HydroSophyTech/ToxiMol-benchmark
Viewer • Updated • 660 • 225 • 2
HydroSophy
non-profit
AI & ML interests
AI for Science, Molecular Modeling, Large Language Models, Multimodal Learning, Dataset Benchmarking, Drug Design, and Structural Biology.
Recent Activity
View all activity
Organization Card
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.
🔐 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
models 0
None public yet