Graph Neural Network Library for PyTorch
- pytorch
- geometric-deep-learning
- graph-neural-networks
- deep-learning
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Drench yourself in Deep Learning, Reinforcement Learning, Machine Learning, Computer Vision, and NLP by learning from these exciting lectures!!
- machine-learning
- deep-learning
- deep-neural-networks
- pattern-recognition
StellarGraph - Machine Learning on Graphs
- graphs
- machine-learning
- machine-learning-algorithms
- graph-convolutional-networks
Python package for graph neural networks in chemistry and biology
- deep-learning
- graph-neural-networks
- dgl
- cheminformatics
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
- deep-learning
- pytorch
- deep-chemistry
- graph-neural-network
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
- ai-aided-drug-discovery
- awesome
- drug-discovery
- molecular-docking
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
- alphafold3
- docking
- drug-design
- drug-discovery
3D shape analysis using deep learning
- cancer-biology
- cell-biology
- deep-learning
- geometric-deep-learning