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add training results
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@PatReis
PatReis committed Feb 17, 2024
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190 changes: 190 additions & 0 deletions training/results/Tox21MolNetDataset/EGNN/EGNN_Tox21MolNetDataset_score.yaml
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AUC_no_nan:
- 0.9901061654090881
- 0.9926795959472656
- 0.9906721115112305
- 0.991934597492218
- 0.988995373249054
OS: nt_win32
backend: tensorflow
balanced_binary_accuracy_no_nan:
- 0.9099297523498535
- 0.925416886806488
- 0.9224560260772705
- 0.9190469980239868
- 0.9177597165107727
binary_accuracy_no_nan:
- 0.977388322353363
- 0.9813618063926697
- 0.980415403842926
- 0.9799163341522217
- 0.9791130423545837
cuda_available: 'False'
data_unit: ''
date_time: '2024-02-16 16:04:56'
device_id: '[LogicalDevice(name=''/device:CPU:0'', device_type=''CPU'')]'
device_memory: '[]'
device_name: '[{}]'
epochs:
- 50
- 50
- 50
- 50
- 50
execute_folds: null
kgcnn_version: 4.0.1
learning_rate:
- 0.0005000000237487257
- 0.0005000000237487257
- 0.0005000000237487257
- 0.0005000000237487257
- 0.0005000000237487257
loss:
- 0.04444526508450508
- 0.03780704736709595
- 0.040960755199193954
- 0.040247850120067596
- 0.043716419488191605
max_AUC_no_nan:
- 0.9916447997093201
- 0.9926795959472656
- 0.9914515614509583
- 0.9920989871025085
- 0.9919496178627014
max_balanced_binary_accuracy_no_nan:
- 0.9156651496887207
- 0.925416886806488
- 0.9224560260772705
- 0.9201541543006897
- 0.9204027652740479
max_binary_accuracy_no_nan:
- 0.9801546931266785
- 0.9813618063926697
- 0.980415403842926
- 0.9799163341522217
- 0.9794210195541382
max_learning_rate:
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- 0.0005000000237487257
- 0.0005000000237487257
max_loss:
- 0.3166302740573883
- 0.32005932927131653
- 0.3528633415699005
- 0.3298013210296631
- 0.3344625234603882
max_val_AUC_no_nan:
- 0.8064768314361572
- 0.8179974555969238
- 0.8224608898162842
- 0.814974308013916
- 0.7997222542762756
max_val_balanced_binary_accuracy_no_nan:
- 0.6895880699157715
- 0.6972397565841675
- 0.6967164874076843
- 0.6934088468551636
- 0.6983267068862915
max_val_binary_accuracy_no_nan:
- 0.9252886176109314
- 0.9237700700759888
- 0.9246243834495544
- 0.9216392040252686
- 0.9223305583000183
max_val_loss:
- 0.27980828285217285
- 0.2974996268749237
- 0.2875555157661438
- 0.31540876626968384
- 0.2915242314338684
min_AUC_no_nan:
- 0.5530036091804504
- 0.5618377327919006
- 0.5433458685874939
- 0.5464983582496643
- 0.5486075282096863
min_balanced_binary_accuracy_no_nan:
- 0.5344128608703613
- 0.540271520614624
- 0.5396523475646973
- 0.5395098328590393
- 0.53963303565979
min_binary_accuracy_no_nan:
- 0.898822546005249
- 0.8976702094078064
- 0.8929005265235901
- 0.8959585428237915
- 0.8960943818092346
min_learning_rate:
- 0.0005000000237487257
- 0.0005000000237487257
- 0.0005000000237487257
- 0.0005000000237487257
- 0.0005000000237487257
min_loss:
- 0.04100079834461212
- 0.03780704736709595
- 0.040960755199193954
- 0.039434079080820084
- 0.03998580947518349
min_val_AUC_no_nan:
- 0.6902115345001221
- 0.5627902150154114
- 0.6658064126968384
- 0.5994581580162048
- 0.6248902678489685
min_val_balanced_binary_accuracy_no_nan:
- 0.5664691925048828
- 0.5001697540283203
- 0.5615553855895996
- 0.5556150674819946
- 0.5391212701797485
min_val_binary_accuracy_no_nan:
- 0.8950918316841125
- 0.9090079665184021
- 0.9082317352294922
- 0.9023847579956055
- 0.9019308686256409
min_val_loss:
- 0.17086243629455566
- 0.16917330026626587
- 0.16480752825737
- 0.16962333023548126
- 0.17746981978416443
model_class: make_model
model_name: EGNN
