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Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures
[article]
2019
arXiv
pre-print
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 automated drug discovery. Many of the current methods focus on either 1-D or 2-D representations of typically small, drug-like molecules. However, many molecules require 3-D descriptors and exceed the chemical complexity of commonly used dataset. We present a method to encode and decode the position of atoms in 3-D
arXiv:1909.00949v1
fatcat:fs3zhzths5emjfs5rqt2lmen5y