scientific-computing

Primary repository for the Trilinos Project

Owl - OCaml Scientific Computing @ https://ocaml.xyz

PDEBench: An Extensive Benchmark for Scientific Machine Learning

Eliot: the logging system that tells you *why* it happened

OpenCL integration for Python, plus shiny features

An AI co-scientist running on your desktop. Claude Science but better.

Open-source, local-first desktop AI research workbench for scientific computing with Python/R, MCP bioinformatics tools, SSH/WSL/GPU runtimes, and OpenAI/Anthropic models.

C++ Mathematical Expression Parsing And Evaluation Library https://www.partow.net/programming/exprtk/index.html

[CONTRIBUTORS WELCOME] Generalized Additive Models in Python

OpenHPC Integration, Packaging, and Test Repo

Comprehensive optical design, optimization, and analysis in Python, including GPU-accelerated and differentiable ray tracing via PyTorch.

A comprehensive library for machine learning and numerical computing. Apply Machine Learning with Rust leveraging first principles.

C++ library for solving large sparse linear systems with algebraic multigrid method

Geant4 toolkit for the simulation of the passage of particles through matter - NIM A 506 (2003) 250-303

Knee point detection in Python :chart_with_upwards_trend:

⚡ Datoviz: high-performance GPU rendering for scientific data visualization

Evidence-constrained commercialization assessment: deterministic retrieval, a six-stage LLM workflow, auditable scores and checkpoint recovery. Qwen / DeepSeek / OpenAI / Claude.

AMReX: Software Framework for Block Structured AMR

A library for solving differential equations using neural networks based on PyTorch, used by multiple research groups around the world, including at Harvard IACS.

Learn Julia the hard way!

OpenCL for Rust

Rust numeric library with high performance and friendly syntax

VexCL is a C++ vector expression template library for OpenCL/CUDA/OpenMP

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake, Bolz, et al. (2025), https://doi.org/10.1093/nar/gkaf361

Video Processing in Python

Advanced and Fast Data Transformation in R

Official development repository for SUNDIALS - a SUite of Nonlinear and DIfferential/ALgebraic equation Solvers. Pull requests are welcome for bug fixes and minor changes.

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

Simulation and Parameter Estimation in Geophysics - A python package for simulation and gradient based parameter estimation in the context of geophysical applications.