Philippe Schwaller, Pre-Doctoral Researcher, IBM Research

IBM RXN for Chemistry: Unveiling the grammar of the organic chemistry language

In our paper “Extraction of organic chemistry grammar from unsupervised learning of chemical reactions,” published in the peer-reviewed journal Science Advances, we extract the "grammar" of organic chemistry's "language" from a large number of organic chemistry reactions. For that, we used RXNMapper, a cutting-edge, open-source atom-mapping tool we developed.

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IBM RXN: New AI model boosts mapping of chemical reactions

Today, Nature Machine Intelligence is featuring, "Mapping the Space of Chemical Reactions Using Attention-Based Neural Networks", research from IBM Research Europe and the University of Bern that investigates deep learning models to classify chemical reactions and visualizes the chemical reaction space.

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