Towards understanding retrosynthesis by energy-based models
AUTHORs: 
Ruoxi Sun, Hanjun Dai, Li Li, Steven Kearnes, Bo DaiAuthors Info & Claims
Article No.: 779, Pages 10186 - 10194
Abstract
Retrosynthesis is the process of identifying a set of reactants to synthesize a target molecule. It is critical to material design and drug discovery. Existing machine learning approaches based on language models and graph neural networks have achieved encouraging results. However, the inner connections of these models are rarely discussed, and rigorous evaluations of these models are largely in need. In this paper, we propose a framework that unifies sequence- and graph-based methods as energy-based models (EBMs) with different energy functions. This unified view establishes connections and reveals the differences between models, thereby enhances our understanding of model design. We also provide a comprehensive assessment of performance to the community. Additionally, we present a novel dual variant within the framework that performs consistent training to induce the agreement between forward- and backward-prediction. This model improves the state-of-the-art of template-free methods with or without reaction types.
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Published In
December 2021
30517 pages
ISBN:9781713845393
Copyright © 2021 Neural Information Processing Systems Foundation, Inc.
Publisher
Curran Associates Inc.
Red Hook, NY, United States
Publication History
Published: 10 June 2024
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