Add ChEMBL3D explicit-H epochs 200/300/400 and implicit-H epochs 100/200/300 with inference bundles
ab9bea9 verified | { | |
| "variant": "implicit_h", | |
| "dataset_access": false, | |
| "checkpoints": [ | |
| { | |
| "filename": "epoch_100.ckpt", | |
| "completed_epochs": 100, | |
| "global_step": 230300, | |
| "strict_load": true, | |
| "finite_current_and_ema_forward": true | |
| }, | |
| { | |
| "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 | |
| } | |
| ], | |
| "sampling_smoke_test": { | |
| "variant": "implicit_h", | |
| "completed_epochs": 300, | |
| "seed": 42, | |
| "integration_steps": 100, | |
| "weights": "EMA", | |
| "coordinate_units": "angstrom", | |
| "num_attempted": 1, | |
| "num_valid": 1, | |
| "samples": [ | |
| { | |
| "index": 0, | |
| "valid": true, | |
| "smiles": "COc1cc(-c2c(C(=O)O)ccc3nc(N4C(=O)COC4=O)oc23)cc(OC)c1OC", | |
| "represented_atoms": 31 | |
| } | |
| ] | |
| } | |
| } | |