Expanding the Extrapolation Limits of Neural Network Force Fields using Physics-Based Data Augmentation

• Orlova, Yuliia
• Ridley, Gavin Keith
• Zhao, Frederick
• Gómez-Bombarelli, Rafael

Expanding the Extrapolation Limits of Neural Network Force Fields using Physics-Based Data Augmentation

Workshop on “Machine Learning for Materials” at ICLR

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2023

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