Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures

Understand

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.