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Computational chemistry unlocked: A record-breaking dataset to train AI models has launched

Open Molecules 2025, an unprecedented dataset of molecular simulations, has been released to the scientific community, paving the way for the development of machine learning tools that can accurately ...
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China supercomputer breakthrough models complex quantum chemistry at molecular scale — 37 million processor cores fuse AI and quantum science

Chinese researchers used the Oceanlite supercomputer and a custom NNQS model to simulate molecular systems with 120 spin ...