README.md

---
license: mit
tags:
  - protein-ligand
  - binding-affinity
  - dsmbind
library_name: pytorch
---

# DSMBind_modal

Modal-ready checkpoint repository for DSMBind.

## Credit

This repository redistributes DSMBind checkpoints from the DSMBind project:

- Jin et al., *DSMBind: SE(3) denoising score matching for unsupervised binding energy prediction and nanobody design*, bioRxiv 2023
- Jin et al., *Unsupervised protein-ligand binding energy prediction with Neural Euler's Rotation Equations*, NeurIPS 2023

## Included checkpoints

- `model.drug.allatom` (protein-ligand all-atom scoring)
- `model.antibody.allatom` (antibody-antigen)
- `model.skempi.allatom` (protein-protein)
- `cross.ckpt`
- `dock.cdr1.ckpt`, `dock.cdr2.ckpt`, `dock.cdr3.ckpt`, `dock.sc.ckpt`
- `PDL1.ckpt`, `aaratio.ckpt`

## Score semantics

For DSMBind inference, **higher predicted DSMBind score means better predicted binding**.