Official repository for the Boltz biomolecular interaction models
- binding-prediction
- drug-discovery
- protein-structure
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An ansible-native testing framework for collections, playbooks, and roles with configurable workflows for testing any system or service
- python
- ansible
- testing
- testing-framework
Message Passing Neural Networks for Molecule Property Prediction
- machine-learning
- chemistry
- neural-networks
- drug-discovery
Graphormer is a general-purpose deep learning backbone for molecular modeling.
- graph
- transformer
- deep-learning
- ai4science
Toward High-Accuracy Open-Source Biomolecular Structure Prediction.
- ai4science
- research
A deep learning package for many-body potential energy representation and molecular dynamics
- deep-learning
- molecular-dynamics
- deepmd
- lammps
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
- materials
- science
- materials-science
- materials-informatics
Chai-1, SOTA model for biomolecular structure prediction
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
- diffusion-models
- docking
- binding
- computational-biology
Biological foundation modeling from molecular to genome scale
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
An open library for the analysis of molecular dynamics trajectories
- molecular-dynamics
- python
- mdtraj
- rmsd
Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
Molecular Processing Made Easy.
- python
- molecule
- rdkit
- drug-discovery
a molecular descriptor calculator
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
- cookiecutter
- python-packages
- molecular-sciences
- conda-environment
The repository host gives no description.
This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data
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
Open Frontier Biomolecular Intelligence
Associated Repository for "Translation between Molecules and Natural Language"
A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.