Joerg Hiller
Oct 20, 2025 16:49
NVIDIA collaborates with nationwide labs to combine AI into molecular dynamics simulations, enhancing scalability and effectivity for large-scale scientific analysis.
NVIDIA, in collaboration with Los Alamos and Sandia Nationwide Laboratories, has launched a groundbreaking integration of synthetic intelligence into molecular dynamics (MD) simulations, in accordance with NVIDIA’s official weblog. This development guarantees to boost scalability and effectivity, making it a pivotal improvement for computational chemistry and supplies science.
Integration of PyTorch-Based mostly Fashions
The combination makes use of PyTorch-based machine studying interatomic potentials (MLIPs) throughout the LAMMPS MD bundle by way of the ML-IAP-Kokkos interface. This setup is designed to streamline the connection of neighborhood fashions, permitting for seamless and scalable simulations of atomic programs. The interface helps message-passing MLIP fashions and leverages LAMMPS’s built-in communication capabilities for environment friendly information switch between GPUs, essential for large-scale simulations.
Collaborative Improvement and Options
Developed via a joint effort by NVIDIA and the nationwide labs, the ML-IAP-Kokkos interface employs Cython to bridge Python and C++/Kokkos LAMMPS, guaranteeing end-to-end GPU acceleration. This interface permits exterior builders to attach their PyTorch fashions, facilitating scalable LAMMPS simulations. The system is able to dealing with giant datasets, enabling researchers to check chemical reactions and materials properties with unprecedented accuracy and pace.
Benchmarking and Efficiency
The interface’s efficiency was benchmarked utilizing HIPPYNN fashions throughout as much as 512 NVIDIA H100 GPUs, demonstrating important pace enhancements. These assessments showcased the effectivity features from utilizing the communication hooks, which cut back ghost atoms, thereby optimizing the simulation course of. The combination permits for a discount in whole atoms processed, resulting in notable speedups in simulation occasions.
Comparative Evaluation with MACE Integration
Additional testing concerned evaluating the ML-IAP-Kokkos interface with the MACE MLIP, revealing that the brand new plugin gives superior pace and reminiscence effectivity. That is attributed to mannequin acceleration via cuEquivariance and improved message-passing capabilities throughout the interface.
Future Implications
The ML-IAP-Kokkos interface positions itself as an important instrument for multi-GPU, multi-node MD simulations utilizing MLIPs. It bridges the hole between trendy machine learning-based drive fields and high-performance computing infrastructures, permitting researchers to simulate extraordinarily giant programs effectively. The combination of AI in molecular dynamics represents a major leap ahead in computational analysis, promising to drive future improvements within the discipline.
For extra data, go to the NVIDIA weblog.
Picture supply: Shutterstock
