D3-ImgNet: a framework for molecular properties prediction based on data-driven electron density images

Artificial intelligence technology has introduced a new research paradigm into the fields of quantum chemistry and materials science, leading to numerous studies that utilize machine learning methods to predict molecular properties. We contend that an exemplary deep learning model should not only ac...

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Bibliographic Details
Main Authors: Junfeng Zhao, Lixin Tang, Jiyin Liu, Jian Wu, Xiangman Song
Format: Default Article
Published: 2025
Subjects:
Physical chemistry
Theoretical and computational chemistry
Physical sciences
Atomic, molecular and optical physics
Machine learning
Density functional theory
Molecular properties
Data-driven
Electron density images
Online Access:https://hdl.handle.net/2134/28513415.v1
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