Batista Lab

Welcome to the cutting-edge
of computational chemistry

Try out the latest generative models developed in the Batista Lab for molecular design and retrosynthesis.

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No installation required
Easy-to-use web interface
Results in seconds

Our Computational Models

Browse our collection of models for different chemistry tasks

Multi-Step Retrosynthesis

Planning synthesis routes for target molecules

DMS Explorer XL

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Get routes based on structure of the target

DMS Explorer

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Get routes between the target and a starting material

DMS Flex

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Get routes of desired length between the target and a starting material

Single Step Retrosynthesis

Predicting precursors for organic molecules

Model A

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Fast, template-based prediction

Model B

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Break a specific bond

Model C

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The most intelligent model

General Molecular Design

Generating molecules with desired properties

Generation by Property

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Create molecules with specific properties

Generation by Proximity

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Create molecules that are proximate in the latent space

Random Sampling

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Sample the latent space randomly

Specific Molecular Design

Specialized molecular generation tasks

Mizoroki-Heck Ligand Generation

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Generate specialized catalytic ligands

How It Works

Getting started is simple

1. Sign In

Use your GitHub or Gmail account

2. Pick a Model

Choose the model that fits your needs

3. See Results

View interactive results or export for analysis

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Latest Updates

What's new on the platform

Full suite of DMS models

DMS Flex, Wide, Explorer, and Explorer XL are now available.

Apr 7, 2025

Website Overhaul

We have redesigned the website to be more organized and user-friendly.

Mar 1, 2025

DirectMultiStep Released

The DMS model from the preprint is now available.

June 16, 2024

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

Ready to try our models?

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