Hang Xiao

Nov 12, 2024 | onlinelibrary.wiley.com | Xiangjiao Gong |Wenkai Teng |Wei Liu |Hang Xiao

Conflict of Interest The authors declare no conflict of interest. Supporting Information Filename Description adma202412924-sup-0001-SuppMat.docx7.3 MB Supporting Information References 1, Chem. Soc. Rev. 2009, 38, 185. 2, , Nat. Rev. Mol. Cell Biol. 2004, 5, 971. 3, , Science 1989, 244, 35. 4, , , Acc. Chem. Res. 2001, 34, 40. 5, , , , , , , , , , Angew. Chem. 2012, 51, 11306. 6, , Angew. Chem. Int. Ed. Engl. 1991, 30, 34. 7, , , , , , Chem. Soc. Rev. 2019, 48, 260.

Dec 13, 2023 | newsbreak.com | Hang Xiao

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Dec 13, 2023 | phys.org | Hang Xiao |Yan Chen

Over the past decade, generative deep learning models have been applied successfully to the design of novel drug molecules, organic synthesis routes, and functional molecules tailored for electronic/optoelectronic devices. This is largely enabled by the availability of SMILES representation for molecules—an invertible and invariant representation well-suited for natural language processing models like recurrent neural networks, transformers, etc.

Nov 8, 2023 | pubs.rsc.org | Hang Xiao

Neural network potential energy surface assisted molecular dynamics study on pyrolysis behavior of two spiro-hydrocarbons The Spiro-hydrocarbons are potentially a type of novel alternative jet fuel for their high density and net heat of combustion.

Nov 2, 2023 | nature.com | Hang Xiao |Liangliang Zhu |Xi Chen

AbstractThe past decade has witnessed rapid progress in deep learning for molecular design, owing to the availability of invertible and invariant representations for molecules such as simplified molecular-input line-entry system (SMILES), which has powered cheminformatics since the late 1980s.