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arXiv 2109.04824cs.LGphysics.chem-phphysics.comp-phstat.ML
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基于条件生成神经网络的三维分子结构反设计

Inverse design of 3d molecular structures with conditional generative neural networks

Technische Universität Berlin(柏林工业大学);Berlin Institute for the Foundations of Learning and Data(柏林学习与数据基础研究所);Korea University(高丽大学);Max-Planck-Institut für Informatik(马克斯·普朗克信息学研究所)

Niklas W. A. Gebauer, Michael Gastegger, Stefaan S. P. Hessmann, Klaus-Robert Müller, Kristof T. Schütt

摘要:

合理设计具有所需性质的分子是化学中的一个长期挑战。生成神经网络已经成为一种强大的方法来从学习的分布中采样新分子。在这里,我们提出了一个条件生成神经网络的三维分子结构与指定的化学和结构特性。这种方法是不可知的化学键合,并使有针对性的采样的新分子的条件分布,即使在域中的参考计算是稀疏的。我们证明了我们的方法的实用性,通过生成具有指定图案或组成的分子,发现特别稳定的分子,并共同针对多个电子特性超出了训练制度。

英文摘要:

The rational design of molecules with desired properties is a long-standing challenge in chemistry. Generative neural networks have emerged as a powerful approach to sample novel molecules from a learned distribution. Here, we propose a conditional generative neural network for 3d molecular structures with specified chemical and structural properties. This approach is agnostic to chemical bonding and enables targeted sampling of novel molecules from conditional distributions, even in domains where reference calculations are sparse. We demonstrate the utility of our method for inverse design by generating molecules with specified motifs or composition, discovering particularly stable molecules, and jointly targeting multiple electronic properties beyond the training regime.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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