Enhancing Robustness of Neural Network Interatomic Potentials through Sampling Methods and Uncertainty Quantification
Neural network interatomic potentials (NNIPs) are a significant advancement in computational materials science and chemistry for their ability to accurately approximate the potential energy surface (PES) of atomic systems with significantly reduced computational costs compared to quantum mechanical...
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Massachusetts Institute of Technology
2024
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| Online Access: | https://hdl.handle.net/1721.1/155357 https://orcid.org/0000-0001-6731-5531 |