Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more
Repository Index
47,133 repositories indexed
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AI Toolkit for Healthcare Imaging
- healthcare-imaging
- deep-learning
- medical-image-computing
- medical-image-processing
🔩 Like builtins, but boltons. 250+ constructs, recipes, and snippets which extend (and rely on nothing but) the Python standard library. Nothing like Michael Bolton.
- python
- utilities
- cache
- data-structures
Manipulation and analysis of geometric objects
Official repository for the Boltz biomolecular interaction models
- binding-prediction
- drug-discovery
- protein-structure
Eclipse SUMO is an open source, highly portable, microscopic and continuous traffic simulation package designed to handle large networks. It allows for intermodal simulation including pedestrians and comes with a large set of tools for scenario creation.
- traffic
- simulation
- transport
NSGA2, NSGA3, R-NSGA3, MOEAD, Genetic Algorithms (GA), Differential Evolution (DE), CMAES, PSO
- optimization
- multi-objective-optimization
- nsga2
- nsga3
Message Passing Neural Networks for Molecule Property Prediction
- machine-learning
- chemistry
- neural-networks
- drug-discovery
QuTiP: Quantum Toolbox in Python
- qutip
- python
- quantum-toolbox
- quantum
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
Open-source GNSS + inertial navigation, sensor fusion simulator. Motion trajectory generator, sensor models, and navigation
- inertial-navigation-systems
- gnss
- gps
- imu
Fast NumPy array functions written in C
- c
- python
- numpy
- fast
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
3D medical imaging reconstruction software
- dicom
- dicom-viewer
- magnetic-resonance-imaging
- medical-image-processing
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
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
A Free and Open Source Python Library for Multiobjective Optimization
- optimization
- multiobjective
- evolutionary
- algorithm
An elegant Python interface for visualization on the web platform to interactively generate insights into multidimensional images, point sets, and geometry.
- itk
- insight-toolkit
- jupyter
- jupyter-widget
Automated Attack Simulation in the Cloud, complete with detection use cases.