Online test-time adaptation for better generalization of interatomic potentials to out-of-distribution data

Retrieved on: 2025-02-22 19:21:01

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Machine learning

Materials science

Generative artificial intelligence

Self-supervised learning

Supervised learning

Interatomic potential

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Online test-time adaptation for better generalization of interatomic potentials to out-of-distribution data. View article details on hiswai:

Excerpt

Machine learning interatomic potentials (MLIPs) enable more efficient molecular dynamics (MD) simulations with ab initio accuracy, which have been ...

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