Chenmu Zhang

Optimizing Expert-Designed Crystal Graph Networks for Band-Gap Prediction with an Autonomous LLM Research Loop

Chenmu Zhang, Boris I. Yakobson

Predicting a material's properties from its structure is a central, fast-advancing problem in computational materials science. A decade of work has produced standard public benchmarks and many published machine-learning models for the task (Dunn et al., 2020). The task's fixed me…Read more