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JupyterLab computational environment.

BootLoops 1.0: certified computational tools and house engines for exact and high-precision physics and quantitative science, built to be driven by LLM agents. MIT; docs CC BY 4.0.

An open source extension that connects AI agents to computational notebooks in JupyterLab.

A comprehensive library for computational molecular biology

Open finite element infrastructure for nonlinear computational mechanics.

DIPY is the paragon 3D/4D+ medical imaging library in Python. Contains generic methods for spatial normalization, signal processing, machine learning, statistical analysis and visualization of medical images. Additionally, it contains specialized methods for computational anatomy including diffusion, perfusion and structural imaging.

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

CasADi is a symbolic framework for numeric optimization implementing automatic differentiation in forward and reverse modes on sparse matrix-valued computational graphs. It supports self-contained C-code generation and interfaces state-of-the-art codes such as SUNDIALS, IPOPT etc. It can be used from C++, Python, Matlab/Octave, Julia or Javascript

A workflow language for data-driven computational pipelines

music21: a Toolkit for Computer-Aided Musical Analysis and Computational Musicology

Parsers and algorithms for computational chemistry logfiles

Main development repository for GAP - Groups, Algorithms, Programming, a System for Computational Discrete Algebra

A Curated List of Computational Biology Datasets Suitable for Machine Learning

Summer Institutes in Computational Social Science

Create beautiful, publication-quality books and documents from computational content.

Tools for computational pathology

Computational geometry in Julia

NMA Computational Neuroscience course

Computational Fluid Dynamics in JAX

Computational Geometry library written in Rust

Interactive computational book on multibody dynamics

Lecture material for machine learning applied to computational fluid mechanics

Scientific Computational Imaging COde

NGC-Learn: Computational Neuroscience and NeuroAI in Python

A list of awesome resources for Computational Social Science

PicoGK is a compact and robust geometry kernel for Computational Engineering

Agentic framework for computational chemistry and materials science workflows

A carefully curated collection of high-quality libraries, projects, tutorials, research papers, and other essential resources focused on Mechanistic Interpretability, a growing subfield in machine learning interpretability research that aims to reverse-engineer neural networks into understandable computational components.

A generalized computational framework for biomolecular modeling.

ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.