RXN for Chemistry

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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RoboRXN: Automating Chemical Synthesis

For most of us, chemistry is a distant childhood memory that takes us back to our school days where we got to experiment with chemical reactions. I mean who didn’t love the school science fair? It was the one occasion we were allowed to make a mess in the kitchen by mixing baking soda, vinegar, […]

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2020 AI Predictions from IBM Research

In 2020, three themes will shape the advancement of AI: automation, natural language processing, and trust. From this lens, IBM Research is unveiling its annual five predictions for AI in 2020.

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IBM Brings AI Retrosynthetic Analysis to the Cloud

IBM researchers are extending IBM RXN for Chemistry, a cloud-based app that takes the idea of relating organic chemistry to a language, by training the model to determine the chemicals needed to create a target molecule.

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IBM Launches Free AI Tool in the Cloud for Predicting Chemical Reactions

For more than 200 years, the synthesis of organic molecules has remained one of the most important tasks in organic chemistry. The work of chemists has scientific and commercial implications that range from the production of Aspirin to that of Nylon. Yet, little has been done to change age-old practices dramatically and allow a new […]

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