MoLRSI: recursive self-improving AI agent beats expert-led workflows in molecular discovery
Yikun Zhang · hf · 2026-11-04
Researchers from MIT and collaborators introduce MoLRSI, a recursive self-improving AI agent for molecular discovery.
- Mechanism: systematically optimizes molecular design workflows and model architectures, with persistent cross-task memory; workflow performance, refinement outcomes and execution feedback guide subsequent searches, improving both workflows and the strategy for developing them
- Results: in antibiotic and peptide binder discovery—tasks requiring balancing competing properties—MoLRSI achieves higher experimental hit rates than expert-led methods
Notable author lineup including James J. Collins; a representative step for self-improving AI agents in science.
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