⚗ A package useful for chemistry written in Python
- chemistry
- physical-chemistry
- chemical-kinetics
- chemical-formulas
Repository Index
70,234 visible repositories in the index
97–120 of 236 · Most stars
FiPy is a Finite Volume PDE solver written in Python
- scientific-computing
- scientific-computing-with-python
- phase-field
- materials-science
Module for statistical learning, with a particular emphasis on time-dependent modelling
- machine-learning
- python
- point-process
- optimization
DiffSharp: Differentiable Functional Programming
- machine-learning
- tensor
- dotnet
- autodiff
Spatial Single Cell Analysis in Python
- single-cell-rna-seq
- single-cell-genomics
- spatial-transcriptomics
- spatial-analysis
Simulate Functional Mock-up Units (FMUs) in Python
- fmi
- python
- fmi-standard
2D/3D simplicial mesh generator interface for Python (Triangle, TetGen, gmsh)
- python
- mesh-generation
- scientific-computing
- triangle
🎯 A comprehensive gradient-free optimization framework written in Python
- metaheuristics
- optimization
- optimization-algorithms
- python
Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
A Python platform to perform parallel computations of optimisation tasks (global and local) via the asynchronous generalized island model.
- optimization
- optimization-algorithms
- optimization-methods
- optimization-problem
A Euclidean diffusion model for structure-based drug design.
- ddpm
- drug-design
- equivariance
- generative-model
A library provides spatial data and geometric algorithms
- geometry-library
- gis
- geospatial
- golang
A Python native dynamical system simulation framework in the block diagram paradigm.
- blockdiagram
- control-systems
- hierarchical-modeling
- nonlinear-dynamics
Large collection of number systems providing custom arithmetic for mixed-precision algorithm development and optimization for AI, Machine Learning, Computer Vision, Signal Processing, CAE, EDA, control, optimization, estimation, and approximation.
- arithmetic
- integer-arithmetic
- fixed-point-arithmetic
- rational-arithmetic
Official repository for the ProteinGym benchmarks
- benchmark
- computational-biology
- protein
- protein-design
Dense and sparse linear algebra library for Ruby via SciRuby
Sequential regulatory activity predictions with deep convolutional neural networks.
Advanced date, time and interval library for Java with sun/moon-astronomy and calendars like Chinese, Coptic, Ethiopian, French Republican, Hebrew, Hijri, Historic Christian, Indian National, Japanese, Julian, Korean, Minguo, Persian, Thai, Vietnamese
- java
- time4j
- calendar
- interval
Tools for computational pathology
- machine-learning
- digital-pathology
- computational-pathology
- biomedical-image-processing
The fastest automatic differentiation library for C++, with Python bindings. Forward, adjoint and higher-order derivatives, checkpointing, Eigen support and JIT. Reproducible benchmarks against CppAD, Adept and autodiff.
- automatic-differentiation
- aad
- algorithmic-differentiation
- autodiff
Exascale multiphase flow solver — 2025 Gordon Bell Prize Finalist | 200T grid points on 43K+ GPUs
- gpu
- exascale
- cfd
- fortran
A Rust port of NVIDIA's SMLib B-rep kernel (CAD subset): safe, deterministic, wasm-compatible
Iterative Linear Quadratic Regulator with auto-differentiatiable dynamics models
- trajectory-optimization
- differential-dynamic-programming
- theano
- dynamics-models
A simple script for fracturing polygons. Also adds nice helper functions for polygons like calculateArea, triangulate, getRandomPointsInPolygon, getBoundingRect)
- gdscript
- polygon2d-fracture
- godot-engine
- godot