Upload MPtrj parameter model files
Browse files- input.json +95 -0
- model.pkl +3 -0
input.json
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{
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"device": "gpu",
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"model": "race",
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"gpu-parallel": true,
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"trainer": "base",
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"fname_traj": "/dataset/usr004/hgpark/mptrj/pkl/train_edges_0712_76800",
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"ntrain": "/dataset/usr004/hgpark/mptrj/pkl/train_edges_0712_76800/",
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"nvalid": "/dataset/usr004/hgpark/mptrj/pkl/valid_edges_0712_7680/",
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"element": "auto",
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"enr_avg_per_element": "get_enr_avg_per_element.txt",
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"cutoff": 6.0,
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"avg_num_neighbors": 60,
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"num_species": 89,
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"hidden_channels": "128x0e + 64x1o + 32x2e + 32x3o",
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"features_dim": 64,
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"num_radial_basis": 8,
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"nlayers": 5,
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"max_ell": 3,
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"output_channels": "1x0e",
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"active_fn": "identity",
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"regress_forces": true,
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"cueq_config": false,
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"nbatch": 1,
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"dataloader": {
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"num_workers": 0,
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"persistent_workers": false,
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"prefetch_factor": 2
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},
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"pbc": true,
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"NN": {
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"data_seed": 1300,
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"init_seed": 1301,
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"learning_rate": 0.01,
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"weight_decay": 0,
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"nepoch": 100,
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"nsave": 1,
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"restart": true,
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"fname_pkl": "/dataset/usr004/hgpark/mptrj/test-bias-260507/model.pkl",
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"loss_config": {
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"huber_loss": "huber",
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"energy_loss": "huber",
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"force_loss": "huber",
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"stress_loss": "huber",
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"huber_delta": 0.01
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},
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"enr_lambda": 10,
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"frc_lambda": 1,
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"str_lambda": 10,
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"energy_grad_loss": true,
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"energy_grad_mult": 10,
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"l2_lambda": 0.0,
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"cosine_sim": false
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},
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"scheduler": {
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"scheduler": "ReduceLROnPlateau",
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"decay_factor": 0.7,
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"patience": 2,
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"threshold": 0.01,
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"min_lr": 1e-06,
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"cooldown": 1
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},
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"log_length": "simple",
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"log_interval": 2,
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"log_config": {
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"step": [
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"date",
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"epoch"
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],
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"train": [
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"loss",
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"loss_e",
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"loss_f",
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"loss_s"
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],
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"valid": [
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"loss",
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"loss_e",
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"loss_f",
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"loss_s"
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],
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"lr": [
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"lr"
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]
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},
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"train": {
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"fname_log": "loss_train.out"
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},
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"predict": {
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"evaluate_tag": false,
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"fname_traj": "../data/test_data",
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"ndata": "../data/test_data",
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"model": "model.pkl",
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"fname_plog": "predict.out"
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}
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}
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model.pkl
ADDED
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@@ -0,0 +1,3 @@
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version https://git-lfs.github.com/spec/v1
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oid sha256:e837d5120650c84313b33a9e0c40a9b0f3c952a256ffa1c932e6fbb4882406f5
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size 409851855
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