Machine learning models predict calculation outcomes with the transferability necessary for computational catalysis

no code implementations • 2 Mar 2022 • Chenru Duan, Aditya Nandy, Husain Adamji, Yuriy Roman-Leshkov, Heather J. Kulik

Combined with model uncertainty quantification, the dynamic classifier saves more than half of the computational resources that would have been wasted on unsuccessful calculations for all reactive intermediates being considered.

BIG-bench Machine Learning Uncertainty Quantification