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fix hyperparemeter for benchmark training
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58 changes: 58 additions & 0 deletions
58
...ng/results/MD17Dataset/PAiNN_EnergyForceModel/PAiNN_MD17Dataset_score_benzene_ccsd_t.yaml
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,58 @@ | ||
| OS: posix_linux | ||
| backend: tensorflow | ||
| cuda_available: 'True' | ||
| data_unit: '' | ||
| date_time: '2024-02-03 06:14:04' | ||
| device_id: '[LogicalDevice(name=''/device:CPU:0'', device_type=''CPU''), LogicalDevice(name=''/device:GPU:0'', | ||
| device_type=''GPU'')]' | ||
| device_memory: '[]' | ||
| device_name: '[{}, {''compute_capability'': (7, 0), ''device_name'': ''Tesla V100-SXM2-32GB''}]' | ||
| energy_scaled_mean_absolute_error: | ||
| - 0.006360400002449751 | ||
| epochs: | ||
| - 1000 | ||
| execute_folds: null | ||
| force_scaled_mean_absolute_error: | ||
| - 0.02935820259153843 | ||
| kgcnn_version: 4.0.0 | ||
| loss: | ||
| - 0.01170190330594778 | ||
| max_energy_scaled_mean_absolute_error: | ||
| - 10.103582382202148 | ||
| max_force_scaled_mean_absolute_error: | ||
| - 12.756863594055176 | ||
| max_loss: | ||
| - 5.149803638458252 | ||
| max_val_energy_scaled_mean_absolute_error: | ||
| - 23.537092208862305 | ||
| max_val_force_scaled_mean_absolute_error: | ||
| - 6.165292739868164 | ||
| max_val_loss: | ||
| - 2.6731419563293457 | ||
| min_energy_scaled_mean_absolute_error: | ||
| - 0.006335231009870768 | ||
| min_force_scaled_mean_absolute_error: | ||
| - 0.02935820259153843 | ||
| min_loss: | ||
| - 0.01170190330594778 | ||
| min_val_energy_scaled_mean_absolute_error: | ||
| - 0.006716604344546795 | ||
| min_val_force_scaled_mean_absolute_error: | ||
| - 0.04271000623703003 | ||
| min_val_loss: | ||
| - 0.01723838970065117 | ||
| model_class: EnergyForceModel | ||
| model_name: PAiNN | ||
| model_version: '' | ||
| multi_target_indices: null | ||
| number_histories: 1 | ||
| seed: 42 | ||
| time_list: | ||
| - '0:17:39.003485' | ||
| trajectory_name: benzene_ccsd_t | ||
| val_energy_scaled_mean_absolute_error: | ||
| - 0.006726829335093498 | ||
| val_force_scaled_mean_absolute_error: | ||
| - 0.04271000623703003 | ||
| val_loss: | ||
| - 0.01723838970065117 |
1 change: 1 addition & 0 deletions
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training/results/MD17Dataset/PAiNN_EnergyForceModel/PAiNN_hyper_benzene_ccsd_t.json
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1 @@ | ||
| {"model": {"class_name": "EnergyForceModel", "module_name": "kgcnn.models.force", "config": {"name": "PAiNN", "nested_model_config": true, "output_to_tensor": false, "output_squeeze_states": true, "coordinate_input": 1, "inputs": [{"shape": [null], "name": "atomic_number", "dtype": "int32"}, {"shape": [null, 3], "name": "node_coordinates", "dtype": "float32"}, {"shape": [null, 2], "name": "range_indices", "dtype": "int64"}, {"shape": [], "name": "total_nodes", "dtype": "int64"}, {"shape": [], "name": "total_ranges", "dtype": "int64"}], "model_energy": {"class_name": "make_model", "module_name": "kgcnn.literature.PAiNN", "config": {"name": "PAiNNEnergy", "inputs": [{"shape": [null], "name": "atomic_number", "dtype": "int32"}, {"shape": [null, 3], "name": "node_coordinates", "dtype": "float32"}, {"shape": [null, 2], "name": "range_indices", "dtype": "int64"}, {"shape": [], "name": "total_nodes", "dtype": "int64"}, {"shape": [], "name": "total_ranges", "dtype": "int64"}], "input_embedding": null, "input_node_embedding": {"input_dim": 95, "output_dim": 128}, "equiv_initialize_kwargs": {"dim": 3, "method": "eps"}, "bessel_basis": {"num_radial": 20, "cutoff": 5.0, "envelope_exponent": 