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Graph Neural Network for 3-Dimensional Structures Including Dihedral Angles for Molecular Property Prediction.

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第一作者： Sri Abhirath Reddy,Sangala

第一单位： École Centrale School of Engineering, Mahindra University, Hyderabad, India.

作者： Sri Abhirath Reddy,Sangala ^[1] ; Shampa,Raghunathan ^[1]

作者单位： École Centrale School of Engineering, Mahindra University, Hyderabad, India. ^[1]

关键词 Quantum mechanical property binding affinity dipole moment graph neural network machine learning molecular property prediction regression and classification tasks solubility three‐dimensional structure toxicity

DOI 10.1002/jcc.70121

PMID 40365766

发布时间 2025-05-14

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Journal of computational chemistry

2025年46卷13期

e70121页

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Journal of computational chemistry

2025年46卷13期

e70121页

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Graph Neural Network for 3-Dimensional Structures Including Dihedral Angles for Molecular Property Prediction.

Journal of computational chemistry

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Graph Neural Network for 3-Dimensional Structures Including Dihedral Angles for Molecular Property Prediction.

Journal of computational chemistry

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Journal of computational chemistry

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