Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach
Machine learning provides promising new methods for accurate yet rapid prediction of molecular properties, including thermochemistry, which is an integral component of many computer simulations, particularly automated reaction mechanism generation. Often, very large data sets with tens of thousands...
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| Format: | Article |
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American Chemical Society (ACS)
2020
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| Online Access: | https://hdl.handle.net/1721.1/123828 |