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Learning Gradient Fields for Molecular Conformation Generation
Chence Shi * 1 2 Shitong Luo * 3 Minkai Xu 1 2 Jian Tang 1 4 5
Abstract a more natural and intrinsic representation for molecules is
We study a fundamental problem in computa- their three-dimensional structures, where atoms are repre-
tional chemistry known as molecular conforma- sented by 3D coordinates. These structures are also widely
tion generation, trying t ...
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