Originally published at: Enabling Scalable AI-Driven Molecular Dynamics Simulations | NVIDIA Technical Blog
Molecular dynamics (MD) simulations are a powerful tool in computational chemistry and materials science, and they’re essential for studying chemical reactions, material properties, and biological interactions at a microscopic level. However, their complexity and computational requirements often necessitate advanced techniques such as machine learning interatomic potentials (MLIPs) to achieve scalability, efficiency, and accuracy. Integrating PyTorch-based…
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