Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
- drug-discovery
- quantum-chemistry
- deep-learning
- biology
Repository Index
81,588 visible repositories in the index
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Official repository for the Boltz biomolecular interaction models
- binding-prediction
- drug-discovery
- protein-structure
Public development project of the LAMMPS MD software package
- molecular-dynamics
- lammps
- simulation
- kokkos
Graphormer is a general-purpose deep learning backbone for molecular modeling.
- graph
- transformer
- deep-learning
- ai4science
A deep learning package for many-body potential energy representation and molecular dynamics
- deep-learning
- molecular-dynamics
- deepmd
- lammps
OpenMM is a toolkit for molecular simulation using high performance GPU code.
- simulation
- molecular-dynamics
Open-source foundation of the user-sponsored PyMOL molecular visualization system.
Python package for compiling and analyzing quantum algorithms to simulate electronic structures.
- quantum-computing
- quantum-chemistry
- quantum-algorithms
- quantum-programming-language
MDAnalysis is a Python library to analyze molecular dynamics simulations.
- molecular-dynamics
- python
- science
- trajectory-analysis
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
- diffusion-models
- docking
- binding
- computational-biology
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
- chemistry
- chemical-data
- cheminformatics
- c-plus-plus
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
- quantum-chemistry
- c-plus-plus
- python
- computational-chemistry
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
- drug-repurposing
- deep-learning
- drug-target-interactions
- toolkit
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
- machine-learning
- generative-models
- drug-discovery
- benchmark
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
An open library for the analysis of molecular dynamics trajectories
- molecular-dynamics
- python
- mdtraj
- rmsd
⚗ A package useful for chemistry written in Python
- chemistry
- physical-chemistry
- chemical-kinetics
- chemical-formulas
The Chemistry Development Kit
- code4lib
- chemistry
- java
- cheminformatics
Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
A Euclidean diffusion model for structure-based drug design.
- ddpm
- drug-design
- equivariance
- generative-model
Benchmarks for generative chemistry
Deep Reinforcement Learning for de-novo Drug Design
- deeplearning
- reinforcement-learning
- cheminformatics
- molecular-modeling
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
- ai-for-science
- diffusion-models
- drug-design
- equivariant-networks