A Transformer Model for Predicting Chemical Reaction Products from Generic Templates

• URL: http://arxiv.org/abs/2503.05810v2
• Date: Tue, 11 Mar 2025 08:22:15 GMT
• Title: A Transformer Model for Predicting Chemical Reaction Products from Generic Templates
• Authors: Derin Ozer, Sylvain Lamprier, Thomas Cauchy, Nicolas Gutowski, Benoit Da Mota,
• Abstract summary: This work proposes the Broad Reaction Set (BRS), a dataset featuring 20 generic reaction templates.<n>A T5 model tailored to chemistry is introduced that achieves a balance between rigid templates and template-free methods.<n>ProPreT5 demonstrates its capability to generate accurate, valid, and realistic reaction products.
• Score: 9.242763440219626
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: The accurate prediction of chemical reaction outcomes is a major challenge in computational chemistry. Current models rely heavily on either highly specific reaction templates or template-free methods, both of which present limitations. To address these limitations, this work proposes the Broad Reaction Set (BRS), a dataset featuring 20 generic reaction templates that allow for the efficient exploration of the chemical space. Additionally, ProPreT5 is introduced, a T5 model tailored to chemistry that achieves a balance between rigid templates and template-free methods. ProPreT5 demonstrates its capability to generate accurate, valid, and realistic reaction products, making it a promising solution that goes beyond the current state-of-the-art on the complex reaction product prediction task.

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