README.md

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title: README
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# HydroSophy

## About

We work on **AI for Science** — mostly molecular modeling, multimodal foundation models, and the benchmarks / datasets / evaluation tools that go with them.

## Projects

### 🧪 ToxiMol  ·  *KDD 2026 Oral*

**Breaking Bad Molecules: Are MLLMs Ready for Structure-Level Molecular Detoxification?**

A benchmark for molecular toxicity repair with MLLMs — 660 toxic molecules, 11 repair tasks, multimodal inputs (SMILES + 2D structures), plus the companion **ToxiEval** evaluation framework.

📊 [Dataset](https://huggingface.co/datasets/HydroSophyTech/ToxiMol-benchmark)  |  📄 [Paper](https://arxiv.org/abs/2506.10912)  |  🔬 [Code](https://github.com/HydroSophy/ToxiMol)

### 🔐 ToxiEval-ZKP  ·  *IFAC BIKA Best Paper Award*

**ToxiEval-ZKP: A Structure-Private Verification Framework for Molecular Toxicity Repair Tasks**

A structure-private, verifiable evaluation framework for molecular toxicity repair built on zero-knowledge proofs.

📄 [Paper](https://arxiv.org/abs/2508.12035)  |  🔬 [Code](https://github.com/HydroSophy/ToxiEval-ZKP) *(coming soon)*

## Contact

- **GitHub:** [@HydroSophy](https://github.com/HydroSophy)
- **Email:** feilin@ieee.org
- **Location:** Macau, China