Deep Learning For Large-Scale Biomolecular Dynamics: Harvard Research Scales A Large, Pretrained Allegro Model On Various Systems

Computational biology, chemistry, and materials engineering rely on the ability to anticipate the time evolution of matter on the atomic scale. While quantum mechanics rules the vibrations, migration, and bond dissociation of atoms and electrons on a tiny level, the phenomena that govern observable physical and chemical processes often occur on considerably greater lengths- and […]

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