| { |
| "model": "chembl3d-explicit-h", |
| "source_snapshot": "chembl3d_recovery_20260927_v2", |
| "published_completed_epochs": [ |
| 200, |
| 300, |
| 400 |
| ], |
| "original_resume_completed_epoch": 5, |
| "original_validation_every_epochs": 5, |
| "reproduction_validation_every_epochs": 1, |
| "checkpoint_every_epochs": 5, |
| "seed": 42, |
| "devices": 2, |
| "gpu": "NVIDIA GeForce RTX 4090", |
| "batch_per_gpu": 320, |
| "accumulation": 1, |
| "precision": "bf16-mixed", |
| "recipe_changes": [ |
| "Portable data/output paths", |
| "Fresh initialization; no historical resume", |
| "Epoch limit instead of allocation timer", |
| "W&B disabled", |
| "Evaluation every epoch; best and retained checkpoints every 5 epochs (QM9: 25)" |
| ], |
| "environment_note": "Python 3.13.7. Installed package versions captured from the shared training environment on 2026-10-08; not an original per-job environment lock.", |
| "limits": "Data and historical resume checkpoints are not distributed. Same recipe and seed do not imply a bitwise replay across resumes, hardware or software changes.", |
| "archive": "training_bundle.tar.gz", |
| "bytes": 422898, |
| "sha256": "d72608eb7ce5ce3fced959544c7c5a869ff6ae574d2b9e87e2d7aa1ac0ac1f4a", |
| "directory": "chembl3d-explicit-h", |
| "model_folder": "chembl3d/explicit_h", |
| "source_release": { |
| "repo_id": "maltefranke/morph", |
| "revision": "d0332f1c022345956470bb948ada79e5702ed8dc", |
| "filename": "reproduction/chembl3d-explicit-h.tar.gz" |
| }, |
| "checkpoint_release": { |
| "repo_id": "maltefranke/morph", |
| "subfolder": "chembl3d/explicit_h", |
| "revision": "ab9bea92f499f03450ebc99459fce04461504a41", |
| "epochs": [ |
| 200, |
| 300, |
| 400 |
| ] |
| }, |
| "files": { |
| "original_config": "reproduction/original_training_config.yaml", |
| "portable_config": "configs/reproduce.yaml", |
| "original_launcher": "reproduction/original_launcher.sbatch", |
| "environment": "reproduction/environment.sh", |
| "dependencies": "reproduction/requirements-environment.txt", |
| "data_reference": "reproduction/dataset_reference.json", |
| "provenance": "reproduction/provenance.json" |
| } |
| } |
|
|
