Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
- drug-discovery
- quantum-chemistry
- deep-learning
- biology
Repository Index
73,362 visible repositories in the index
1–24 of 41 · Most stars
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
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
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
WebGL accelerated JavaScript molecular graphics library
- molecular-graphics
- molecular-modeling
- computational-biology
- computational-chemistry
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
- machine-learning
- generative-models
- drug-discovery
- benchmark
Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.
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
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
⚗ 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)
Molecular Processing Made Easy.
- python
- molecule
- rdkit
- drug-discovery
A Euclidean diffusion model for structure-based drug design.
- ddpm
- drug-design
- equivariance
- generative-model
bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.
- huggingface
- bert
- chemical-modelling
- chemical-smiles-data
a molecular descriptor calculator
Deep Reinforcement Learning for de-novo Drug Design
- deeplearning
- reinforcement-learning
- cheminformatics
- molecular-modeling