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  1. Article

    Open Access

    Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies

    A major goal of materials research is the discovery of novel and efficient heterogeneous catalysts for various chemical processes. In such studies, the candidate catalyst material is modeled using tens to thou...

    Himaghna Bhattacharjee, Nikolaos Anesiadis, Dionisios G. Vlachos in Scientific Reports (2021)

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