5}, "pooling_args": {"pooling_method": "scatter_sum"}, "conv_args": {"units": 128, "cutoff": null}, "update_args": {"units": 128}, "depth": 3, "verbose": 10, "output_embedding": "graph", "output_mlp": {"use_bias": [true, true], "units": [128, 1], "activation": ["swish", "linear"]}}}, "outputs": {"energy": {"name": "energy", "shape": [1]}, "force": {"name": "force", "shape": [null, 3]}}}}, "training": {"fit": {"batch_size": 32, "epochs": 1000, "validation_freq": 1, "verbose": 2, "callbacks": []}, "compile": {"optimizer": {"class_name": "Adam", "config": {"learning_rate": {"class_name": "kgcnn>LinearWarmupExponentialDecay", "config": {"learning_rate": 0.001, "warmup_steps": 150.0, "decay_steps": 20000.0, "decay_rate": 0.01}}, "amsgrad": true, "use_ema": true}}, "loss_weights": {"energy": 0.02, "force": 0.98}}, "scaler": {"class_name": "EnergyForceExtensiveLabelScaler", "config": {"standardize_scale": true}}}, "data": {}, "dataset": {"class_name": "MD17Dataset", "module_name": "kgcnn.data.datasets.MD17Dataset", "config": {"trajectory_name": "benzene_ccsd_t"}, "methods": [{"rename_property_on_graphs": {"old_property_name": "E", "new_property_name": "energy"}}, {"rename_property_on_graphs": {"old_property_name": "F", "new_property_name": "force"}}, {"rename_property_on_graphs": {"old_property_name": "z", "new_property_name": "atomic_number"}}, {"rename_property_on_graphs": {"old_property_name": "R", "new_property_name": "node_coordinates"}}, {"map_list": {"method": "set_range", "max_distance": 5, "max_neighbours": 10000, "node_coordinates": "node_coordinates"}}, {"map_list": {"method": "count_nodes_and_edges", "total_edges": "total_ranges", "count_edges": "range_indices", "count_nodes": "atomic_number", "total_nodes": "total_nodes"}}]}, "info": {"postfix": "", "postfix_file": "_benzene_ccsd_t", "kgcnn_version": "4.0.0"}} |
157 changes: 157 additions & 0 deletions
157
...sults/MatProjectGapDataset/CGCNN_make_crystal_model/CGCNN_MatProjectGapDataset_score.yaml
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,157 @@ | ||
| OS: posix_linux | ||
| backend: tensorflow | ||
| cuda_available: 'True' | ||
| data_unit: eV | ||
| date_time: '2024-02-02 03:29:06' | ||
| 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: | ||
| - 1000 | ||
| - 1000 | ||
| - 1000 | ||
| - 1000 | ||
| - 1000 | ||
| execute_folds: | ||
| - 4 | ||
| kgcnn_version: 4.0.0 | ||
| learning_rate: | ||
| - 1.1979999726463575e-05 | ||
| - 1.1979999726463575e-05 | ||
| - 1.1979999726463575e-05 | ||
| - 1.1979999726463575e-05 | ||
| - 1.1979999726463575e-05 | ||
| loss: | ||
| - 0.012162698432803154 | ||
| - 0.011314144358038902 | ||
| - 0.011874545365571976 | ||
| - 0.012134171091020107 | ||
| - 0.013336176052689552 | ||
| max_learning_rate: | ||
| - 0.0010000000474974513 | ||
| - 0.0010000000474974513 | ||
| - 0.0010000000474974513 | ||
| - 0.0010000000474974513 | ||
| - 0.0010000000474974513 | ||
| max_loss: | ||
| - 0.43559181690216064 | ||
| - 0.43510064482688904 | ||
| - 0.4345819354057312 | ||
| - 0.4330730736255646 | ||
| - 0.4359922707080841 | ||
| max_scaled_mean_absolute_error: | ||
| - 0.6970012784004211 | ||
| - 0.6949480772018433 | ||
| - 0.694709062576294 | ||
| - 0.6930708885192871 | ||
| - 0.6976876854896545 | ||
| max_scaled_root_mean_squared_error: | ||
| - 1.0893703699111938 | ||
| - 1.0879148244857788 | ||
| - 1.085277795791626 | ||
| - 1.0855214595794678 | ||
| - 1.0865780115127563 | ||
| max_val_loss: | ||
| - 0.2306491881608963 | ||
| - 0.23060937225818634 | ||
| - 0.23704500496387482 | ||
| - 0.2425326555967331 | ||
| - 0.22873705625534058 | ||
| max_val_scaled_mean_absolute_error: | ||
| - 0.36888542771339417 | ||
| - 0.3682745099067688 | ||
| - 0.37900540232658386 | ||
| - 0.38841739296913147 | ||
