README.md

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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  |  📄 Paper  |  🔬 Code

🔐 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  |  🔬 Code (coming soon)

Contact

• GitHub: @HydroSophy
• Email: feilin@ieee.org
• Location: Macau, China