Add ChEMBL3D explicit-H epochs 200/300/400 and implicit-H epochs 100/200/300 with inference bundles
ab9bea9 verified | { | |
| "dataset": "ChEMBL3D", | |
| "variant": "explicit_h", | |
| "includes_explicit_hydrogens": true, | |
| "source_max_total_atoms_including_h": 100, | |
| "training_run": "chembl3d-max100-2x4090-15313268", | |
| "source_snapshot": "chembl3d_recovery_20260927_v2", | |
| "checkpoint_format": "Original Lightning checkpoint, current + EMA + optimizer state", | |
| "epoch_numbering": "Completed epochs (one-based); original checkpoint epoch is zero-based", | |
| "split_molecules": { | |
| "train": 1474008, | |
| "val": 184295, | |
| "test": 184242 | |
| }, | |
| "checkpoints": [ | |
| { | |
| "filename": "epoch_200.ckpt", | |
| "original_filename": "epoch=199-step=460600.ckpt", | |
| "completed_epochs": 200, | |
| "checkpoint_epoch_index": 199, | |
| "bytes": 509357065, | |
| "sha256": "087f67faf38847d34780d061b0d192e61f8b4365d50cab6c32e0cc7dc5368743", | |
| "global_step": 460600 | |
| }, | |
| { | |
| "filename": "epoch_300.ckpt", | |
| "original_filename": "epoch=299-step=690900.ckpt", | |
| "completed_epochs": 300, | |
| "checkpoint_epoch_index": 299, | |
| "bytes": 509357129, | |
| "sha256": "ad7b4535cf8d40ead915c59e525fbe3ec555e6f03885b78ed54c45497793f32b", | |
| "global_step": 690900 | |
| }, | |
| { | |
| "filename": "epoch_400.ckpt", | |
| "original_filename": "epoch=399-step=921200.ckpt", | |
| "completed_epochs": 400, | |
| "checkpoint_epoch_index": 399, | |
| "bytes": 509357129, | |
| "sha256": "efb5c2f85972df19eca85d2d69cb56f6f52453d91ee26293b3e68b299e2bac8f", | |
| "global_step": 921200 | |
| } | |
| ], | |
| "coordinate_std_angstrom": 2.707319498062134, | |
| "atom_tokens": [ | |
| "B", | |
| "Br", | |
| "C", | |
| "Cl", | |
| "F", | |
| "H", | |
| "I", | |
| "N", | |
| "O", | |
| "P", | |
| "S", | |
| "Se", | |
| "Si" | |
| ], | |
| "edge_tokens": [ | |
| "<NO_BOND>", | |
| "1", | |
| "2", | |
| "3" | |
| ], | |
| "charge_tokens": [ | |
| "-1", | |
| "0", | |
| "1" | |
| ] | |
| } | |