Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more
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A computer algebra system written in pure Python
AlphaFold 3 inference pipeline.
Efficiently computes derivatives of NumPy code.
- autograd
- automatic-differentiation
- numpy
- python
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
- drug-discovery
- quantum-chemistry
- deep-learning
- biology
Genetic Algorithm, Particle Swarm Optimization, Simulated Annealing, Ant Colony Optimization Algorithm,Immune Algorithm, Artificial Fish Swarm Algorithm, Differential Evolution and TSP(Traveling salesman)
- genetic-algorithm
- pso
- particle-swarm-optimization
- tsp
A PyTorch Library for Accelerating 3D Deep Learning Research
- pytorch
- 3d-deep-learning
- neural-networks
- differentiable-rendering
3D visualization and mesh analysis for science and engineering
- vtk
- python
- visualization
- 3d
PennyLane is an open-source quantum software platform for quantum computing, quantum machine learning, and quantum chemistry. Create meaningful quantum algorithms, from inspiration to implementation.
NSGA2, NSGA3, R-NSGA3, MOEAD, Genetic Algorithms (GA), Differential Evolution (DE), CMAES, PSO
- optimization
- multi-objective-optimization
- nsga2
- nsga3
Brian is a free, open source simulator for spiking neural networks.
- python
- neuroscience
- science
- differential-equations
Python package for graph neural networks in chemistry and biology
- deep-learning
- graph-neural-networks
- dgl
- cheminformatics
FiPy is a Finite Volume PDE solver written in Python
- scientific-computing
- scientific-computing-with-python
- phase-field
- materials-science
A dependency-free cross-platform swiss army knife for PDB files.
- python
- protein
- pdb
- bioinformatics
Solve automatic numerical differentiation problems in one or more variables.
zoofs is a python library for performing feature selection using a variety of nature-inspired wrapper algorithms. The algorithms range from swarm-intelligence to physics-based to Evolutionary. It's easy to use , flexible and powerful tool to reduce your feature size.
- machine-learning
- python
- evolutionary-algorithms
- genetic-algorithm
Source code of the Theoretical Physics Reference online book
High performance computational platform in Python for the spectral Galerkin method
- spectral-methods
- galerkin
- fenics
- turbulence
The World's Most Comprehensive, Authoritative, and Structured Open Source Data Source Knowledge Base
- mcp
- data-sources
- ai
- awesome-list
Safe Bayesian Optimization
- gaussian-processes
- optimization
- robotics
- reinforcement-learning
Nellie: Automated organelle segmentation, tracking, and hierarchical feature extraction in 2D/3D live-cell microscopy
- biology
- fluorescence
- image-analysis
- image-processing
MCP server for spatial transcriptomics analysis through natural language interfaces.
- bioinformatics
- cell-communication
- deconvolution
- machine-learning
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
Small size matrix handling module with a few linear algebra operations specifically for MicroPython (Python3)