Add ChEMBL3D explicit-H epochs 200/300/400 and implicit-H epochs 100/200/300 with inference bundles
ab9bea9 verified | { | |
| "dataset": "ChEMBL3D", | |
| "variant": "implicit_h", | |
| "includes_explicit_hydrogens": false, | |
| "source_max_total_atoms_including_h": 100, | |
| "training_run": "chembl3d-implicit-2x4090-15416351", | |
| "source_snapshot": "chembl3d_implicit_20260928_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_100.ckpt", | |
| "original_filename": "epoch=99-step=230300.ckpt", | |
| "completed_epochs": 100, | |
| "checkpoint_epoch_index": 99, | |
| "bytes": 509282633, | |
| "sha256": "df34096b7b25342afb1c429cc6c491a0bc1b121f6735f411cd70acb2ac9b747a", | |
| "global_step": 230300 | |
| }, | |
| { | |
| "filename": "epoch_200.ckpt", | |
| "original_filename": "epoch=199-step=460600.ckpt", | |
| "completed_epochs": 200, | |
| "checkpoint_epoch_index": 199, | |
| "bytes": 509282633, | |
| "sha256": "b5e13c261bff867ecb376df8fe369e85bafb4935ecaa343c5da83f6820458112", | |
| "global_step": 460600 | |
| }, | |
| { | |
| "filename": "epoch_300.ckpt", | |
| "original_filename": "epoch=299-step=690900.ckpt", | |
| "completed_epochs": 300, | |
| "checkpoint_epoch_index": 299, | |
| "bytes": 509282633, | |
| "sha256": "ec003ebc2e6412b3fcfdf05b9de145f411d602974d5f83b08c55e2e74742184e", | |
| "global_step": 690900 | |
| } | |
| ], | |
| "coordinate_std_angstrom": 2.5063276290893555, | |
| "atom_tokens": [ | |
| "B", | |
| "Br", | |
| "C", | |
| "Cl", | |
| "F", | |
| "I", | |
| "N", | |
| "O", | |
| "P", | |
| "S", | |
| "Se", | |
| "Si" | |
| ], | |
| "edge_tokens": [ | |
| "<NO_BOND>", | |
| "1", | |
| "2", | |
| "3" | |
| ], | |
| "charge_tokens": [ | |
| "-1", | |
| "0", | |
| "1" | |
| ] | |
| } | |