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Haocheng1
/
CrystAF
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Reinforcement Learning
PyTorch
chemistry
materials-science
crystal-structure-prediction
organic-crystals
flow-matching
flow-map
distillation
machine-learned-potential
stereochemistry
License:
cc-by-nc-4.0
Model card
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CrystAF
6.7 GB
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15 commits
Haocheng1
Model card: lead with the UMA physical reward (93.01/93.48 across seeds at NFE 32, 94.05 at 50), add the full NFE grid, the corrector chain on the UMA weights, the scale-up negative result, and a warning against cross-protocol comparison
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initial commit
11 days ago
README.md
9.94 kB
Model card: lead with the UMA physical reward (93.01/93.48 across seeds at NFE 32, 94.05 at 50), add the full NFE grid, the corrector chain on the UMA weights, the scale-up negative result, and a warning against cross-protocol comparison
1 day ago
clari-l-uma-nft-epoch1.pt
694 MB
xet
Clari-L after UMA-guided NFT (PB 86.88 -> 91.37 at 1000 families)
1 day ago
clari-m-uma-nft-epoch1.pt
353 MB
xet
Clari-M after UMA-guided NFT (PB 88.43 -> 91.61 at 1000 families)
1 day ago
crystaf-cont3-step2000.pt
724 MB
xet
Upload crystaf-cont3-step2000.pt with huggingface_hub
11 days ago
crystaf-nft-mfpure-epoch12.pt
751 MB
xet
CrystAF-NFT (MeanFlowNFT mfpure) epoch 12 report weights
3 days ago
crystaf-nft-seed2-epoch12.pt
751 MB
xet
Second seed of the same recipe (reproducibility check)
3 days ago
crystaf-uma-rl-grid32-epoch12.pt
751 MB
xet
CrystAF after UMA-reward RL rolling out on the NFE=32 grid, epoch 12 (best packing: vol 1.81, PDD 10.14)
1 day ago
crystaf-uma-rl-scaleup-epoch4.pt
751 MB
xet
CrystAF after the scaled-up UMA-reward RL (240 families/epoch, group 150), epoch 4 -- the peak of that run, PB 93.29 at NFE=32; a negative result, it matches the 80-family recipe after the same number of updates
1 day ago
crystaf-uma-rl-seed2029-epoch6.pt
751 MB
xet
CrystAF after UMA-reward RL, seed 2029 epoch 6 (PB 93.48 at NFE=32)
1 day ago
crystaf-uma-rl-seed929-epoch6.pt
751 MB
xet
CrystAF after UMA-reward RL, seed 929 epoch 6 (PB 93.01, clash 7.98)
1 day ago
molcrystalflow-uma-nft-phaseB-epoch12.pt
73.8 MB
xet
MolCrystalFlow after UMA-guided NFT (lattice-volume RMAD 3.88 -> 3.16)
1 day ago
teacher-rank800-pbnft-epoch1.pt
353 MB
xet
Upload teacher-rank800-pbnft-epoch1.pt with huggingface_hub
11 days ago