Kuvvius
commited on
Commit
·
ff6b6d6
1
Parent(s):
b445fda
geobfn
Browse files- geobfn_drugs_2024-04-30-08:21:42/best_atm_stable_model/model.safetensors +3 -0
- geobfn_drugs_2024-04-30-08:21:42/best_mol_stable_model/model.safetensors +3 -0
- geobfn_drugs_2024-04-30-08:21:42/best_val_loss_model/model.safetensors +3 -0
- geobfn_drugs_2024-04-30-08:21:42/config.yaml +51 -0
- geobfn_drugs_2024-04-30-08:21:42/new/custom_checkpoint_0.pkl +3 -0
- geobfn_drugs_2024-04-30-08:21:42/new/epoch.txt +1 -0
- geobfn_drugs_2024-04-30-08:21:42/new/grad_queue.pkl +3 -0
- geobfn_drugs_2024-04-30-08:21:42/new/model.safetensors +3 -0
- geobfn_drugs_2024-04-30-08:21:42/new/optimizer.bin +3 -0
- geobfn_drugs_2024-04-30-08:21:42/new/random_states_0.pkl +3 -0
geobfn_drugs_2024-04-30-08:21:42/best_atm_stable_model/model.safetensors
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version https://git-lfs.github.com/spec/v1
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size 20664384
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geobfn_drugs_2024-04-30-08:21:42/best_mol_stable_model/model.safetensors
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version https://git-lfs.github.com/spec/v1
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oid sha256:661ec454f9b4dc3f0cf2662320a93c8573679ce31444c7553c2112fd51ab25f0
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size 20664384
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geobfn_drugs_2024-04-30-08:21:42/best_val_loss_model/model.safetensors
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version https://git-lfs.github.com/spec/v1
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oid sha256:10026d4ddc1f869910999737278d1b289f293d79b4eb11839d051c4271669cd9
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size 20664384
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geobfn_drugs_2024-04-30-08:21:42/config.yaml
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{
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"train": {
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"seed": 516,
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"n_epochs": 2000,
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"n_report_steps": 1000,
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"analyze_epochs": 10,
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"validate_epochs": 5,
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"grad_accumulate": 1,
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"n_samples": 512
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},
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"optimization": {
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"clip_grad": true,
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"lr": 0.0003,
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"resume": false,
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"weight_decay": 1e-12,
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"factor": 0.8,
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"patience": 4,
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"min_lr": 1e-05,
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"ema_decay": 0.9999
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},
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"dynamics": {
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"tanh": false,
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"attention": false,
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"beta1": 3.0,
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"bins": 83,
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"atom_order": 2,
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"edge_order": 3,
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"hidden_dim": 256,
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"n_layers": 9,
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"atom_dim": 32,
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"edge_dim": 5,
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"t_dim": 1,
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"name": "egnn_b",
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"sample_steps": 2000,
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"sigma1_charge": 0.15,
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"sigma1_pos": 0.001,
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"t_min": 0.0001,
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"charge_clamp": true,
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"in_node_dim": 32
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},
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"dataset": {
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"name": "qm9_drugs",
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"smiles_file": "../MolBFN/data/qm9/smiles.pkl",
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"train_data": "../MolBFN/data/qm9/train_data.pkl",
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"valid_data": "../MolBFN/data/qm9/val_data.pkl",
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"batch_size": 64,
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"num_workers": 4,
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"remove_h": false,
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"normalizer": 83
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}
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}
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geobfn_drugs_2024-04-30-08:21:42/new/custom_checkpoint_0.pkl
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version https://git-lfs.github.com/spec/v1
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oid sha256:9f99739a1540841932dec4889789efbff077db4fe66aea52ba3aeff0e54fc437
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size 1232
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geobfn_drugs_2024-04-30-08:21:42/new/epoch.txt
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geobfn_drugs_2024-04-30-08:21:42/new/grad_queue.pkl
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version https://git-lfs.github.com/spec/v1
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size 466
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geobfn_drugs_2024-04-30-08:21:42/new/model.safetensors
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version https://git-lfs.github.com/spec/v1
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size 20664384
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geobfn_drugs_2024-04-30-08:21:42/new/optimizer.bin
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version https://git-lfs.github.com/spec/v1
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size 62178174
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geobfn_drugs_2024-04-30-08:21:42/new/random_states_0.pkl
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version https://git-lfs.github.com/spec/v1
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size 16100
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