Neural Language Modeling for Molecule Generation

02 June 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Generative neural networks have shown promising results in de novo drug design. Recent studies suggest that one of the efficient ways to produce novel molecules matching target properties is to model SMILES sequences using deep learning in a way similar to language modeling in natural language processing. In this paper, we present a survey of various machine learning methods for SMILES-based language modeling and propose our benchmarking results on a standardized subset of ChEMBL database.


drug design
language modeling
deep learning
recurrent neural networks

Supplementary weblinks


Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.