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targetdiff
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targetdiff

The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)

by guanjq · GitHub
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ai-for-sciencediffusion-modelsdrug-designPython
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Generate and predict molecular structures using a specialized 3D diffusion model for drug design.

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2026-07-202026-08-31
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📄 About

The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)

targetdiff has 344 stars on GitHub. It has been forked 53 times. targetdiff is written mainly in Python. It has been in active development since 2023. Its main topics are ai-for-science, diffusion-models, drug-design, equivariant-networks.

Frequently asked questions

What is targetdiff?

The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)

Is targetdiff open source?

targetdiff is an open-source project.

Is targetdiff free?

Yes. targetdiff is free and open source — you can use, modify and self-host it.

What language is targetdiff written in?

targetdiff is written mainly in Python.

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