Repository Index

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

• drug-discovery
• quantum-chemistry
• deep-learning
• biology

Message Passing Neural Networks for Molecule Property Prediction

• machine-learning
• chemistry
• neural-networks
• drug-discovery

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

• diffusion-models
• docking
• binding
• computational-biology

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

• drug-repurposing
• deep-learning
• drug-target-interactions
• toolkit

Official Repository for the Uni-Mol Series Methods

• molecular-modeling
• pre-trained-model
• pretraining
• deep-learning

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

• machine-learning
• generative-models
• drug-discovery
• benchmark

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

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

• computational-chemistry
• computational-biology
• deep-learning
• deep-neural-networks

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

• deep-learning
• chemistry
• neural-network
• biology

A Euclidean diffusion model for structure-based drug design.

• ddpm
• drug-design
• equivariance
• generative-model

Deep Reinforcement Learning for de-novo Drug Design

• deeplearning
• reinforcement-learning
• cheminformatics
• molecular-modeling

Descriptor computation(chemistry) and (optional) storage for machine learning

ChemML is a machine learning and informatics program suite for the chemical and materials sciences.

• quantum-mechanics
• materials-informatics
• data-science
• machine-learning

Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.

• cheminformatics
• dft-calculations
• automation
• feature

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

chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models