torchdrug
Builds and troubleshoots TorchDrug 0.2.1 workflows for molecular graphs
by k-dense-aiFree
Description
torchdrug is an agent skill for building and troubleshooting TorchDrug 0.2.1 workflows on molecular graphs. TorchDrug is a modular PyTorch stack for graph learning in chemistry and biology. A workflow loads a dataset, chooses a representation model, wraps it in a task objective, and then trains and evaluates it with the Engine. The skill covers property prediction, self-supervised pretraining, molecule generation and retrosynthesis. The current official documentation and the latest published release are both 0.2.1, released in July 2023 and rechecked on 1 October 2026. The skill treats newer Python or PyTorch combinations as unverified rather than assuming they work. It begins with a version check, so you inspect the environment before any code is generated or debugged. Because the project has not released for a long time, the skill suggests testing your exact versions before relying on them. Use it for molecular property prediction or generation with graph neural networks in PyTorch. It is part of the k-dense-ai scientific agent skills repository on GitHub, which has about 49,600 stars. The listing shows it as free, and it has about 1,800 installs.…
Highlights
- Molecular graph property prediction
- Self-supervised pretraining
- Molecule generation and retrosynthesis
- Modular dataset, model, task and engine design
- Version check before generating code
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torchdrug FAQ
What is TorchDrug?
A modular PyTorch stack for graph learning on molecules, with datasets, models, tasks and an engine.
Which version is current?
0.2.1, the latest published release, which was released in July 2023.
Does it work on newer Python or PyTorch?
The skill treats newer combinations as unverified rather than assuming compatibility.
What tasks does it cover?
Property prediction, self-supervised pretraining, molecule generation and retrosynthesis.
How do I install it?
Run npx skills add https://github.com/k-dense-ai/scientific-agent-skills --skill torchdrug.
Is it checked for security?
Its security audits show passes from Gen Agent Trust Hub, Socket and Snyk.
What are the best torchdrug alternatives?
Popular alternatives to torchdrug include pytorch-patterns, metal-kernel and pr-review. See all torchdrug alternatives