22 citations · 59 across the 16 of their papers we have counts for
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Generalization of Graph-Based Active Learning Relaxation Strategies Across Materials
Xiaoxiao Wang, Joseph Musielewicz, Richard Tran +6
Although density functional theory (DFT) has aided in accelerating the discovery of new materials, such calculations are computationally expensive, especially for high-throughput e…
From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction
Nima Shoghi, Adeesh Kolluru, John R. Kitchin +3
Foundation models have been transformational in machine learning fields such as natural language processing and computer vision. Similar success in atomic property prediction has b…
Chemical Properties from Graph Neural Network-Predicted Electron Densities
Ethan M. Sunshine, Muhammed Shuaibi, Zachary W. Ulissi +1
According to density functional theory, any chemical property can be inferred from the electron density, making it the most informative attribute of an atomic structure. In this wo…