/tools/torchdrug

torchdrug

DeepGraphLearning/torchdrug

1,563 stars217 forksPythonWebsiteAdded February 4, 2026
summary

TorchDrug is a PyTorch-based machine learning toolbox tailored for drug discovery, enabling users to predict molecular properties and work with graph-structured data. It provides a range of datasets and models for various tasks in molecular machine learning.

description

A powerful and flexible machine learning platform for drug discovery

topics

pytorchdeep-learninggraph-neural-networksdrug-discovery

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