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NVIDIA Advances Molecular Dynamics with AI-Driven Simulations
NVIDIA Advances Molecular Dynamics with AI-Driven Simulations
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BTCCSquare news:
NVIDIA has partnered with Los Alamos and Sandia National Laboratories to integrate artificial intelligence into molecular dynamics simulations. The collaboration leverages PyTorch-based machine learning interatomic potentials within the LAMMPS MD package, enhancing scalability for large-scale scientific research.
The ML-IAP-Kokkos interface, developed jointly by Nvidia and national labs, bridges Python and C++/Kokkos LAMMPS using Cython. This enables end-to-end GPU acceleration, allowing external developers to connect PyTorch models seamlessly. The innovation promises significant efficiency gains for computational chemistry and materials science.
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