2 papers
cs.LG2026
Designing a Robust LLM-Based Evaluation System for Agentic AI in Drug Discovery Through Human Alignment
Emma Granqvist, Rocío Mercado, Samuel Genheden
Agentic large language model (LLM) systems are reshaping scientific workflows in chemistry and drug discovery, but evaluating their open-ended, tool-augmented outputs remains a fun…
cs.LG2026
Bridging Chemists and AI: An Expert-Augmented Framework for Interpretable Route Evaluation
Yujia Guo, Mikhail Kabeshov, Tat Hong Duong Le +6
Selecting efficient multi-step synthetic routes is a central challenge in organic synthesis, particularly in medicinal and process chemistry, where route choice directly impacts fe…