Skill UI

Reference for building Graph Neural Networks with PyTorch Geometric, covering data objects, datasets, transforms, convolution layers, lazy initialization, and heterogeneous support so you can quickly tackle node, link, and graph tasks.

TorchDrug is a PyTorch-native toolbox for building graph neural networks tailored to molecules, proteins, and biomedical knowledge graphs, covering property prediction, generation, retrosynthesis, and knowledge graph reasoning with curated datasets and models.

DeepChem is a comprehensive Python library designed for applying machine learning to complex fields like chemistry, materials science, and biology. It enables users to perform molecular property prediction (e.g., ADMET, toxicity), train models using specialized graph neural networks (GNNs), and process diverse molecular formats (SMILES, SDF, FASTA). It provides extensive featurization options, making it foundational for drug discovery and computational chemistry research.

PyTorch Geometric (PyG) is the definitive standard library for building Graph Neural Networks (GNNs) atop PyTorch. It provides specialized data structures for handling diverse graph types, including heterogeneous graphs. The library offers over 60 GNN layer implementations (such as GCN, GAT, GraphSAGE), full support for dataset loading (Planetoid, TUDataset, OGB), and necessary data transformations. It is essential for deep learning tasks involving node classification, graph classification, and link prediction.

TorchDrug is a comprehensive PyTorch-based ML toolbox designed for molecular and protein science. It leverages Graph Neural Networks (GNNs) to tackle complex tasks including molecular property prediction, protein structure modeling, drug-target binding prediction, knowledge graph reasoning, and de novo molecular generation. It provides robust capabilities for accelerating drug discovery research.