Related papers: Predictive Chemistry Augmented with Text Retrieval

Predictive Chemistry Augmented with Text Retrieval

URL: http://arxiv.org/abs/2312.04881v1
Date: Fri, 8 Dec 2023 07:40:59 GMT
Title: Predictive Chemistry Augmented with Text Retrieval
Authors: Yujie Qian, Zhening Li, Zhengkai Tu, Connor W. Coley, Regina Barzilay
Abstract summary: We introduce TextReact, a novel method that directly augments predictive chemistry with texts retrieved from the literature. TextReact retrieves text descriptions relevant for a given chemical reaction, and then aligns them with the molecular representation of the reaction. We empirically validate the framework on two chemistry tasks: reaction condition recommendation and one-step retrosynthesis.
Score: 37.59545092901872
License: http://creativecommons.org/licenses/by/4.0/
Abstract: This paper focuses on using natural language descriptions to enhance predictive models in the chemistry field. Conventionally, chemoinformatics models are trained with extensive structured data manually extracted from the literature. In this paper, we introduce TextReact, a novel method that directly augments predictive chemistry with texts retrieved from the literature. TextReact retrieves text descriptions relevant for a given chemical reaction, and then aligns them with the molecular representation of the reaction. This alignment is enhanced via an auxiliary masked LM objective incorporated in the predictor training. We empirically validate the framework on two chemistry tasks: reaction condition recommendation and one-step retrosynthesis. By leveraging text retrieval, TextReact significantly outperforms state-of-the-art chemoinformatics models trained solely on molecular data.

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