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bnf
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{
  "train": {
    "seed": 516,
    "n_epochs": 20,
    "n_report_steps": 10000,
    "analyze_epochs": 1,
    "validate_epochs": 1,
    "grad_accumulate": 8,
    "n_samples": 256
  },
  "optimization": {
    "clip_grad": true,
    "lr": 0.0001,
    "resume": false,
    "weight_decay": 1e-12,
    "factor": 0.8,
    "patience": 2,
    "min_lr": 1e-06,
    "ema_decay": 0.9999
  },
  "dynamics": {
    "tanh": false,
    "attention": false,
    "beta1": 3.0,
    "atom_order": 2,
    "edge_order": 3,
    "hidden_dim": 256,
    "n_layers": 4,
    "atom_dim": 13,
    "edge_dim": 5,
    "t_dim": 1,
    "name": "egnn_b",
    "sample_steps": 2000,
    "sigma1_pos": 0.0005,
    "t_min": 0.0001,
    "w_edge": 10,
    "error_warmup_edge": 2
  },
  "dataset": {
    "name": "drugs",
    "smiles_file": "./data/drugs/smiles.pkl",
    "train_data": "./data/drugs/train_data.pkl",
    "valid_data": "./data/drugs/val_data.pkl",
    "batch_size": 8,
    "num_workers": 0,
    "remove_h": false
  }
}