4 papers
ARIA: A Causal-Aware Framework for Rescuing LLM Reasoning in Trustworthy Materials Discovery
Yi Cao, Liaoyaqi Wang, Jieneng Chen +3
Generative models have revolutionized the process of materials discovery, yet they often fail to satisfy underlying physical causality. Through an analysis of Large Language Models…
Can Coding Agents Reproduce Findings in Computational Materials Science?
Ziyang Huang, Yi Cao, Ali K. Shargh +15
Large language models are increasingly deployed as autonomous coding agents and have achieved remarkably strong performance on software engineering benchmarks. However, it is uncle…
Migration as a Probe: A Generalizable Benchmark Framework for Specialist vs. Generalist Machine-Learned Force Fields
Yi Cao, Paulette Clancy
Machine-learned force fields (MLFFs), especially pre-trained foundation models, are transforming computational materials science by enabling ab initio-level accuracy at molecular d…
Low-energy pathways lead to self-healing defects in CsPbBr
Kumar Miskin, Yi Cao, Madaline Marland +5
Self-regulation of free charge carriers in perovskites via Schottky defect formation has been posited as the origin of the well-known defect tolerance of metal halide perovskite ma…