_rate:
+- 1.0138461220776662e-05
+- 1.0138461220776662e-05
+- 1.0138461220776662e-05
+- 1.0138461220776662e-05
+- 1.0138461220776662e-05
+min_loss:
+- 0.006682931911200285
+- 0.005884940270334482
+- 0.0054324958473443985
+- 0.005202374421060085
+- 0.005429239012300968
+min_scaled_mean_absolute_error:
+- 0.004952264484018087
+- 0.0043501476757228374
+- 0.004039786756038666
+- 0.003869774052873254
+- 0.004050583578646183
+min_scaled_root_mean_squared_error:
+- 0.013786262832581997
+- 0.010175243020057678
+- 0.00982213020324707
+- 0.008825990371406078
+- 0.011821199208498001
+min_val_loss:
+- 0.0513911098241806
+- 0.05351201072335243
+- 0.04997345060110092
+- 0.04981572926044464
+- 0.05114368349313736
+min_val_scaled_mean_absolute_error:
+- 0.038059163838624954
+- 0.03956983610987663
+- 0.037180110812187195
+- 0.03702397644519806
+- 0.03810892999172211
+min_val_scaled_root_mean_squared_error:
+- 0.06310626864433289
+- 0.06860072910785675
+- 0.06758585572242737
+- 0.06064404174685478
+- 0.06464245170354843
+model_class: make_crystal_model
+model_name: NMPN
+model_version: '2023-11-22'
+multi_target_indices: null
+number_histories: 5
+scaled_mean_absolute_error:
+- 0.0051377518102526665
+- 0.004398857243359089
+- 0.004039786756038666
+- 0.003869774052873254
+- 0.0040563964284956455
+scaled_root_mean_squared_error:
+- 0.013905107975006104
+- 0.010181010700762272
+- 0.00982213020324707
+- 0.008825990371406078
+- 0.011821199208498001
+seed: 42
+time_list:
+- '5:24:52.913470'
+- '5:26:28.538504'
+- '5:24:54.249343'
+- '5:26:42.453377'
+- '5:23:43.570943'
+val_loss:
+- 0.0513911098241806
+- 0.053858283907175064
+- 0.05017431080341339
+- 0.049983710050582886
+- 0.05114368349313736
+val_scaled_mean_absolute_error:
+- 0.038059163838624954
+- 0.03982764855027199
+- 0.03732907399535179
+- 0.037146057933568954
+- 0.03810892999172211
+val_scaled_root_mean_squared_error:
+- 0.06339479982852936
+- 0.06905113905668259
+- 0.06779690831899643
+- 0.061015576124191284
+- 0.06472626328468323

training/results/MatProjectPerovskitesDataset/NMPN_make_crystal_model/NMPN_hyper.json

@@ -0,0 +1 @@
+{"model": {"class_name": "make_crystal_model", "module_name": "kgcnn.literature.NMPN", "config": {"name": "NMPN", "inputs": [{"shape": [null], "name": "node_number", "dtype": "int64", "ragged": true}, {"shape": [null, 3], "name": "node_coordinates", "dtype": "float32", "ragged": true}, {"shape": [null, 2], "name": "range_indices", "dtype": "int64", "ragged": true}, {"shape": [null, 3], "name": "range_image", "dtype": "int64", "ragged": true}, {"shape": [3, 3], "name": "graph_lattice", "dtype": "float32", "ragged": false}], "input_tensor_type": "ragged", "input_embedding": null, "input_node_embedding": {"input_dim": 95, "output_dim": 64}, "input_edge_embedding": {"input_dim": 5, "output_dim": 64}, "set2set_args": {"channels": 32, "T": 3, "pooling_method": "sum", "init_qstar": "0"}, "pooling_args": {"pooling_method": "mean"}, "use_set2set": true, "depth": 3, "node_dim": 128, "verbose": 10, "geometric_edge": true, "make_distance": true, "expand_distance": true, "output_embedding": "graph", "output_mlp": {"use_bias": [true, true, false], "units": [25, 25, 1], "activation": ["selu", "selu", "linear"]}}}, "training": {"cross_validation": {"class_name": "KFold", "config": {"n_splits": 5, "random_state": 42, "shuffle": true}}, "fit": {"batch_size": 16, "epochs": 700, "validation_freq": 10, "verbose": 2, "callbacks": [{"class_name": "kgcnn>LinearLearningRateScheduler", "config": {"learning_rate_start": 0.0001, "learning_rate_stop": 1e-05, "epo_min": 50, "epo": 700, "verbose": 0}}]}, "compile": {"optimizer": {"class_name": "Adam", "config": {"learning_rate": 0.0001}}, "loss": "mean_absolute_error"}, "scaler": {"class_name": "StandardLabelScaler", "module_name": "kgcnn.data.transform.scaler.standard", "config": {"with_std": true, "with_mean": true, "copy": true}}, "multi_target_indices": null}, "data": {}, "info": {"postfix": "", "postfix_file": "", "kgcnn_version": "4.0.0"}, "dataset": {"class_name": "MatProjectPerovskitesDataset", "module_name": "kgcnn.data.datasets.MatProjectPerovskitesDataset", "config": {}, "methods": [{"map_list": {"method": "set_range_periodic", "max_distance": 5.0}}]}}