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Sep, 2019
数据驱动的三维晶体结构编码与解码方法
Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures
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Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Jean Michel Sellier...
TL;DR
该论文提出了通过对晶体单位单元中的原子位置进行编码和解码的方法来生成3D分子模型的连续压缩潜空间表示,该过程中使用了Encoder-Decoder对和另一个网络来对输出进行分割和分配原子。
Abstract
generative models
have achieved impressive results in many domains including image and text generation. In the natural sciences,
generative models
have led to rapid progress in
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