Bgolearn: a Unified Bayesian Optimization Framework for Accelerating Materials Discovery

TL;DR

Bgolearn is a user-friendly Python framework that applies Bayesian optimization to accelerate materials discovery, reducing experimental efforts by 40-60% while supporting diverse models and workflows.

Contribution

It introduces a comprehensive, accessible Bayesian optimization toolkit tailored for materials science, integrating multiple algorithms, surrogate models, and a GUI for practical use.

Findings

Reduces experiments by 40-60% compared to traditional methods

Demonstrates success in discovering high-performance materials

Supports diverse optimization objectives and models

Abstract

Efficient exploration of vast compositional and processing spaces is essential for accelerated materials discovery. Bayesian optimization (BO) provides a principled strategy for identifying optimal materials with minimal experiments, yet its adoption in materials science is hindered by implementation complexity and limited domain-specific tools. Here, we present Bgolearn, a comprehensive Python framework that makes BO accessible and practical for materials research through an intuitive interface, robust algorithms, and materials-oriented workflows. Bgolearn supports both single-objective and multi-objective Bayesian optimization with multiple acquisition functions (e.g., expected improvement, upper confidence bound, probability of improvement, and expected hypervolume improvement etc.), diverse surrogate models (including Gaussian processes, random forests, and gradient boosting etc.), and bootstrap-based uncertainty quantification. Benchmark studies show that Bgolearn reduces the number of required experiments by 40-60% compared with random search, grid search, and genetic algorithms, while maintaining comparable or superior solution quality. Its effectiveness is demonstrated not only through the studies presented in this paper, such as the identification of maximum-elastic-modulus triply periodic minimal surface structures, ultra-high-hardness high-entropy alloys, and high-strength, high-ductility medium-Mn steels, but also by numerous publications that have proven its impact in material discovery. With a modular architecture that integrates seamlessly into existing materials workflows and a graphical user interface (BgoFace) that removes programming barriers, Bgolearn establishes a practical and reliable platform for Bayesian optimization in materials science, and is openly available at https://github.com/Bin-Cao/Bgolearn.