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- W4321435541 endingPage "2431" @default.
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- W4321435541 abstract "Advances in machine learned interatomic potentials (MLIPs), such as those using neural networks, have resulted in short-range models that can infer interaction energies with near ab initio accuracy and orders of magnitude reduced computational cost. For many atom systems, including macromolecules, biomolecules, and condensed matter, model accuracy can become reliant on the description of short- and long-range physical interactions. The latter terms can be difficult to incorporate into an MLIP framework. Recent research has produced numerous models with considerations for nonlocal electrostatic and dispersion interactions, leading to a large range of applications that can be addressed using MLIPs. In light of this, we present a Perspective focused on key methodologies and models being used where the presence of nonlocal physics and chemistry are crucial for describing system properties. The strategies covered include MLIPs augmented with dispersion corrections, electrostatics calculated with charges predicted from atomic environment descriptors, the use of self-consistency and message passing iterations to propagated nonlocal system information, and charges obtained via equilibration schemes. We aim to provide a pointed discussion to support the development of machine learning-based interatomic potentials for systems where contributions from only nearsighted terms are deficient." @default.
- W4321435541 created "2023-02-22" @default.
- W4321435541 creator A5011932992 @default.
- W4321435541 creator A5042511909 @default.
- W4321435541 date "2023-02-21" @default.
- W4321435541 modified "2023-10-16" @default.
- W4321435541 title "Machine Learning Interatomic Potentials and Long-Range Physics" @default.
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