Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals
Pereira, Florbela, Xiao, Kaixia, Latino, Diogo A. R. S, Wu, Chengcheng, Zhang, Qingyou, Aires-de-Sousa, Joao
Published in Journal of chemical information and modeling (23.01.2017)
Published in Journal of chemical information and modeling (23.01.2017)
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Journal Article
Computer aided compound identification based on a highly selective topological index
Xiao, Kaixia, Chen, Mengyao, Zhao, Tanfeng, Zhang, Qingyou
Published in Chemometrics and intelligent laboratory systems (15.07.2018)
Published in Chemometrics and intelligent laboratory systems (15.07.2018)
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Journal Article
Calculation of topological indices from molecular structures and applications
Zhang, Qingyou, Xiao, Kaixia, Chen, Mengyao, Xu, Lu
Published in Journal of chemometrics (01.11.2018)
Published in Journal of chemometrics (01.11.2018)
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Journal Article
Machine learning to predict the specific optical rotations of chiral fluorinated molecules
Chen, Mengyao, Wu, Ting, Xiao, Kaixia, Zhao, Tanfeng, Zhou, Yanmei, Zhang, Qingyou, Aires-de-Sousa, Joao
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.12.2019)
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.12.2019)
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Journal Article
Highly selective atomic chiral index and its application to automatic assignment of chiral centers in chiral compounds
Xiao, Kaixia, Chen, Mengyao, Zhao, Tanfeng, Zhou, Yanmei, Liu, Xiaoqiang, Zhang, Qingyou, Xu, Lu
Published in Chemometrics and intelligent laboratory systems (15.10.2017)
Published in Chemometrics and intelligent laboratory systems (15.10.2017)
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Journal Article
Exploration of automatic learning to establish relationships between the molecular structure of chiral ionic liquids and the specific optical rotation
Chen, Mengyao, Xiao, Kaixia, Zhao, Tanfeng, Zhou, Yanmei, Zhang, Qingyou, Aires-de-Sousa, Joao
Published in Journal of molecular liquids (15.03.2018)
Published in Journal of molecular liquids (15.03.2018)
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