Evaluating Autonomous LLM Agents Across Molecular Prediction and Optimization Benchmarks
Khachik Smbatyan, Tsolak Ghukasyan, Garik Petrosyan
This paper evaluates autonomous LLM agents in molecular prediction and optimization benchmarks, showing they can develop methods that match or exceed human-developed approaches in several tasks.
bioRxiv · Oct 8, 2026 · PreprintBioinformatics