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Microsoft Corporation

Expo Demonstration

Pushing the boundaries of chemical synthesis with RetroChimera

Krzysztof Maziarz

Upper Level Room 29A-D
[ ] [ Project Page ]
[ Slides
Tue 2 Dec noon PST — 3 p.m. PST

Abstract:

Retrosynthesis - the task of planning chemical reaction recipes to synthesize complex molecules - remains a bottleneck in the discovery of novel pharmaceuticals. We recently released RetroChimera - a model for predicting chemical reactions - which demonstrated robustness well outside of training distribution by transferring zero-shot to internal reaction data at a major pharmaceutical company. We also found that industrial organic chemists prefer predictions from RetroChimera over real patented reactions in terms of quality, revealing a high degree of alignment. In this demo, we will showcase the model, let attendees query it live, and show them how to interpret the results.

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