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Jul, 2023
ChiENN：基于图神经网络应用于分子手性研究的工具
ChiENN: Embracing Molecular Chirality with Graph Neural Networks
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Piotr Gaiński, Michał Koziarski, Jacek Tabor, Marek Śmieja
TL;DR
该文章提出了一种能够敏感化处理化合物手性信息的分子手性神经网络层ChiENN，并将其附加到任何GNN模型中以启用手性感知。实验结果表明，将ChiENN层添加到GNN中优于当前在手性敏感分子属性预测任务中的最新技术方法。
Abstract
graph neural networks
(GNNs) play a fundamental role in many deep learning problems, in particular in
cheminformatics
. However, typical GNNs cannot capture the concept of
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