Hugging Face's logo

maltefranke
/
morph

PyTorch
chemistry
molecular-generation
scaffold-decoration
flow-matching
qm9
geom-drugs
chembl3d
crossdocked
structure-based-drug-design
3d
Model card Files
xet
 Community
morph
File size: 2,108 Bytes
7611e15
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
{
  "model": "chembl3d-implicit-h",
  "source_snapshot": "chembl3d_implicit_20260928_v2",
  "published_completed_epochs": [
    100,
    200,
    300
  ],
  "original_resume_completed_epoch": null,
  "original_validation_every_epochs": 1,
  "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": 241231,
  "sha256": "7add66a5db756b459e15c6c9d0bf75bf6110d007c17f2cc30fbcde4c58ef9695",
  "directory": "chembl3d-implicit-h",
  "model_folder": "chembl3d/implicit_h",
  "source_release": {
    "repo_id": "maltefranke/morph",
    "revision": "d0332f1c022345956470bb948ada79e5702ed8dc",
    "filename": "reproduction/chembl3d-implicit-h.tar.gz"
  },
  "checkpoint_release": {
    "repo_id": "maltefranke/morph",
    "subfolder": "chembl3d/implicit_h",
    "revision": "ab9bea92f499f03450ebc99459fce04461504a41",
    "epochs": [
      100,
      200,
      300
    ]
  },
  "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"
  }
}