shiyiwangML commited on
Commit
5c1df5e
Β·
verified Β·
1 Parent(s): 82bdd96

Group checkpoints by experiment family (qm9/, geom/, dna/), name folders by role, drop the diagonal-only QM9 student

Browse files
Files changed (45) hide show
  1. README.md +16 -5
  2. checkpoints/dna/{base β†’ base_model}/L100/args.json +0 -0
  3. checkpoints/dna/{base β†’ base_model}/L100/best.pt +0 -0
  4. checkpoints/dna/{base β†’ base_model}/L200/args.json +0 -0
  5. checkpoints/dna/{base β†’ base_model}/L200/best.pt +0 -0
  6. checkpoints/dna/{base β†’ base_model}/L400/args.json +0 -0
  7. checkpoints/dna/{base β†’ base_model}/L400/best.pt +0 -0
  8. checkpoints/dna/{base β†’ base_model}/L50/args.json +0 -0
  9. checkpoints/dna/{base β†’ base_model}/L50/best.pt +0 -0
  10. checkpoints/dna/{c0 β†’ c0_regressors}/guide/best_state.pt +0 -0
  11. checkpoints/dna/{c0 β†’ c0_regressors}/guide/history.csv +0 -0
  12. checkpoints/dna/{c0 β†’ c0_regressors}/guide/metadata.json +0 -0
  13. checkpoints/dna/{c0 β†’ c0_regressors}/oracle/best_state.pt +0 -0
  14. checkpoints/dna/{c0 β†’ c0_regressors}/oracle/history.csv +0 -0
  15. checkpoints/dna/{c0 β†’ c0_regressors}/oracle/metadata.json +0 -0
  16. checkpoints/dna/{dmfm β†’ dmfm_student}/L100/args.json +0 -0
  17. checkpoints/dna/{dmfm β†’ dmfm_student}/L100/epoch=80-step=39000.ckpt +0 -0
  18. checkpoints/dna/{dmfm β†’ dmfm_student}/L200/args.json +0 -0
  19. checkpoints/dna/{dmfm β†’ dmfm_student}/L200/epoch=51-step=45000.ckpt +0 -0
  20. checkpoints/dna/{dmfm β†’ dmfm_student}/L400/args.json +0 -0
  21. checkpoints/dna/{dmfm β†’ dmfm_student}/L400/epoch=33-step=45750-v1.ckpt +0 -0
  22. checkpoints/dna/{dmfm β†’ dmfm_student}/L50/args.json +0 -0
  23. checkpoints/dna/{dmfm β†’ dmfm_student}/L50/epoch=95-step=49000.ckpt +0 -0
  24. checkpoints/dna/{dmfm_4step β†’ dmfm_student_4step}/L100/args.json +0 -0
  25. checkpoints/dna/{dmfm_4step β†’ dmfm_student_4step}/L100/epoch=306-step=149000.ckpt +0 -0
  26. checkpoints/dna/{dmfm_4step β†’ dmfm_student_4step}/L200/args.json +0 -0
  27. checkpoints/dna/{dmfm_4step β†’ dmfm_student_4step}/L200/epoch=39-step=34000.ckpt +0 -0
  28. checkpoints/dna/{dmfm_4step β†’ dmfm_student_4step}/L400/args.json +0 -0
  29. checkpoints/dna/{dmfm_4step β†’ dmfm_student_4step}/L400/epoch=96-step=129000.ckpt +0 -0
  30. checkpoints/dna/{dmfm_4step β†’ dmfm_student_4step}/L50/args.json +0 -0
  31. checkpoints/dna/{dmfm_4step β†’ dmfm_student_4step}/L50/epoch=29-step=15000.ckpt +0 -0
  32. checkpoints/dna/{dmfm_lineage/L400_diagonal β†’ dmfm_student_L400_parent}/args.json +0 -0
  33. checkpoints/dna/{dmfm_lineage/L400_diagonal β†’ dmfm_student_L400_parent}/epoch=33-step=45000.ckpt +0 -0
  34. checkpoints/geom/{teacher β†’ base_model}/epoch=38-step=89310.ckpt +0 -0
  35. checkpoints/geom/{teacher β†’ base_model}/hydra/config.yaml +0 -0
  36. checkpoints/geom/{teacher β†’ base_model}/hydra/hydra.yaml +0 -0
  37. checkpoints/geom/{teacher β†’ base_model}/hydra/overrides.yaml +0 -0
  38. checkpoints/geom/{structure_head β†’ fingerprint_head}/best.pth +0 -0
  39. checkpoints/geom/{structure_head β†’ fingerprint_head}/best.txt +0 -0
  40. checkpoints/geom/{structure_head β†’ fingerprint_head}/train_args.json +0 -0
  41. checkpoints/mfm_student/student_step_1000.pt +0 -3
  42. checkpoints/{base_flow β†’ qm9/base_model}/model_step_100000.pt +0 -0
  43. checkpoints/{mfm_student_ce_esd β†’ qm9/mfm_student_ce_esd}/student_step_100000.pt +0 -0
  44. checkpoints/{regressors β†’ qm9/property_regressors}/guide_clf_ckpt.zip +0 -0
  45. checkpoints/{regressors β†’ qm9/property_regressors}/oracle_clf_ckpt.zip +0 -0
README.md CHANGED
@@ -28,13 +28,24 @@ python scripts/download_artifacts.py --only geom # or one family: qm9, dna, g
28
 
