Sync DSMBind checkpoints and model card
Browse files- .gitattributes +3 -0
- PDL1.ckpt +3 -0
- README.md +32 -0
- aaratio.ckpt +3 -0
- cross.ckpt +3 -0
- dock.cdr1.ckpt +3 -0
- dock.cdr2.ckpt +3 -0
- dock.cdr3.ckpt +3 -0
- dock.sc.ckpt +3 -0
- model.antibody.allatom +3 -0
- model.drug.allatom +3 -0
- model.skempi.allatom +3 -0
.gitattributes
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*.zip filter=lfs diff=lfs merge=lfs -text
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*.zst filter=lfs diff=lfs merge=lfs -text
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*tfevents* filter=lfs diff=lfs merge=lfs -text
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*.zip filter=lfs diff=lfs merge=lfs -text
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*.zst filter=lfs diff=lfs merge=lfs -text
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*tfevents* filter=lfs diff=lfs merge=lfs -text
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model.antibody.allatom filter=lfs diff=lfs merge=lfs -text
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model.drug.allatom filter=lfs diff=lfs merge=lfs -text
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model.skempi.allatom filter=lfs diff=lfs merge=lfs -text
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PDL1.ckpt
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version https://git-lfs.github.com/spec/v1
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oid sha256:539d2e7066dc2a212bb7d25a2f5b29b2453d06a92d7fc2eeb6f6ad7b4bc361b5
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README.md
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---
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license: mit
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tags:
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- protein-ligand
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- binding-affinity
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- dsmbind
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library_name: pytorch
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---
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# DSMBind_modal
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Modal-ready checkpoint repository for DSMBind.
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## Credit
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This repository redistributes DSMBind checkpoints from the DSMBind project:
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- Jin et al., *DSMBind: SE(3) denoising score matching for unsupervised binding energy prediction and nanobody design*, bioRxiv 2023
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- Jin et al., *Unsupervised protein-ligand binding energy prediction with Neural Euler's Rotation Equations*, NeurIPS 2023
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## Included checkpoints
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- `model.drug.allatom` (protein-ligand all-atom scoring)
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- `model.antibody.allatom` (antibody-antigen)
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- `model.skempi.allatom` (protein-protein)
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- `cross.ckpt`
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- `dock.cdr1.ckpt`, `dock.cdr2.ckpt`, `dock.cdr3.ckpt`, `dock.sc.ckpt`
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- `PDL1.ckpt`, `aaratio.ckpt`
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## Score semantics
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For DSMBind inference, **higher predicted DSMBind score means better predicted binding**.
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aaratio.ckpt
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version https://git-lfs.github.com/spec/v1
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oid sha256:f6aa97e34fbc26c3462def3d5a9669b163cb4bad84f231cdddd848949d7db2e0
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size 811
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cross.ckpt
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version https://git-lfs.github.com/spec/v1
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size 21288363
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dock.cdr1.ckpt
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version https://git-lfs.github.com/spec/v1
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size 4285354
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dock.cdr2.ckpt
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version https://git-lfs.github.com/spec/v1
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size 4285354
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dock.cdr3.ckpt
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version https://git-lfs.github.com/spec/v1
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size 4285354
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dock.sc.ckpt
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version https://git-lfs.github.com/spec/v1
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size 387380
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model.antibody.allatom
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version https://git-lfs.github.com/spec/v1
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size 21016889
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model.drug.allatom
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version https://git-lfs.github.com/spec/v1
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size 15561814
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model.skempi.allatom
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version https://git-lfs.github.com/spec/v1
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size 19692395
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