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Say hello to IBM RXN, a free AI Tool in IBM Cloud for predicting chemical reactions

Earlier this week, IBM launched an AI tool called IBM RXN in IBM cloud at the American Chemistry Society, Boston, for predicting chemical reactions in just seconds.  IBM RXN is an advanced AI model which is useful in daily research activities and experiments.

IBM Research


IBM presented a web-based app last year at the NIPS 2017 Conference, which is capable of relating organic chemistry to a language. It also applies state-of-the-art neural machine translation methods which take care of converting designing materials to generating products leveraging sequence-to-sequence (seq2seq) models.

IBM RXN for Chemistry uses a system known as a simplified molecular-input line-entry system or SMILES. SMILES is used to represent a molecule as a sequence of characters. The model was trained using a combination of reaction datasets, equivalent to a total of 2 million reactions.

SMILES in IBM RXN

IBM RXN comprises of features such as Ketcher editor, pre-configured libraries, and challenge mode.

Ketcher is a web-based chemical structure editor which is designed for chemists, lab scientists, and technicians. It involves selecting, modifying, and erasing the connected, and unconnected atom bonds with the help of a selection tool or shift key.

There’s a cleanup tool which checks bond lengths, angles and spatial arrangement of atoms. It is also capable of checking the stereochemistry and structure layout with its advanced features. It is a simple data-driven tool which is trained without querying a database or any additional external information. Additionally, users can build projects and share them with friends or colleagues.

There are Pre Configured libraries of molecules which enable adding reactants and reagents to your Ketcher board in just a few clicks. It also provides access to the most common molecules in organic chemistry via the installation of a library to your molecule set. You can also upload molecules to customize libraries. Enhancing the libraries with your own reaction outcomes or with molecules drawn on the Ketcher board is also possible.

Finally, there is a challenge mode which puts your Organic Chemistry knowledge to test and helps with Organic grade preparation for class exams.

IBM RXN is a completely free tool and available in the IBM cloud.

For more information, check out the official IBM blog post.

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