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Peer-Reviewed Publication
Brief Bioinform2025;26(5)August 31, 2025Journal Article

Growing and linking optimizers: synthesis-driven molecule design.

Clarisse Descamps1, Vincent Bouttier1, Juan Sanz García1, Maoussi Lhuillier-Akakpo1, Quentin Perron1, Hamza Tajmouati1
1Iktos, 65 Rue de Prony, 75017 Paris, Île-de-France, France.
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Abstract

In the present work, two reaction-based generative models for molecular design are presented: growing optimizer and linking optimizer. These models are designed to emulate real-life chemical synthesis by sequentially selecting building blocks and simulating the reactions between them to form new compounds. By focusing on the feasibility of the generated molecules, growing optimizer and linking opt…

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