SMDD-Bench tests whether LLM agents can budget through real small-molecule design
niloofar_mire · x · 2026-07-23
Carnegie Mellon researchers say their AI-for-science work, including SMDD-Bench, is one of three projects selected for U.S. Department of Energy Genesis Mission awards.
The referenced benchmark, SMDD-Bench, evaluates long-horizon agentic small-molecule design. It includes 502 guaranteed-solvable tasks across five real drug-design workflows — pharmacophore identification, scaffold hopping, lead optimization, fragment assembly, and interaction point discovery — and gives agents a Python sandbox plus strict limits on Boltz2 and ADMET-AI calls. The goal is to test whether frontier LLM agents can plan and budget through multi-turn medicinal chemistry tasks instead of handling toy single-step prompts.
Related event: CMU Receives Three DOE Awards for AI-Driven Molecular Design(2 posts)→
More from Companies & People
- X drama: Anthropic researchers accused of spying on academic customers and racing them to results — basedjensen · 2026-09-11
- Investor argues Palantir-Nvidia partnership should slash Anthropic's IPO valuation — pdamodaran · 2026-09-11
- PyTorch Day Korea 2026 launches first offline conf, CFP closes Sept 13 — PyTorch · 2026-09-11
- Class action accuses Anthropic of overselling Claude subscriptions with deceptive usage multipliers — The Decoder · 2026-09-11
- AI post-training and evals jobs pay up to $850K, with median offers at $210K–$325K — FinanceYF5 · 2026-09-11
- 89% of firms use AI, only 6% see significant ROI — the busywork illusion — mikeflache · 2026-09-11