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DeepChem

Open-source tools for using deep learning in drug discovery, chemistry, materials science and biology.

New this week

What it does

DeepChem is a Python toolkit that helps scientists apply deep learning, a kind of AI, to problems in drug discovery, materials science, quantum chemistry and biology.

It provides ready-made building blocks for working with scientific data such as molecules, and works with popular AI frameworks like TensorFlow, PyTorch and JAX.

The project offers tutorials, documentation and a community forum.

Who it's for

Scientists, researchers and students who apply AI to chemistry and life sciences.

Can I use it without coding?

Developers only. It's a Python library; you need programming skills to use it. New to this? Start here.

Can I run it?

Cost
FreeNothing to pay or sign up for.
Privacy
Runs on your own device: your data stays with you
API key
Not needed

Try it

Using Claude Code, Cursor or another AI coding assistant? Paste the prompt and it will walk you through the setup.New to this?

Before you install

  • Only download from the official GitHub page. Copies with similar names exist for many popular projects.
  • License (MIT): Very permissive: free to use, change and share, including for business.
  • More on staying safe

Where people are talking about it