Molecular dynamics (MD) simulations are widely used for understanding atomic motion but require substantial computational time. In new research by Nam et al., a generative artificial intelligence framework is developed to accelerate the MD simulations for crystalline materials, by reframing the task as conditional generation of atomic displacement.
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References
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Ismail, A.Y., Martin, B.A.A. & Butler, K.T. Accelerating molecular dynamics by going with the flow. Nat Mach Intell 7, 1598–1599 (2025). https://doi.org/10.1038/s42256-025-01129-0
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DOI: https://doi.org/10.1038/s42256-025-01129-0