# Agentic-MatriBO: Capability-Compiled Agentic Bayesian Optimization for Materials and Chemical Design

arXiv: https://arxiv.org/abs/2610.17832 · HTML: https://mlsanity.com/paper/2610.17832/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Placed in Software engineering coding agents, one of 16 directions in LLM agents and tool use.
- Builds on 15 of its 31 references that are in the map.
- First posted on arXiv 13 Oct 2026.

## Placed in

- LLM agents and tool use / [Software engineering coding agents](https://mlsanity.com/agents/software-engineering-coding-agents/)

## Builds on (most cited first, 15 of 15)

- [Scalable Global Optimization via Local Bayesian Optimization](https://mlsanity.com/paper/1910.01739/) (2019)
- [Accounting for Variance in Machine Learning Benchmarks](https://mlsanity.com/paper/2103.03098/) (2021)
- [Show Your Work: Improved Reporting of Experimental Results](https://mlsanity.com/paper/1909.03004/) (2019)
- [Large Language Models to Enhance Bayesian Optimization](https://mlsanity.com/paper/2402.03921/) (2024)
- [HPOBench: A Collection of Reproducible Multi-Fidelity Benchmark Problems for HPO](https://mlsanity.com/paper/2109.06716/) (2021)
- [Benchmarking the Performance of Bayesian Optimization across Multiple Experimental Materials Science Domains](https://mlsanity.com/paper/2106.01309/) (2021)
- [Adaptive Kernel Design for Bayesian Optimization Is a Piece of CAKE with LLMs](https://mlsanity.com/paper/2509.17998/) (2025)
- [Language-Based Bayesian Optimization Research Assistant (BORA)](https://mlsanity.com/paper/2501.16224/) (2025)
- [Large language models as uncertainty-calibrated optimizers for experimental discovery](https://mlsanity.com/paper/2504.06265/) (2025)
- [Adaptive Acquisition Selection for Bayesian Optimization with Large Language Models](https://mlsanity.com/paper/2602.07904/) (2026)
- [On the role of Model Uncertainties in Bayesian Optimization](https://mlsanity.com/paper/2301.05983/) (2023)
- [Unleashing LLMs in Bayesian Optimization: Preference-Guided Framework for Scientific Discovery](https://mlsanity.com/paper/2605.17976/) (2026)
- [LABO: LLM-Accelerated Bayesian Optimization through Broad Exploration and Selective Experimentation](https://mlsanity.com/paper/2605.22054/) (2026)
- [Agentic Bayesian Optimization through Surrogate-Augmented Autoresearch](https://mlsanity.com/paper/2608.00316/) (2026)
- [DASH: Decoupled Adaptive Surrogate - Acquisition Harness for Automated Bayesian Optimization](https://mlsanity.com/paper/2608.00641/) (2026)

## Abstract (arXiv)

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; and a deterministic execution layer validates and commits candidates. Oracle observations are stored in research memory and inform later rounds. We compare Agentic-MatriBO with eight baselines on four offline finite candidate pools---COF, PCE10, Buchwald--Hartwig (BH), and Suzuki--Miyaura---using five seeds per condition; results are reported descriptively. Across the four tasks, Agentic-MatriBO has the best mean endpoint quality after orienting each objective so that higher is better. On COF, it reaches the tabulated optimum in all five seeds both in the end-to-end comparison and after shared initialization, where it also retains an advantage in cumulative quality. Its normalized area under the best-so-far quality curve during the BO stage (nAUC-BO) is substantially higher on COF, near parity with the best baseline on PCE10 and BH, and lower on Suzuki. COF ablations show that removing the capability compiler or evidence gate coincides with lower cumulative quality and fewer exact-optimum hits. The framework provides an inspectable interface for evidence-conditioned BO adaptation.