Emergent Mind

Recent advances in the Self-Referencing Embedding Strings (SELFIES) library

(2302.03620)
Published Feb 7, 2023 in physics.chem-ph and cs.LG

Abstract

String-based molecular representations play a crucial role in cheminformatics applications, and with the growing success of deep learning in chemistry, have been readily adopted into machine learning pipelines. However, traditional string-based representations such as SMILES are often prone to syntactic and semantic errors when produced by generative models. To address these problems, a novel representation, SELF-referencIng Embedded Strings (SELFIES), was proposed that is inherently 100% robust, alongside an accompanying open-source implementation. Since then, we have generalized SELFIES to support a wider range of molecules and semantic constraints and streamlined its underlying grammar. We have implemented this updated representation in subsequent versions of \selfieslib, where we have also made major advances with respect to design, efficiency, and supported features. Hence, we present the current status of \selfieslib (version 2.1.1) in this manuscript.

We're not able to analyze this paper right now due to high demand.

Please check back later (sorry!).

Generate a summary of this paper on our Pro plan:

We ran into a problem analyzing this paper.

Newsletter

Get summaries of trending comp sci papers delivered straight to your inbox:

Unsubscribe anytime.