A powerful and flexible machine learning platform for drug discovery
TorchDrug is a machine learning platform designed for drug discovery, covering techniques from graph machine learning (graph neural networks, geometric deep learning & knowledge graphs), deep generative models to reinforcement learning. It provides a comprehensive and flexible interface to support rapid prototyping of drug discovery models in PyTorch.
$ pip install torchdrug
Key Features
Minimal Domain Knowledge
Build and train machine learning models for drug discovery with minimal domain knowledge.
Datasets and Building Blocks
Empower fast iteration of ideas by a large collection of common datasets and building blocks.
Comprehensive Benchmarks
Benchmarks provide a systematic comparison of deep learning architectures for drug discovery.
Scalable Training and Inference
Seamlessly scale models to multiple CPUs, multiple GPUs, or even distributed settings.
