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• W2954088480 abstract "Abstract Computational modeling of chemical and biological systems at atomic resolution is a crucial tool in the chemist’s toolset. The use of computer simulations requires a balance between cost and accuracy: quantum-mechanical methods provide high accuracy but are computationally expensive and scale poorly to large systems, while classical force fields are cheap and scalable, but lack transferability to new systems. Machine learning can be used to achieve the best of both approaches. Here we train a general-purpose neural network potential (ANI-1ccx) that approaches CCSD(T)/CBS accuracy on benchmarks for reaction thermochemistry, isomerization, and drug-like molecular torsions. This is achieved by training a network to DFT data then using transfer learning techniques to retrain on a dataset of gold standard QM calculations (CCSD(T)/CBS) that optimally spans chemical space. The resulting potential is broadly applicable to materials science, biology, and chemistry, and billions of times faster than CCSD(T)/CBS calculations." @default.
• W2954088480 created "2019-07-12" @default.
• W2954088480 creator A5003874504 @default.
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• W2954088480 date "2019-07-01" @default.
• W2954088480 modified "2023-10-17" @default.
• W2954088480 title "Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning" @default.
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• W2954088480 doi "https://doi.org/10.1038/s41467-019-10827-4" @default.
• W2954088480 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6602931" @default.
• W2954088480 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31263102" @default.
• W2954088480 hasPublicationYear "2019" @default.
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