# Generating equilibrium molecules with deep neural networks

26 Oct 2018  ·  , , ·

Discovery of atomistic systems with desirable properties is a major challenge in chemistry and material science. Here we introduce a novel, autoregressive, convolutional deep neural network architecture that generates molecular equilibrium structures by sequentially placing atoms in three-dimensional space. The model estimates the joint probability over molecular configurations with tractable conditional probabilities which only depend on distances between atoms and their nuclear charges. It combines concepts from state-of-the-art atomistic neural networks with auto-regressive generative models for images and speech. We demonstrate that the architecture is capable of generating molecules close to equilibrium for constitutional isomers of C$_7$O$_2$H$_{10}$.

PDF Abstract

## Code Add Remove Mark official

No code implementations yet. Submit your code now

## Datasets

Add Datasets introduced or used in this paper

## Results from the Paper Edit

Submit results from this paper to get state-of-the-art GitHub badges and help the community compare results to other papers.

## Methods Add Remove

No methods listed for this paper. Add relevant methods here