29
  ## Contents
30
 
 
 
31
  | path | what | size |
32
  |---|---|---|
33
- | `checkpoints/base_flow/` | QM9 base flow model (TABASCO discrete-flow-matching transformer) | 4 MB |
34
- | `checkpoints/mfm_student/`, `checkpoints/mfm_student_ce_esd/` | QM9 multiMFM students (the CE/ESD student is the one behind the QM9 table) | 2 MB |
35
- | `checkpoints/regressors/` | TFG-Flow QM9 property regressors: guide (steering) and oracle (scoring) | 41 MB |
36
- | `checkpoints/geom/` | GEOM-Drugs base model, multiMFM student and FP2 fingerprint guide head | 422 MB |
37
- | `checkpoints/dna/` | DNA base DFM denoisers and dMFM students (L = 50, 100, 200, 400), C0 guide and oracle | 499 MB |
 
 
 
 
 
 
 
 
 
38
  | `data/dna/` | loop-seq yeast cyclizability windows with parent-disjoint splits | 385 MB |
39
  | `data/geom/geom_fp/` | FP2 fingerprints of the GEOM-Drugs val split (fingerprint-steering targets) | 173 MB |
40
 
 
28
 
29
  ## Contents
30
 
31
+ One folder of checkpoints per experiment family, with the same role names in each:
32
+
33
  | path | what | size |
34
  |---|---|---|
35
+ | **`checkpoints/qm9/`** | **QM9 property steering** | **47 MB** |
36
+ | ` base_model/` | base flow model (TABASCO discrete-flow-matching transformer) | 4 MB |
37
+ | ` mfm_student_ce_esd/` | multiMFM student: cross-entropy atom loss + ESD consistency; sampled with 4 flow-map jumps | 1.5 MB |
38
+ | ` property_regressors/` | TFG-Flow property regressors: guide (steering) and oracle (scoring only) | 41 MB |
39
+ | **`checkpoints/geom/`** | **GEOM-Drugs structural-fingerprint steering** | **422 MB** |
40
+ | ` base_model/` | base flow model (Lightning checkpoint, EMA weights) and its Hydra config | 297 MB |
41
+ | ` mfm_student/` | multiMFM student | 121 MB |
42
+ | ` fingerprint_head/` | FP2 fingerprint guide head (TFG-Flow EGNN architecture), the steering reward | 4 MB |
43
+ | **`checkpoints/dna/`** | **DNA cyclizability steering**, sequence lengths L = 50, 100, 200, 400 | **499 MB** |
44
+ | ` base_model/L*/` | base discrete-flow-matching denoisers | 140 MB |
45
+ | ` dmfm_student/L*/` | dMFM students (diagonal + ESD), used as one-step posterior maps | 159 MB |
46
+ | ` dmfm_student_4step/L*/` | dMFM students specialised for 4-step composition | 159 MB |
47
+ | ` dmfm_student_L400_parent/` | the L400 student before its diagonal-only finetune | 40 MB |
48
+ | ` c0_regressors/{guide,oracle}/` | cyclizability (C0) regressors, trained on disjoint parent halves | 1 MB |
49
  | `data/dna/` | loop-seq yeast cyclizability windows with parent-disjoint splits | 385 MB |
50
  | `data/geom/geom_fp/` | FP2 fingerprints of the GEOM-Drugs val split (fingerprint-steering targets) | 173 MB |
51
 
