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Sync DSMBind checkpoints and model card

Browse files
.gitattributes CHANGED
@@ -33,3 +33,6 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
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  *.zip filter=lfs diff=lfs merge=lfs -text
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PDL1.ckpt ADDED
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README.md ADDED
@@ -0,0 +1,32 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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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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+
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+ # DSMBind_modal
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+
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+ Modal-ready checkpoint repository for DSMBind.
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+
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+ ## Credit
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+
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+ This repository redistributes DSMBind checkpoints from the DSMBind project:
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+
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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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+
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+ ## Included checkpoints
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+
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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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+
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+ ## Score semantics
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+
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+ For DSMBind inference, **higher predicted DSMBind score means better predicted binding**.
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