A machine learning correction for DFT non-covalent interactions based on the S22, S66 and X40 benchmark databases.
Ting GaoHong-Zhi LiWenze LiLin LiChao FangHui LiLi Hong HuYinghua LuZhongmin SuPublished in: J. Cheminformatics (2016)
Keyphrases
- machine learning
- databases
- van der waals
- knowledge discovery
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- machine learning algorithms
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- information extraction
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- discrete fourier transform
- learning systems
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- real world
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- computational biology
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