3 papers
cond-mat.mtrl-sci2026
Autonomous heterogeneous catalyst discovery with a self-evolving multi-agent digital twin
Zhilong Song, Zongmin Zhang, Lixue Cheng
Theoretical heterogeneous catalysis promises rapid catalyst discovery, yet computational and machine-learning predictions often deviate from experiment and stay confined to narrow…
cond-mat.mtrl-sci2026
AdsMind: A Physics-Grounded Multi-Agent System for Self-Correcting Discovery of Adsorption Configurations on Heterogeneous Catalyst Surfaces
Zongmin Zhang, Yuyang Lou, Bowen Zhang +6
Identifying the lowest-energy surface-adsorbate configuration is critical for modeling heterogeneous catalysis, yet exhaustive exploration with ab initio calculations is computatio…
cond-mat.mtrl-sci2026
From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Aritra Roy, Kevin Shen, Andrew MacBride +350
Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broa…