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Predict and Automate Chemical Synthesis

Use AI to predict outcomes of chemical reactions for optimized synthesis methods, and to automatically generate chemical procedures for use in manual or automated lab operations.

A new way to do digital chemical synthesis

Predict chemical reactions, retrosynthesis pathways, and experimental procedures. Train teachable AI models that can build intelligence in specific chemistry domains. Scale your analysis and model training while securing your data using features of the Discovery Platform. Execute chemical synthesis procedures in an autonomous laboratory.

The magic behind predicting chemical reactions and procedures

Our tool is based on molecular transformer models that understand the natural language of chemistry, trained on 2.5 million chemical reactions. These models are flexible, adaptive to new data and non-rule-based.

Built on advanced scientific computing infrastructure

It is part of the Discovery Platform, using specialized infrastructure to train multiple complex AI models simultaneously and with greater scalability. Users never have to limit training times or wait in queues, resulting in more accurate models, created faster, with better uptime.

Enter the lab of the future

Take it one step further with RoboRXN–part of our AI-based chemical synthesis toolset. RoboRXN is the first remotely accessible, autonomous chemical laboratory.

The principles


Run predictions and train models at scientific scale without worrying about provisioning and monitoring backend resources


Integrate into your own platform-based workflows with minimal setup. Use the API to access predictions in the same view as other platform features.


AI models generate results without human bias, opening up nore discovery possibilities. Models can be made more intelligent with additional training data you provide.

Ease of use

A visual drawing editor (based on Ketcher) allows you to design your own chemical structures, and retrain AI models without needing to code

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.

Sign up for RXN and start your project.