chembl3d/explicit_h/validation.json

{
  "variant": "explicit_h",
  "dataset_access": false,
  "checkpoints": [
    {
      "filename": "epoch_200.ckpt",
      "completed_epochs": 200,
      "global_step": 460600,
      "strict_load": true,
      "finite_current_and_ema_forward": true
    },
    {
      "filename": "epoch_300.ckpt",
      "completed_epochs": 300,
      "global_step": 690900,
      "strict_load": true,
      "finite_current_and_ema_forward": true
    },
    {
      "filename": "epoch_400.ckpt",
      "completed_epochs": 400,
      "global_step": 921200,
      "strict_load": true,
      "finite_current_and_ema_forward": true
    }
  ],
  "sampling_smoke_test": {
    "variant": "explicit_h",
    "completed_epochs": 400,
    "seed": 42,
    "integration_steps": 100,
    "weights": "EMA",
    "coordinate_units": "angstrom",
    "num_attempted": 1,
    "num_valid": 1,
    "samples": [
      {
        "index": 0,
        "valid": true,
        "smiles": "[H]c1nc2c([H])c([H])c(C([H])([H])N([H])c3c([H])c([H])c(OC([H])([H])[H])c([H])c3[H])c([H])c2o1",
        "represented_atoms": 33
      }
    ]
  }
}