Guided diffusion for inverse molecular design

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DOI:10.1038/s43588-023-00532-0
作者：Tomer Weiss,?Eduardo Mayo Yanes,?Sabyasachi Chakraborty,?Luca Cosmo,?Alex M. Bronstein,?Renana Gershoni-Poranne
文献类型：期刊论文
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Nature

Abstract：The holy grail of materials science is de novo molecular design, meaning engineering molecules with desired characteristics. The introduction of generative deep learning has greatly advanced

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