4 papers · 1 filter
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…
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…
Enhancing Carrier Mobility by Remote Phonons
Chenmu Zhang, Yuanyue Liu
Remote phonons from dielectrics are generally believed to degrade carrier mobility in adjacent semiconductors through Fröhlich scattering of polar-optical phonons (POPs). Here, we…
Two-dimensional Semiconductor Computational Carrier Mobility Genome
Chenmu Zhang, Yuanyue Liu
Two-dimensional (2D) crystalline semiconductors hold promise for next-generation electronic devices due to its atomical thickness and consequent properties. Despite years of search…