N-D labeled arrays and datasets in Python
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Mesa is an open-source Python library for agent-based modeling, ideal for simulating complex systems and exploring emergent behaviors.
- mesa
- agent-based-modeling
- agent-based-simulation
- simulation-framework
3D visualization and mesh analysis for science and engineering
- vtk
- python
- visualization
- 3d
Python library for loading and using triangular meshes.
- mesh
- triangular-meshes
- geometry
- python
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.
Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2
- pytorch
- protein-structure
- alphafold2
Code for running RFdiffusion
NSGA2, NSGA3, R-NSGA3, MOEAD, Genetic Algorithms (GA), Differential Evolution (DE), CMAES, PSO
- optimization
- multi-objective-optimization
- nsga2
- nsga3
POT : Python Optimal Transport
- optimal-transport
- numerical-optimization
- machine-learning
- emd
Adaptive Experimentation Platform
Fast numerical array expression evaluator for Python, NumPy, Pandas, PyTables and more
Message Passing Neural Networks for Molecule Property Prediction
- machine-learning
- chemistry
- neural-networks
- drug-discovery
PyWavelets - Wavelet Transforms in Python
- wavelets
- wavelet-transform
- signal-processing
- image-processing
Optax is a gradient processing and optimization library for JAX.
This package contains deep learning models and related scripts for RoseTTAFold
A python module for scientific analysis of 3D data based on VTK and Numpy
- 3d-graphics
- vtk
- 3d
- mesh
Source code of PyGAD, a Python 3 library for building the genetic algorithm and training machine learning algorithms (Keras & PyTorch).
- python
- genetic-algorithm
- optimization
- numpy
QuTiP: Quantum Toolbox in Python
- qutip
- python
- quantum-toolbox
- quantum
An implementation of chunked, compressed, N-dimensional arrays for Python.
- zarr
- ndimensional-arrays
- compressed
- python
Chai-1, SOTA model for biomolecular structure prediction
Deep probabilistic analysis of single-cell and spatial omics data
- scrna-seq
- variational-bayes
- variational-autoencoder
- cite-seq
A set of documented functions for simulating the performance of photovoltaic energy systems.
- solar-energy
- python
- renewable-energy
- renewables
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