Inlining AI into Molecular Dynamics (and Vice Versa)

, Distinguished Engineer, NVIDIA
The core functionality of AMBER's PMEMD Molecular Dynamics has been extended to inline arbitrary artificial intelligence graphs into molecular dynamics iterations, as well as exported into PyTorch extensions, to enable using the same kernels both within PMEMD itself for and within PyTorch, continuing PMEMD's standout numerical stability and bitwise reproducibility, both inside and outside of PMEMD itself.
活动: GTC Digital Spring
日期: March 2022
级别: 高级技术
行业: 医疗健康与生命科学
话题: HPC - Computational Chemistry and Materials Science
语言: 英语
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