120 citations · 283 across the 8 of their papers we have counts for
Showing 2026Show all
2 papers · 1 filter
cond-mat.mtrl-sci2026
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 benchma…
cond-mat.mtrl-sci2026
MatClaw: An Autonomous Code-First LLM Agent for End-to-End Materials Exploration
Chenmu Zhang, Boris I. Yakobson
Existing LLM agents for computational materials science are constrained by pipeline-bounded architectures tied to specific simulation codes and by dependence on manually written to…