Group checkpoints by experiment family (qm9/, geom/, dna/), name folders by role, drop the diagonal-only QM9 student
Browse files- README.md +16 -5
- checkpoints/dna/{base β base_model}/L100/args.json +0 -0
- checkpoints/dna/{base β base_model}/L100/best.pt +0 -0
- checkpoints/dna/{base β base_model}/L200/args.json +0 -0
- checkpoints/dna/{base β base_model}/L200/best.pt +0 -0
- checkpoints/dna/{base β base_model}/L400/args.json +0 -0
- checkpoints/dna/{base β base_model}/L400/best.pt +0 -0
- checkpoints/dna/{base β base_model}/L50/args.json +0 -0
- checkpoints/dna/{base β base_model}/L50/best.pt +0 -0
- checkpoints/dna/{c0 β c0_regressors}/guide/best_state.pt +0 -0
- checkpoints/dna/{c0 β c0_regressors}/guide/history.csv +0 -0
- checkpoints/dna/{c0 β c0_regressors}/guide/metadata.json +0 -0
- checkpoints/dna/{c0 β c0_regressors}/oracle/best_state.pt +0 -0
- checkpoints/dna/{c0 β c0_regressors}/oracle/history.csv +0 -0
- checkpoints/dna/{c0 β c0_regressors}/oracle/metadata.json +0 -0
- checkpoints/dna/{dmfm β dmfm_student}/L100/args.json +0 -0
- checkpoints/dna/{dmfm β dmfm_student}/L100/epoch=80-step=39000.ckpt +0 -0
- checkpoints/dna/{dmfm β dmfm_student}/L200/args.json +0 -0
- checkpoints/dna/{dmfm β dmfm_student}/L200/epoch=51-step=45000.ckpt +0 -0
- checkpoints/dna/{dmfm β dmfm_student}/L400/args.json +0 -0
- checkpoints/dna/{dmfm β dmfm_student}/L400/epoch=33-step=45750-v1.ckpt +0 -0
- checkpoints/dna/{dmfm β dmfm_student}/L50/args.json +0 -0
- checkpoints/dna/{dmfm β dmfm_student}/L50/epoch=95-step=49000.ckpt +0 -0
- checkpoints/dna/{dmfm_4step β dmfm_student_4step}/L100/args.json +0 -0
- checkpoints/dna/{dmfm_4step β dmfm_student_4step}/L100/epoch=306-step=149000.ckpt +0 -0
- checkpoints/dna/{dmfm_4step β dmfm_student_4step}/L200/args.json +0 -0
- checkpoints/dna/{dmfm_4step β dmfm_student_4step}/L200/epoch=39-step=34000.ckpt +0 -0
- checkpoints/dna/{dmfm_4step β dmfm_student_4step}/L400/args.json +0 -0
- checkpoints/dna/{dmfm_4step β dmfm_student_4step}/L400/epoch=96-step=129000.ckpt +0 -0
- checkpoints/dna/{dmfm_4step β dmfm_student_4step}/L50/args.json +0 -0
- checkpoints/dna/{dmfm_4step β dmfm_student_4step}/L50/epoch=29-step=15000.ckpt +0 -0
- checkpoints/dna/{dmfm_lineage/L400_diagonal β dmfm_student_L400_parent}/args.json +0 -0
- checkpoints/dna/{dmfm_lineage/L400_diagonal β dmfm_student_L400_parent}/epoch=33-step=45000.ckpt +0 -0
- checkpoints/geom/{teacher β base_model}/epoch=38-step=89310.ckpt +0 -0
- checkpoints/geom/{teacher β base_model}/hydra/config.yaml +0 -0
- checkpoints/geom/{teacher β base_model}/hydra/hydra.yaml +0 -0
- checkpoints/geom/{teacher β base_model}/hydra/overrides.yaml +0 -0
- checkpoints/geom/{structure_head β fingerprint_head}/best.pth +0 -0
- checkpoints/geom/{structure_head β fingerprint_head}/best.txt +0 -0
- checkpoints/geom/{structure_head β fingerprint_head}/train_args.json +0 -0
- checkpoints/mfm_student/student_step_1000.pt +0 -3
- checkpoints/{base_flow β qm9/base_model}/model_step_100000.pt +0 -0
- checkpoints/{mfm_student_ce_esd β qm9/mfm_student_ce_esd}/student_step_100000.pt +0 -0
- checkpoints/{regressors β qm9/property_regressors}/guide_clf_ckpt.zip +0 -0
- checkpoints/{regressors β qm9/property_regressors}/oracle_clf_ckpt.zip +0 -0
README.md
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## Contents
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| `data/dna/` | loop-seq yeast cyclizability windows with parent-disjoint splits | 385 MB |
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| `data/geom/geom_fp/` | FP2 fingerprints of the GEOM-Drugs val split (fingerprint-steering targets) | 173 MB |
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## Contents
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One folder of checkpoints per experiment family, with the same role names in each:
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| path | what | size |
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| **`checkpoints/qm9/`** | **QM9 property steering** | **47 MB** |
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| ` base_model/` | base flow model (TABASCO discrete-flow-matching transformer) | 4 MB |
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| ` mfm_student_ce_esd/` | multiMFM student: cross-entropy atom loss + ESD consistency; sampled with 4 flow-map jumps | 1.5 MB |
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| ` property_regressors/` | TFG-Flow property regressors: guide (steering) and oracle (scoring only) | 41 MB |
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| **`checkpoints/geom/`** | **GEOM-Drugs structural-fingerprint steering** | **422 MB** |
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| ` base_model/` | base flow model (Lightning checkpoint, EMA weights) and its Hydra config | 297 MB |
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| ` mfm_student/` | multiMFM student | 121 MB |
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| ` fingerprint_head/` | FP2 fingerprint guide head (TFG-Flow EGNN architecture), the steering reward | 4 MB |
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| **`checkpoints/dna/`** | **DNA cyclizability steering**, sequence lengths L = 50, 100, 200, 400 | **499 MB** |
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| ` base_model/L*/` | base discrete-flow-matching denoisers | 140 MB |
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| ` dmfm_student/L*/` | dMFM students (diagonal + ESD), used as one-step posterior maps | 159 MB |
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| ` dmfm_student_4step/L*/` | dMFM students specialised for 4-step composition | 159 MB |
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| ` dmfm_student_L400_parent/` | the L400 student before its diagonal-only finetune | 40 MB |
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| ` c0_regressors/{guide,oracle}/` | cyclizability (C0) regressors, trained on disjoint parent halves | 1 MB |
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| `data/dna/` | loop-seq yeast cyclizability windows with parent-disjoint splits | 385 MB |
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| `data/geom/geom_fp/` | FP2 fingerprints of the GEOM-Drugs val split (fingerprint-steering targets) | 173 MB |
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checkpoints/mfm_student/student_step_1000.pt
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checkpoints/{base_flow β qm9/base_model}/model_step_100000.pt
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checkpoints/{regressors β qm9/property_regressors}/guide_clf_ckpt.zip
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checkpoints/{regressors β qm9/property_regressors}/oracle_clf_ckpt.zip
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