SMDD-Bench C

AI benchmark · Biomedicine

Publisher
Paper Arxiv
Domains
Biomedicine
Tier
C why
Snapshot

What is SMDD-Bench?

LLM agents have incredible potential for scientific discovery applications. However, the performance of LLM agents on real-world, small molecule drug design (SMDD) tasks across diverse chemistries and targets is unclear. Current evaluation methods are either ad hoc, too simple for real-world discovery, limited in scale, or restricted to single-turn question answering. In effort to standardize the evaluation of LLM agents on small molecule design, we introduce SMDD-Bench, a challenging, multi-turn, long-horizon agentic benchmark consisting of 502 guaranteed-solvable task instances spanning 5 task types: 2D Pharmacophore Identification, Interaction Point Discovery, Scaffold Hopping, Lead Optimization, and Fragment Assembly. SMDD-Bench tasks span a wide region of chemical space and involve 102 unique protein targets. Completely solving the benchmark would require having strong chemical and biological reasoning and 3D intuition, understanding specialized tool use, and displaying planning expertise over a limited number of oracle calls. We benchmark 7 frontier open and closed source LLMs and find even the most performant LLM, GPT5.4, solves only 40.2\% of tasks. We hope SMDD-Bench provides a standardized testbed to invigorate the field towards training and evaluating LLM agents for fully autonomous computational drug design. We host a public leaderboard at smddbench.com .

Tier C

C

Niche: a handful of models scored, or built by an RL vendor.

How much stands behind a tier: usage, who backs it, a confirmed line from its own site or paper, and a clear read on X. High with three of the four, medium with two, low otherwise.

  • 7 models scored
  • in curated RL directories (1 pt)
How we got to tier C
  1. Adoption: 7 models scored. Tier C.
  2. Not yet read on X.
  3. In curated RL directories: 1 point, a floor of none.
  4. Not yet confirmed by a line from its own site or paper.

A clear view on X moves a tier one step up or down; most entries don't move. How tiers work.

Not on the map yet: no line from its own site or paper places it in a domain.

More Biomedicine AI benchmarks

Next: browse all benchmarks. Entry from the RL Research daily scrape of public sources, 2026-10-11 snapshot.