Official repository for the ProteinGym benchmarks
- benchmark
- computational-biology
- protein
- protein-design
Repository Index
47,133 repositories indexed
121–144 of 271 · Most stars
A Practical and Efficient NCBI Taxonomy Toolkit, also supports creating NCBI-style taxdump files for custom taxonomies like GTDB/ICTV
- bioinformatics
- taxonomy
- cross-platform
- lineage
Ruby/Numo::NArray - New NArray class library
- numo
- narray
- ruby
- ruby-numo
Tools for computational pathology
- machine-learning
- digital-pathology
- computational-pathology
- biomedical-image-processing
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
- cookiecutter
- python-packages
- molecular-sciences
- conda-environment
A C++14-compatible physical units library with no dependencies and a single-file delivery option. Emphasis on safety, accessibility, performance, and developer experience.
- cpp
- cpp14
- cpp14-library
- dimensional-analysis
C Implementation of 1D and 2D Wavelet Transforms (DWT,SWT and MODWT) along with 1D Wavelet packet Transform and 1D Continuous Wavelet Transform.
- wavelets
- dwt
- continuous-wavelet-transform
- wavelet-packet-trees
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
Parsers and algorithms for computational chemistry logfiles
- python
- computational-chemistry
- quantum-chemistry
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
V library to develop Artificial Intelligence and High-Performance Scientific Computations
- v
- hacktoberfest
- linear-algebra
- optimization
Quantum Computer Library for Everyone
- quantum
- python
- quantum-computing
- quantum-algorithms
Neural networks toolbox focused on medical image analysis
- python
- keras
- convolutional-neural-networks
- brain
Math.NET Symbolics
- computer-algebra
- mathnet
- dotnet
- fsharp
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
- ai-for-science
- diffusion-models
- drug-design
- equivariant-networks
Produce a sharp image of a planetary system object (moon, sun, planets) from many seeing-affected frames according to the "lucky imaging" technique.
pyMOR - Model Order Reduction with Python
- python
- model-reduction
- model-order-reduction
- control-systems
One open-source modeler for structures, heat and fluids, built from scratch in pure Rust: parametric part in, verified results out. Automatic all-hex and tet meshing, our own nonlinear implicit and explicit FEA, heat transfer and lattice Boltzmann CFD — every result checked against theory. For engineers and AI agents alike. Free, forever.
- cae
- cfd
- computational-mechanics
- explicit-dynamics
Ark -- Archetype-based Entity Component System (ECS) for Go.
- ecs
- entity-component-system
- go
- golang
Native R and Python sample-deletion robustness for omics: candidate certificates, minimum deletion bounds, Bioconductor model refits and donor-level pseudobulk
- bioinformatics
- exact-optimization
- metabolomics
- paired-data
City Energy Analyst (CEA) is an open-source urban building energy modeling (UBEM) platform and computation tool for the design of low-carbon and highly efficient cities.
- python
- urban-design
- urban-analytics
- ubem
Descriptor computation(chemistry) and (optional) storage for machine learning