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May, 2023
MolHF: 分层归一化流应用于分子图生成
MolHF: A Hierarchical Normalizing Flow for Molecular Graph Generation
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Yiheng Zhu, Zhenqiu Ouyang, Ben Liao, Jialu Wu, Yixuan Wu...
TL;DR
本研究提出了一种新的层次流模型(MolHF),用于精准设计具有所需特性的大分子结构,该模型通过多尺度架构构建键和每个尺度的粗糙图结构,在难以应用常规模型的情况下实现了非常好的数据分布建模。
Abstract
molecular de novo design
is a critical yet challenging task in scientific fields, aiming to design novel molecular structures with desired property profiles. Significant progress has been made by resorting to
generative
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