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Artificial Intelligence (AI) Solutions for Computational & Organic Chemistry

Isayev, Olexandr

Olexandr Isayev talks about using neural networks to create fast and accurate molecular potentials trained on high-level QM data. The resulting ANI model (ANAKIN-ME: Accurate NeurAl networK engINefor Molecular Energies) seems to be very promising.

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Publication date:
September 11, 2019
DOI:
10.5281/zenodo.3405594

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Keyword(s):
Machine Learning Neural networks Molecular potential QM CCSD(T)*/CBS ωB97M/Def2-TZVPP ANI ANI-1ccx
Meeting:
The 2nd Open Force Field Consortium Workshop (OFFCW Aug 2019), San Diego, 30-31 August 2019
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Creative Commons Attribution 4.0 International

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