SynTwins: A Retrosynthesis-Guided Framework for Synthesizable Molecular Analog Generation

Shuan Chen, Gunwook Nam, Alan Aspuru-Guzik, Yousung Jung

Submission Type: I want my submission to be considered for both oral and poster presentation.

Keywords: molecular analog design, synthesizable molecule design, retrosynthesis, synthesizability, molecular optimization

TL;DR: A training-free, retrosynthesis-guided framework for generating synthetically accessible molecular analogs that outperforms ML methods and instantly adapts to new chemistry for self-driving lab integration.

Confirmation Of Submission Requirements: I submit a previously published paper. It was published in an archival peer–reviewed venue on or after September 1st 2025, I specify the DOI in the field below, and I submit the camera-ready version of the paper.

DOI: https://doi.org/10.1039/D5SC05225D

Submission Number: 421