MolCurator: an open-source AI agent that builds molecule benchmark sets from a single seed molecule
BenBlaiszik · x · 2026-10-23
At OSI Hackathon, nishimaru30 released MolCurator (github.com/varunrishi/molcurator, Apache-2.0), an AI agent that takes one seed molecule with a desired property and curates a whole family of molecules sharing that property as a benchmark set.
The repo includes property-validation research (with local xtb validation reports), a demo, notebooks, and tests — a concrete example of agents applied to molecular screening and benchmark curation.
More from Research
- Kimi bets RL on a 3T base: trajectory volume beats model capacity, DeepSeek disagrees — teortaxesTex · 2026-10-23
- OSI Hackathon winner Consilith: an open multiplayer studio where researchers and their AI agents collaborate on science — BenBlaiszik · 2026-10-23
- LLMs Chime In at the Wrong Moment 46.4% of the Time, Study Quantifies Agent Overeagerness — liweijianglw · 2026-10-23
- Arc Institute uses genome language models and AI agents to mine the genome's dark matter for functional RNAs — Afinetheorem · 2026-10-23
- Perceptic's science harness beats base model scores by up to 11.8 points on bio benchmarks — nathanbenaich · 2026-10-23
- Why 'Omega' muddies causal ordering in decision problems, and how to fix it — jessi_cata · 2026-10-23