Welcome to the cutting-edge
of computational chemistry

Try out the latest generative models developed in the Batista Lab.

Multi-Step Retrosynthesis

Direct Multi Step

Create multi-step routes of specified lengths to target compounds

Single Step Retrosynthesis

Retrosynthesis: Model A

Template-based single-step restrosynthesis prediction. A smaller model.

Retrosynthesis: Model B

Template-based single-step restrosynthesis prediction for a specified bond

Retrosynthesis: Model C

Template-based single-step restrosynthesis prediction. A large model.

General Molecular Design

KAE For Molecular Design: Generation by Property

Generate molecules similar in properties

KAE For Molecular Design: Generation by Proximity

Generate molecules by proximity in the latent space

KAE For Molecular Design: Random Sampling

Sample molecules from the latent space of the KAE

Specific Molecular Design

Mizoroki-Heck Ligands Generation

Generate catalysts for the Mizoroki-Heck reaction

Get Started in 3 Easy Steps

Follow these simple steps to start using our product and unlock its full potential.

Authorize

Log In with your Github or Gmail Account

Choose the Model

and specify the input parameters

Get Results

Visualize the results or get the raw JSON response

Website Updates

Retrosynthesis Models Released

All three models from the Single Step Retrosynthesis preprint are now available.

May 1, 2024

KAE for MD Release

All three models from the KAE for MD paper are now available.

April 21, 2024

Alpha Launch

We have launched the alpha version of our website to the general public.

April 18, 2024