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IBM RXN for Chemistry

The free AI Tool in the Cloud for Digital Chemistry

Language Models for converting Experimental Procedures, predicting Chemical Reactions or Retrosynthesis Pathways and automating Chemical Synthesis.

We designed a unique tool for digital chemistry, based on the Molecular Transformer, using a simple Ketcher drawing interface and made it available on IBM Cloud to perform a variety of tasks: converting Experimental Protocols into Action Sequences,  predicting Chemical Reactions, Retrosynthesis Pathways, Experimental Procedures  and automating the compilation and execution of Chemical Syntheses.

Synthesis process for predicting Chemical Reactions

The magic behind the app is a set of Language Models based on Transformers that can predict the most likely outcome of a Chemical Reaction or understand natural language description of Chemical Procedures.

The service is currently used across several laboratories around the world for automation experiments involving AI, where robots can learn in real-time, based on feedback from IBM RXN and wet-lab experiments. Humans and machines coming together to discover – that is powerful.

Design your Retrosynthesis using either the automatic or the interactive mode.

The Retrosynthetic Pathways predictor accounts for all the relevant aspects examined by humans when designing a Retrosynthesis. Our models for Chemical Reaction and Retrosynthesis prediction are trained on a set of 2.5 million Chemical Reactions.

In automatic mode, you can simply draw your molecule setting some constraints on the budget, and IBM RXN for Chemistry will explore with its models the chemical space to recommends full synthesis routes.

In the interactive mode, IBM RXN for Chemistry acts as an AI-powered assistant: the system recommends disconnections and you choose your favorite option.

The principles

A fully interactive platform

Artificial Intelligence

IBM RXN is a platform supported by Artificial Intelligence. The system helps you on a daily basis and speeds up the process of discovering new materials.

Cloud Platform

RoboRXN is cloud-native by design, transforming any device connected to internet into your smart chemical laboratory.

Use APIs to unleash full potential

Are you designing molecules and want to test them for synthesizability? IBM RXN allows you to use the full potential of the AI engines through APIs, allowing you to embed the entire set of functionalities in your workflow.

Draw with Ketcher

The Ketcher editor allows you to design your own chemical structures as well as creating your own library.

Preconfigurated libraries

Preconfigured libraries of molecules allow you to add reactants and reagents to your Ketcher board with just a few clicks.

Share and Collaborate

Create projects and share them with friends or colleagues. Collaborate on complex multi-step reaction syntheses or on novel chemical reaction designs.

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