自动材料发现中,如何低成本选对优化路径?
Cost-Aware Recovery-Pathway Identification and Bayesian Optimization for Autonomous Materials Discovery

- 分两阶段决策:先选路径,再优化路径内参数,兼顾不同实验成本
- 在仿真测试中表现接近理想情况,避免错误路径的高代价尝试
- 适合需要控制实验成本的自动化材料研发团队
自主实验室虽能自动执行实验,但需决定哪个恢复路径值得优化。本文将此问题建模为带有离散路径识别和连续路径内优化的序列决策问题,考虑异构实验成本。提出Coactive学习方法,结合基于EC2的成本敏感假设检验策略与高斯过程贝叶斯优化。在给定假设下,单次固定预算实验的期望支出被限定为路径识别成本加上路径内优化预算上限。在基于PNNL CICERO选择性沉淀研究结果的合成基准上评估,该方法性能接近已知最优路径的贝叶斯优化参考方案,也优于仅用第一板区分路径的强基线,且无需正确路径的真值标签。在模拟的NdFeB场景中,成功避开初始选择的低效氢氧化物路径,该设计灵感来自CICERO报告的氢氧化物与草酸盐性能差异。还分析了结论对成本模型假设的敏感性。代码与基准数据开源。
原文摘要 · Abstract (English)
Autonomous laboratories automate experimental execution, but a campaign must also decide which recovery pathway merits optimization. We formulate this as a sequential decision problem with a discrete pathway-identification stage and a continuous within-pathway optimization stage under heterogeneous experimental costs. Our implementation, Coactive learning, combines a cost-sensitive Bayesian hypothesis-discrimination policy motivated by EC2 (Golovin et al., 2010) with Gaussian-process Bayesian optimization (Srinivas et al., 2010). Under explicitly stated assumptions, the expected spend of one fixed-budget campaign attempt is bounded by the expected pathway-identification cost plus the capped within-pathway optimization budget. We evaluate the method on synthetic benchmarks constrained by selected results reported for PNNL's CICERO selective-precipitation study (Ritchhart et al., 2026). The method performs comparably to an oracle-pathway Bayesian-optimization reference and to a strong split-plate baseline that discriminates pathways with its first plate, without receiving an oracle label for the correct pathway. It is given a candidate hypothesis space and a diagnostic likelihood model. On an NdFeB-inspired instance, it avoids the simulated penalty of a commit-first baseline that initially selects a plausible but inferior hydroxide pathway. This hypothetical wrong-first-commitment scenario is motivated by the hydroxide-oxalate performance contrast reported by CICERO. We characterize the sensitivity of these conclusions to the assumed cost model. The code and benchmark are open source.
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