T-Rex: Text-assisted Retrosynthesis Prediction
- URL: http://arxiv.org/abs/2401.14637v1
- Date: Fri, 26 Jan 2024 04:08:50 GMT
- Title: T-Rex: Text-assisted Retrosynthesis Prediction
- Authors: Yifeng Liu, Hanwen Xu, Tangqi Fang, Haocheng Xi, Zixuan Liu, Sheng
Zhang, Hoifung Poon, Sheng Wang
- Abstract summary: T-Rex is a text-assisted retrosynthesis prediction approach.
It exploits pre-trained text language models, such as ChatGPT, to assist the generation of reactants.
- Score: 17.955825423710817
- License: http://creativecommons.org/licenses/by/4.0/
- Abstract: As a fundamental task in computational chemistry, retrosynthesis prediction
aims to identify a set of reactants to synthesize a target molecule. Existing
template-free approaches only consider the graph structures of the target
molecule, which often cannot generalize well to rare reaction types and large
molecules. Here, we propose T-Rex, a text-assisted retrosynthesis prediction
approach that exploits pre-trained text language models, such as ChatGPT, to
assist the generation of reactants. T-Rex first exploits ChatGPT to generate a
description for the target molecule and rank candidate reaction centers based
both the description and the molecular graph. It then re-ranks these candidates
by querying the descriptions for each reactants and examines which group of
reactants can best synthesize the target molecule. We observed that T-Rex
substantially outperformed graph-based state-of-the-art approaches on two
datasets, indicating the effectiveness of considering text information. We
further found that T-Rex outperformed the variant that only use ChatGPT-based
description without the re-ranking step, demonstrate how our framework
outperformed a straightforward integration of ChatGPT and graph information.
Collectively, we show that text generated by pre-trained language models can
substantially improve retrosynthesis prediction, opening up new avenues for
exploiting ChatGPT to advance computational chemistry. And the codes can be
found at https://github.com/lauyikfung/T-Rex.
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