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Senior Capstone Project: Graph-Based Product Recommendation
Resource scheduling and cluster management for AI
Working with molecular structures in pandas DataFrames
Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science
Flexible and powerful data analysis / manipulation library for Python, providing labeled data structures similar to R data.frame objects, statistical functions, and much more
Benchmark datasets, data loaders, and evaluators for graph machine learning
Official Python client for accessing ChEMBL API
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
StellarGraph - Machine Learning on Graphs
Repository for benchmarking graph neural networks (JMLR 2023)
Hierarchical Generation of Molecular Graphs using Structural Motifs
Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
Milvus is a high-performance, cloud-native vector database built for scalable vector ANN search
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
A deep learning package for many-body potential energy representation and molecular dynamics