| - 0.36602550745010376 | ||
| max_val_scaled_root_mean_squared_error: | ||
| - 0.716799259185791 | ||
| - 0.7069448828697205 | ||
| - 0.7239429950714111 | ||
| - 0.758888840675354 | ||
| - 0.7186479568481445 | ||
| min_learning_rate: | ||
| - 1.1979999726463575e-05 | ||
| - 1.1979999726463575e-05 | ||
| - 1.1979999726463575e-05 | ||
| - 1.1979999726463575e-05 | ||
| - 1.1979999726463575e-05 | ||
| min_loss: | ||
| - 0.009732229635119438 | ||
| - 0.009808916598558426 | ||
| - 0.00922525953501463 | ||
| - 0.009409546852111816 | ||
| - 0.009921926073729992 | ||
| min_scaled_mean_absolute_error: | ||
| - 0.015554945915937424 | ||
| - 0.015672003850340843 | ||
| - 0.014760036021471024 | ||
| - 0.015076831914484501 | ||
| - 0.015888215973973274 | ||
| min_scaled_root_mean_squared_error: | ||
| - 0.07876173406839371 | ||
| - 0.08663474768400192 | ||
| - 0.07469789683818817 | ||
| - 0.08317063748836517 | ||
| - 0.08534816652536392 | ||
| min_val_loss: | ||
| - 0.12934552133083344 | ||
| - 0.12370166927576065 | ||
| - 0.131747305393219 | ||
| - 0.12867090106010437 | ||
| - 0.12415623664855957 | ||
| min_val_scaled_mean_absolute_error: | ||
| - 0.20687255263328552 | ||
| - 0.19757099449634552 | ||
| - 0.21063703298568726 | ||
| - 0.206019327044487 | ||
| - 0.19860394299030304 | ||
| min_val_scaled_root_mean_squared_error: | ||
| - 0.48725444078445435 | ||
| - 0.4497235119342804 | ||
| - 0.5058600902557373 | ||
| - 0.4878058135509491 | ||
| - 0.46084362268447876 | ||
| model_class: make_crystal_model | ||
| model_name: CGCNN | ||
| model_version: '2023-11-28' | ||
| multi_target_indices: null | ||
| number_histories: 5 | ||
| scaled_mean_absolute_error: | ||
| - 0.019451702013611794 | ||
| - 0.018081212416291237 | ||
| - 0.01900147646665573 | ||
| - 0.01944182626903057 | ||
| - 0.02135508507490158 | ||
| scaled_root_mean_squared_error: | ||
| - 0.08296354115009308 | ||
| - 0.0887678787112236 | ||
| - 0.08019550889730453 | ||
| - 0.08724640309810638 | ||
| - 0.09060211479663849 | ||
| seed: 42 | ||
| time_list: | ||
| - '14:31:39.401335' | ||
| - '14:29:29.974382' | ||
| - '14:28:03.272073' | ||
| - '14:35:27.258171' | ||
| - '14:39:25.346675' | ||
| val_loss: | ||
| - 0.12934552133083344 | ||
| - 0.12370166927576065 | ||
| - 0.131747305393219 | ||
| - 0.12867090106010437 | ||
| - 0.12415623664855957 | ||
| val_scaled_mean_absolute_error: | ||
| - 0.20687255263328552 | ||
| - 0.19757099449634552 | ||
| - 0.21063703298568726 | ||
| - 0.206019327044487 | ||
| - 0.19860394299030304 | ||
| val_scaled_root_mean_squared_error: | ||
| - 0.5045267343521118 | ||
| - 0.4644222855567932 | ||
| - 0.5119762420654297 | ||
| - 0.49901968240737915 | ||
| - 0.46084362268447876 |
1 change: 1 addition & 0 deletions
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training/results/MatProjectGapDataset/CGCNN_make_crystal_model/CGCNN_hyper.json
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +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": [null, 3], "name": "range_image", "dtype": "float32", "ragged": true}, {"shape": [3, 3], "name": "graph_lattice", "dtype": "float64", "ragged": false}], "input_tensor_type": "ragged", "input_node_embedding": {"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", "linear"]}}}, "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": {"learning_rate": 0.001}}, "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": "eV"}, "info": {"postfix": "", "postfix_file": "", "kgcnn_version": "4.0.0"}, "dataset": {"class_name": "MatProjectGapDataset", "module_name": "kgcnn.data.datasets.MatProjectGapDataset", "config": {}, "methods": [{"map_list": {"method": "set_range_periodic", "max_distance": 6.0}}]}} |
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