Chenmu Zhang
Postdoctoral Researcher, Rice University
Building autonomous agents for computational materials science
I develop LLM-based agents that autonomously write code, run simulations on supercomputers, and analyze results -- exploring how far AI can push the boundaries of computational materials research.
MatClaw uses a code-first architecture with retrieval-augmented generation to achieve ~99% API accuracy across domain libraries, and a four-layer memory system for coherent multi-day workflows.
Previous work: electron transport from first principles
Before turning to AI, I spent years computing how electrons scatter in 2D semiconductors and nanoscale metals -- phonons, surfaces, defects, dielectric environments.
