Machine Learning Descriptors for Data‐Driven Catalysis Study

Abstract

Abstract Traditional trial‐and‐error experiments and theoretical simulations have difficulty optimizing catalytic processes and developing new, better‐performing catalysts. Machine learning (ML) provides a promising approach for accelerating catalysis research due to its powerful learning and predictive abilities. The selection of appropriate input features (descriptors) plays a decisive role in improving the predictive accuracy of ML models and uncovering the key factors that influence catalytic activity and selectivity. This review introduces tactics for the utilization and extraction of catalytic descriptors in ML‐assisted experimental and theoretical research. In addition to the effectiveness and advantages of various descriptors, their limitations are also discussed. Highlighted are both 1) newly developed spectral descriptors for catalytic performance prediction and 2) a novel research paradigm combining computational and experimental ML models through suitable intermediate descriptors. Current challenges and future perspectives on the application of descriptors and ML techniques to catalysis are also presented.

Keywords

• catalytic descriptors
• heterogeneous catalysis
• high‐throughput experiments
• machine learning
• theoretical simulations