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 constrained by compatibility, parameter dependencies, and evidence requirements. We present Agentic-MatriBO, a capability-compiled agentic Bayesian optimization (BO) framework that represents BO components and selection conditions as composable capabilities. A language policy proposes BO recipes and candidate plans; a compiler checks proposals against the registered capability catalog...
| Authors | Yu Zeng, Yuchuan Chen, Ziyue Zhang et al. |
|---|---|
| Primary category | cs.LG |
| Published | 13 October 2026 |
| Last updated at source | 13 October 2026 |
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