Accelerating material discovery with a threshold-driven hybrid acquisition policy-based Bayesian optimization

Abstract

Advancements in materials play a crucial role in technological progress. However, the process of discovering and developing materials with desired properties is often impeded by substantial experimental costs, extensive resource utilization, and lengthy development periods. To address these challenges, modern approaches often employ machine learning (ML) techniques such as Bayesian Optimization (BO), which streamline the search for optimal materials by iteratively selecting experiments that are most likely to yield beneficial results. However, traditional BO methods, while beneficial, often struggle with balancing the trade-off between exploration and exploitation, leading to sub-optimal performance in accelerated material discovery processes. This paper introduces a novel Threshold-Driven UCB-EI Bayesian Optimization (TDUE-BO) method, which dynamically integrates the strengths of Upper Confidence Bound (UCB) and Expected Improvement (EI) acquisition functions to optimize the material discovery process. Unlike the classical BO, our method focuses on efficiently navigating the high-dimensional material design space (MDS). TDUE-BO begins with an exploration-focused UCB approach, ensuring a comprehensive initial sweep of the MDS. As the model gains confidence, indicated by reduced uncertainty, it transitions to the more exploitative EI method, focusing on promising areas identified earlier. The UCB-to-EI switching policy, which is steered by ongoing monitoring of model uncertainty at each stage of sequential sampling, enables more efficient navigation through the MDS while guaranteeing quicker convergence. The effectiveness of TDUE-BO is demonstrated through its application on three different material science datasets, showing significantly better approximation and optimization performance over traditional EI and UCB-based BO methods in terms of the RMSE scores and convergence efficiency, respectively.