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 in developing machine learning models that work across different chemical systems for catalyst discovery, highlighting recent progress with the Open Catalyst 2020 Dataset and identifying critical areas for future research.

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