xfold

Trainable, memory-efficient PyTorch reproduction and retraining of AlphaFold2 providing new insights into its learning dynamics and out-of-distribution generalization; widely used as the open-source AlphaFold2 backbone underpinning many downstream protein structure prediction and design pipelines (Columbia AlQuraishi Lab & OpenFold Consortium, Nature Methods 2024)

Powerful and flexible machine learning platform for drug discovery, providing comprehensive tools for molecular property prediction, generative models, knowledge graph reasoning, and reaction prediction with PyTorch backend (1.5K+ stars)

Graph neural network library for PyTorch enabling molecular modeling, materials discovery, protein interaction networks, and scientific knowledge graph learning (23.7k+ stars)

Protein structure prediction

AlphaFold 3 inference pipeline for unified biomolecular structure prediction of proteins, nucleic acids, small molecules, ions, and post-translational modifications (Google DeepMind, Nature 2024)

NVIDIA and King's College London's open-source AI toolkit for healthcare imaging, providing foundational frameworks for medical image annotation (MONAI Label), training (MONAI Core), and deployment (MONAI Deploy) across radiology, pathology, and endoscopy (8K+ stars, Apache 2.0)