checkpoints/dna/{base β†’ base_model}/L100/args.json RENAMED
File without changes
checkpoints/dna/{base β†’ base_model}/L100/best.pt RENAMED
File without changes
checkpoints/dna/{base β†’ base_model}/L200/args.json RENAMED
File without changes
checkpoints/dna/{base β†’ base_model}/L200/best.pt RENAMED
File without changes
checkpoints/dna/{base β†’ base_model}/L400/args.json RENAMED
File without changes
checkpoints/dna/{base β†’ base_model}/L400/best.pt RENAMED
File without changes
checkpoints/dna/{base β†’ base_model}/L50/args.json RENAMED
File without changes
checkpoints/dna/{base β†’ base_model}/L50/best.pt RENAMED
File without changes
checkpoints/dna/{c0 β†’ c0_regressors}/guide/best_state.pt RENAMED
File without changes
checkpoints/dna/{c0 β†’ c0_regressors}/guide/history.csv RENAMED
File without changes
checkpoints/dna/{c0 β†’ c0_regressors}/guide/metadata.json RENAMED
File without changes
checkpoints/dna/{c0 β†’ c0_regressors}/oracle/best_state.pt RENAMED
File without changes
checkpoints/dna/{c0 β†’ c0_regressors}/oracle/history.csv RENAMED
File without changes
checkpoints/dna/{c0 β†’ c0_regressors}/oracle/metadata.json RENAMED
File without changes
checkpoints/dna/{dmfm β†’ dmfm_student}/L100/args.json RENAMED
File without changes
checkpoints/dna/{dmfm β†’ dmfm_student}/L100/epoch=80-step=39000.ckpt RENAMED
File without changes
checkpoints/dna/{dmfm β†’ dmfm_student}/L200/args.json RENAMED
File without changes
checkpoints/dna/{dmfm β†’ dmfm_student}/L200/epoch=51-step=45000.ckpt RENAMED
File without changes
checkpoints/dna/{dmfm β†’ dmfm_student}/L400/args.json RENAMED
File without changes
checkpoints/dna/{dmfm β†’ dmfm_student}/L400/epoch=33-step=45750-v1.ckpt RENAMED
File without changes
checkpoints/dna/{dmfm β†’ dmfm_student}/L50/args.json RENAMED
File without changes
checkpoints/dna/{dmfm β†’ dmfm_student}/L50/epoch=95-step=49000.ckpt RENAMED
File without changes
checkpoints/dna/{dmfm_4step β†’ dmfm_student_4step}/L100/args.json RENAMED
File without changes
checkpoints/dna/{dmfm_4step β†’ dmfm_student_4step}/L100/epoch=306-step=149000.ckpt RENAMED
File without changes
checkpoints/dna/{dmfm_4step β†’ dmfm_student_4step}/L200/args.json RENAMED
File without changes
checkpoints/dna/{dmfm_4step β†’ dmfm_student_4step}/L200/epoch=39-step=34000.ckpt RENAMED
File without changes
checkpoints/dna/{dmfm_4step β†’ dmfm_student_4step}/L400/args.json RENAMED
File without changes
checkpoints/dna/{dmfm_4step β†’ dmfm_student_4step}/L400/epoch=96-step=129000.ckpt RENAMED
File without changes
checkpoints/dna/{dmfm_4step β†’ dmfm_student_4step}/L50/args.json RENAMED
File without changes
checkpoints/dna/{dmfm_4step β†’ dmfm_student_4step}/L50/epoch=29-step=15000.ckpt RENAMED
File without changes
checkpoints/dna/{dmfm_lineage/L400_diagonal β†’ dmfm_student_L400_parent}/args.json RENAMED
File without changes
checkpoints/dna/{dmfm_lineage/L400_diagonal β†’ dmfm_student_L400_parent}/epoch=33-step=45000.ckpt RENAMED
File without changes
checkpoints/geom/{teacher β†’ base_model}/epoch=38-step=89310.ckpt RENAMED
File without changes
checkpoints/geom/{teacher β†’ base_model}/hydra/config.yaml RENAMED
File without changes
checkpoints/geom/{teacher β†’ base_model}/hydra/hydra.yaml RENAMED
File without changes
checkpoints/geom/{teacher β†’ base_model}/hydra/overrides.yaml RENAMED
File without changes
checkpoints/geom/{structure_head β†’ fingerprint_head}/best.pth RENAMED
File without changes
checkpoints/geom/{structure_head β†’ fingerprint_head}/best.txt RENAMED
File without changes
checkpoints/geom/{structure_head β†’ fingerprint_head}/train_args.json RENAMED
File without changes
checkpoints/mfm_student/student_step_1000.pt DELETED
@@ -1,3 +0,0 @@
1
- version https://git-lfs.github.com/spec/v1
2
- oid sha256:67953452e2a19f3d80d579ddce96ea27dce237a58c2fad9e2b4662ef41bd3cd0
3
- size 1488848
 
 
 
 
checkpoints/{base_flow β†’ qm9/base_model}/model_step_100000.pt RENAMED
File without changes
checkpoints/{mfm_student_ce_esd β†’ qm9/mfm_student_ce_esd}/student_step_100000.pt RENAMED
File without changes
checkpoints/{regressors β†’ qm9/property_regressors}/guide_clf_ckpt.zip RENAMED
File without changes
checkpoints/{regressors β†’ qm9/property_regressors}/oracle_clf_ckpt.zip RENAMED
File without changes