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…
cond-mat.mtrl-sci2025
Descriptor and Graph-based Molecular Representations in Prediction of Copolymer Properties Using Machine Learning
Elaheh Kazemi-Khasragh, RocÃo Mercado, Carlos Gonzalez +1
Copolymers are highly versatile materials with a vast range of possible chemical compositions. By using computational methods for property prediction, the design of copolymers can…