Open Challenges in Developing Generalizable Large-Scale Machine-Learning Models for Catalyst Discovery
Published in ACS Catalysis, 2022
Citation: Adeesh Kolluru, Muhammed Shuaibi, Aini Palizhati, Nima Shoghi, Abhishek Das, Brandon Wood, C Zitnick, John Kitchin, Zachary Ulissi, ACS Catalysis, 2022. https://doi.org/10.1021/acscatal.2c02291
Examines the challenges and limited generalizability of current machine-learning models for catalyst discovery and discusses the potential advancements brought about by large-scale catalyst data sets like OC20.