model_version: '2023-12-04'
multi_target_indices: null
number_histories: 5
seed: 42
time_list:
- '0:23:00.035173'
- '0:22:36.122617'
- '0:23:52.246059'
- '0:26:14.704152'
- '0:27:41.143048'
val_AUC_no_nan:
- 0.7761330008506775
- 0.7601894736289978
- 0.7550328373908997
- 0.762553870677948
- 0.7735045552253723
val_balanced_binary_accuracy_no_nan:
- 0.686957061290741
- 0.6889708638191223
- 0.6751624345779419
- 0.6880493760108948
- 0.6803746819496155
val_binary_accuracy_no_nan:
- 0.9171703457832336
- 0.9132749438285828
- 0.9204925894737244
- 0.912660539150238
- 0.9182629585266113
val_loss:
- 0.25934094190597534
- 0.2974996268749237
- 0.2653684616088867
- 0.2960224747657776
- 0.2915242314338684
1 change: 1 addition & 0 deletions training/results/Tox21MolNetDataset/EGNN/EGNN_hyper.json
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{"model": {"class_name": "make_model", "module_name": "kgcnn.literature.EGNN", "config": {"name": "EGNN", "inputs": [{"shape": [null, 41], "name": "node_attributes", "dtype": "float32", "ragged": true}, {"shape": [null, 3], "name": "node_coordinates", "dtype": "float32", "ragged": true}, {"shape": [null, 1], "name": "range_attributes", "dtype": "float32", "ragged": true}, {"shape": [null, 2], "name": "range_indices", "dtype": "int64", "ragged": true}], "input_tensor_type": "ragged", "input_node_embedding": {"input_dim": 95, "output_dim": 128}, "input_edge_embedding": {"input_dim": 95, "output_dim": 128}, "depth": 7, "node_mlp_initialize": {"units": 128, "activation": "linear"}, "euclidean_norm_kwargs": {"keepdims": true, "axis": 1, "square_norm": true}, "use_edge_attributes": false, "edge_mlp_kwargs": {"units": [128, 128], "activation": ["swish", "swish"]}, "edge_attention_kwargs": {"units": 1, "activation": "sigmoid"}, "use_normalized_difference": false, "expand_distance_kwargs": {"dim_half": 64}, "coord_mlp_kwargs": null, "pooling_coord_kwargs": null, "pooling_edge_kwargs": {"pooling_method": "sum"}, "node_normalize_kwargs": null, "use_node_attributes": false, "node_mlp_kwargs": {"units": [128, 128], "activation": ["swish", "linear"]}, "use_skip": true, "verbose": 10, "node_decoder_kwargs": {"units": [128, 128], "activation": ["swish", "linear"]}, "node_pooling_kwargs": {"pooling_method": "sum"}, "output_embedding": "graph", "output_to_tensor": true, "output_mlp": {"use_bias": [true, true], "units": [128, 12], "activation": ["swish", "sigmoid"]}}}, "training": {"cross_validation": {"class_name": "KFold", "config": {"n_splits": 5, "random_state": 42, "shuffle": true}}, "fit": {"batch_size": 32, "epochs": 50, "validation_freq": 1, "verbose": 2, "callbacks": [{"class_name": "kgcnn>LinearLearningRateScheduler", "config": {"learning_rate_start": 0.0005, "learning_rate_stop": 1e-05, "epo_min": 100, "epo": 800, "verbose": 0}}]}, "compile": {"optimizer": {"class_name": "Adam", "config": {"learning_rate": 0.0005}}, "loss": {"class_name": "kgcnn>BinaryCrossentropyNoNaN", "config": {}}, "metrics": [{"class_name": "kgcnn>BinaryAccuracyNoNaN", "config": {}}, {"class_name": "kgcnn>AUCNoNaN", "config": {"multi_label": true, "num_labels": 12}}, {"class_name": "kgcnn>BalancedBinaryAccuracyNoNaN", "config": {}}]}}, "data": {}, "info": {"postfix": "", "postfix_file": "", "kgcnn_version": "4.0.1"}, "dataset": {"class_name": "Tox21MolNetDataset", "module_name": "kgcnn.data.datasets.Tox21MolNetDataset", "config": {"remove_nan": false}, "methods": [{"set_attributes": {}}, {"map_list": {"method": "set_range", "max_distance": 4, "max_neighbours": 10000}}, {"map_list": {"method": "count_nodes_and_edges", "total_edges": "total_ranges", "count_edges": "range_indices"}}]}}

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