23 May 2024 | Raul P. Pelaez, Guillem Simeon, Raimondas Galvelis, Antonio Mirarchi, Peter Eastman, Stefan Doerr, Philipp Thölke, Thomas E. Markland, and Gianni De Fabritiis
The paper presents significant advancements in the TorchMD-Net software, a key tool for molecular simulations using neural network potentials (NNPs). The evolution of TorchMD-Net into a more comprehensive and versatile framework is highlighted, incorporating cutting-edge architectures such as TensorNet. The most notable enhancement is a significant improvement in computational efficiency, achieving a very remarkable acceleration in the computation of energy and forces for TensorNet models, with performance gains ranging from 2x to 10x over previous, non-optimized iterations. Other enhancements include highly optimized neighbor search algorithms that support periodic boundary conditions and smooth integration with existing molecular dynamics frameworks. Additionally, the updated version introduces the capability to integrate physical priors, further enriching its application spectrum and utility in research. The software is available at <https://github.com/torchmd/torchmd-net>.The paper presents significant advancements in the TorchMD-Net software, a key tool for molecular simulations using neural network potentials (NNPs). The evolution of TorchMD-Net into a more comprehensive and versatile framework is highlighted, incorporating cutting-edge architectures such as TensorNet. The most notable enhancement is a significant improvement in computational efficiency, achieving a very remarkable acceleration in the computation of energy and forces for TensorNet models, with performance gains ranging from 2x to 10x over previous, non-optimized iterations. Other enhancements include highly optimized neighbor search algorithms that support periodic boundary conditions and smooth integration with existing molecular dynamics frameworks. Additionally, the updated version introduces the capability to integrate physical priors, further enriching its application spectrum and utility in research. The software is available at <https://github.com/torchmd/torchmd-net>.