Adaptive Catalyst Discovery Using Multicriteria Bayesian Optimization with Representation Learning

1 code implementation • 18 Apr 2024 • Jie Chen, Pengfei Ou, Yuxin Chang, Hengrui Zhang, Xiao-Yan Li, Edward H. Sargent, Wei Chen

The results demonstrate that our approach achieves high prediction accuracy, facilitates interpretable feature extraction, and enables multicriteria design optimization, leading to significant reduction of computing power and time (10x reduction of required DFT calculations) in high-performance catalyst discovery.

Bayesian Optimization Representation Learning +1