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Introducing SynthID Text

arXiv AI
Aug 10

Strategy-first synthesis planning for complex natural products

arXiv:2608. 07454v1 Announce Type: cross Abstract: The total synthesis of a complex molecule is among the most demanding intellectual and experimental feats in chemistry: a chemist must plan many steps ahead for how to assemble simple building blocks into an intricate target, devise backup strategies, and anticipate procedural challenges.

By Daniel Armstrong, Xuan-Vu Nguyen, Octavian Susanu, Gabriel Gibberd, Th\'eo A. Neukomm, Tadd\"aus Strunden, Dan Forster, Morgane Delattre, Shawn Teh, Cl\'ement Rols, John Federice, Hayden Leatherwood, M. Lavelle Barnes, Maarten R. Dobbelaere, Peter Wipf, Jon T. Njardarson, Jieping Zhu, Philippe Schwaller
arXiv AI
Sep 1

LeMat-Synth: a multi-modal toolbox to curate broad synthesis procedure databases from scientific literature

arXiv:2510.26824v2 Announce Type: replace-cross Abstract: Wide access to advanced experimental methods in materials science has given rise to an abundance of procedural knowledge, which is scattered...

By Magdalena Lederbauer, Siddharth Betala, Valerie Gentzke, Anamaria Leonescu, Amine Sehaba, Faris Flaifil, Ayush Jain, Alfonso Amayuelas, Nikhil Yelamarthy, Xiyao Li, Gr\'egoire Germain, Stefano Ribes, Stefan P. Schmid, Alexandre Nozadze, Anna Kelmanson, Sudheesh Kumar Ethirajan, Mohd Zaki, Elton Pan, Georgia Channing, Connor W. Coley, Philippe Schwaller, Roc\'io Mercado, Alexandre Duval, Mathilde L. D. Franckel, Samuel P. Gleason
Microsoft Research
Sep 21

Improving synthesis prediction of small molecules at scale with RetroChimera

The article discusses RetroChimera, a predictive model developed by Microsoft Research that improves the prediction of small molecule synthesis at scale. It highlights how the model can accelerate chemical synthesis, enabling researchers to explore a broader range of molecules. The post appears in a Nature paper and emphasizes the model’s potential to streamline the creation of custom-made molecules for medicine, materials, and agriculture.

By Felix Pultar, John Gardner, Guoqing Liu, Marwin Segler
arXiv AI
Jun 2

When Single Answer Is Not Enough: Rethinking Single-Step Retrosynthesis Benchmarks for LLMs

arXiv:2602. 03554v2 Announce Type: replace-cross Abstract: Recent progress has expanded the use of large language models (LLMs) in drug discovery, including synthesis planning.

By Bogdan Zagribelnyy, Ivan Ilin, Maksim Kuznetsov, Nikita Bondarev, Mathieu Reymond, Roman Schutski, Thomas MacDougall, Rim Shayakhmetov, Zulfat Miftakhutdinov, Mikolaj Mizera, Vladimir Aladinskiy, Alex Aliper, Alex Zhavoronkov