A machine learning-based high-precision density functional method for drug-like molecules

A machine learning-based high-precision density functional method for drug-like molecules

In computer-aided drug discovery, accurately determining the structure and properties of drug-like molecules is of utmost importance. This necessitates the use of precise and efficient electronic structure methods. Here, we developed two deep learning-based density functional methods, namely DeePHF...

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Bibliografski detalji
Glavni autori: Jin Xiao, YiXiao Chen, LinFeng Zhang, Han Wang, Tong Zhu
Format: Članak
Jezik:English
Izdano: Elsevier 2024-06-01
Serija:Artificial Intelligence Chemistry
Teme:
Machine Learning
Density Functional Theory
DeePHF
DeePKS
Online pristup:http://www.sciencedirect.com/science/article/pii/S2949747723000374

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