Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
- alphafold3
- docking
- drug-design
- drug-discovery
Repository Index
47,133 repositories indexed
289–312 of 347 · Most stars
NASA/JPL SPICE Toolkit for C – patched for cross-platform compatibility
- astronomy
- astronomical-algorithms
- celestial-mechanics
- nasa
A weather server supporting Campbell Scientific and Davis Instruments stations with lots of data-sharing options
CancerFoundation: A single-cell RNA sequencing foundation model to decipher drug resistance in cancer
- cancer
- foundation-model
- single-cell
Qurry (was) a prototype for a functional quantum programming language. It incorporated many aspects of functional programming (Haskell, Clojure), but also took standard design philosophies from C++, Python, and other "traditional" languages. [category: quantum]
A metaheuristic optimization framework
- optimization
- optimization-algorithms
- optimization-methods
- genetic-algorithm
A Swift Playground visualizing gravity based on Einstein's Theory of General Relativity
Generic 2D grid
- astar-algorithm
- dda-algorithm
- dejkstra
- golang
A pure Crystal Vector Math library
- crystal
- vector
- quaternion
Fast, deterministic cell-type deconvolution for million-bin spatial transcriptomics
- bioinformatics
- cell-type-deconvolution
- computational-biology
- deconvolution
Decimal handling as value object instead of plain strings or floats.
PyTorch implementation of "TGSA: Protein-Protein Association-Based Twin Graph Neural Networks for Drug Response Prediction with Similarity Augmentation"
Nova DSO Tracker is an open-source Flask application for astrophotographers, providing real-time tracking of deep-sky objects' altitude, observability prediction, and integration with Stellarium and SIMBAD databases.
ODE system solver made simple. For IVPs (initial value problems).
- runge-kutta-fehlberg
- runge-kutta
- simulation
- ode-solver
An ordinary differential equation solving library in golang.
- ode
- solving-library
- multivariate
- differential-equations
Data logistics system enabling real-time pathogen surveillance. Built for the Seattle Flu Study.
- postgres
- postgresql
- python
- infectious-disease
Ruby client for interacting with the NASA (POWER) Agroclimatology Web Resource
- solar-radiation
- nasa
- agriculture
- ruby
Workbench for practical machine learning in Ruby.
- machine-learning
- machine-learning-algorithms
- neural-network
- neural-networks
Lisp Linear Algebra
- common-lisp
- linear-algebra
Satellite prediction library for crystal using the sgp4 model
- sgp4
- crystal
- satellite
- satellite-prediction
Crystal implementation of "K-Dimensional Tree" and "N-Nearest Neighbors"
- crystal
- k-dimensional
- data-structures
- tree-structure
Coq formalization of algorithms due to Tarjan and Kosaraju for finding strongly connected graph components using Mathematical Components and SSReflect [maintainers=@CohenCyril,@palmskog]
- coq
- mathcomp
- ssreflect
- tarjan-algorithm
A collection of general utility and mathematical functions for GameMaker Studio 2 (Version 2.3).
Quartz - A Crystal Modeling & Simulation framework
- quartz
- simulation
- modeling
- pdevs