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.

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.

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