README.md

---
title: AbMelt Benchmark
emoji: 🧬
colorFrom: blue
colorTo: purple
sdk: docker
pinned: false
---

# AbMelt Inference Pipeline Benchmark

This Space contains the Docker environment for running AbMelt antibody thermostability predictions with GROMACS and CUDA support.

## Usage

This Space is used as a Docker image for HF Jobs:

```bash
hf jobs run --namespace hugging-science --flavor a100-large \
  hf.co/spaces/hugging-science/abmelt-benchmark \
  bash -c "source /usr/local/gromacs/bin/GMXRC && conda activate abmelt-3-11-env && cd /opt/antibody-developability-abmelt/abmelt_infer_pipeline && python infer.py --h '...' --l '...' --config configs/paper_config.yaml --timing-report timing.json"
```