It’s never been so easy


for Chemistry

The first, FREE AI web service for predicting chemical reactions.

The AI model is fully data driven. template free. trained end-to-end. independent of atom-mapping. generating less than 0.5% of invalid SMILES. using the attention mechanism. giving back a confidence level of the prediction. discussed also on twitter

Assistance for daily research and Organic Chemistry grade preparation

Whether it’s daily research activity or experiments for fun, IBM RXN can help you predicting chemical reaction outcomes or designing retrosynthesis in just seconds

  • We provide a state-of-the-art trained artificial intelligence (AI) model that can be used in your daily research activities irrespective of the purpose
  • Use the prediction mode to open a project and invite collaborators to collectively plan complex synthesis.
  • Use the challenge mode to test your Organic Chemistry knowledge and prepare for class exams
  • Design your retrosynthesis either using the automatic or the interactive mode. In the interactive mode, IBM RXN for Chemistry – just like an assistant – recommends disconnections and you choose.

Imagine your favorite molecules and reactions just a click away

Preconfigured libraries of molecules allow you to add reactants and reagents to your ketcher board in just a few clicks

  • Access to most common molecules in organic chemistry with pre-installed libraries
  • Full freedom to upload (i.e. SMILES) molecules through the use of APIs
  • Enhance libraries with your own reaction outcomes or with molecules drawn on the ketcher board

Draw molecules with ketcher

Ketcher is a web-based chemical structure editor designed for chemists, laboratory scientists and technicians.

  • Select, modify, and erase connected and unconnected atoms and bonds using the selection tool or shift key
  • Use cleanup tool to check bond lengths, angles and spatial arrangement of atoms
  • Check the stereochemistry and structure layout with its advanced features

A fully interactive platform

Share & collaborate

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

Give feedback

Do you find the AI model predictions convincing? Let us know. Are you sceptical about the predictions? That can happen, but please let us know that too. We will use your feedback to improve the quality of this free AI model.

Use APIs to unleash full potential

Are you designing molecules and you 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.