Search Results for author: Zachary W. Ulissi

Found 4 papers, 2 papers with code

From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction

no code implementations25 Oct 2023 Nima Shoghi, Adeesh Kolluru, John R. Kitchin, Zachary W. Ulissi, C. Lawrence Zitnick, Brandon M. Wood

Similar success in atomic property prediction has been limited due to the challenges of training effective models across multiple chemical domains.

Property Prediction

Computational catalyst discovery: Active classification through myopic multiscale sampling

no code implementations2 Feb 2021 Kevin Tran, Willie Neiswanger, Kirby Broderick, Erix Xing, Jeff Schneider, Zachary W. Ulissi

We address this issue by relaxing the catalyst discovery goal into a classification problem: "What is the set of catalysts that is worth testing experimentally?"

Chemical Physics

Methods for comparing uncertainty quantifications for material property predictions

1 code implementation20 Dec 2019 Kevin Tran, Willie Neiswanger, Junwoong Yoon, Eric Xing, Zachary W. Ulissi

These uncertainty estimates are instrumental for determining which materials to screen next, but there is not yet a standard procedure for judging the quality of such uncertainty estimates objectively.

Materials Science Computational Physics

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