Agentic-MatriBO: Capability-Compiled Agentic Bayesian Optimization for Materials and Chemical Design
Materials and chemical optimization must choose the next synthesis, characterization, or high-fidelity simulation from sequential observations under a limited budget. Large language models can use task knowledge to propose adjustments, but composing surrogates, acquisition functions, and search strategies is constraine...
Yu Zeng, Yu-Chuan Chen, Zi-Yu Zhang et al.
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