Autonomous molecular discovery
Automating AI R&D for Molecular Discovery
November 2026
Locus extends autonomous AI R&D to molecular property prediction, small-molecule potency prediction, and antibody design. It develops custom predictors from scratch, adapts scientific foundation models with limited data, and improves generation and selection workflows through iterative experimentation.
Selected results
- Scales synthetic training data to nearly 1 million molecules, meeting the molecular prediction task’s held-out test target
- 0.622 mean test Spearman correlation across six Boltz-2 adaptation targets
- Matches the full ESMFold2 candidate pool’s best score using 16.7% of the candidate budget, measured by an in silico binding proxy; wet-lab validation remains necessary