Gram matrix: an efficient representation of molecular conformation and learning objective for molecular pretraining
Wenkai Xiang,
Feisheng Zhong,
Lin Ni
et al.
Abstract:Accurate prediction of molecular properties is fundamental in drug discovery and development, providing crucial guidance for effective drug design. A critical factor in achieving accurate molecular property prediction lies in the appropriate representation of molecular structures. Presently, prevalent deep learning–based molecular representations rely on 2D structure information as the primary molecular representation, often overlooking essential three-dimensional (3D) conformational information due to the inh… Show more
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