Practical volume computation and sampling in high dimensions
- geometry
- statistics
- polyhedral-computations
- random-walk
Repository Index
47,133 repositories indexed
49–72 of 77 · Most stars
A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.
A dataset, API, and parser for USDA plant hardiness zones.
- usda
- api
- plants
- farm
LLM for Drug Editing, ICLR 2024
- chatgpt
- conversation
- drug
- drug-discovery
A framework for high-performance domain decomposition methods.
- c-plus-plus
- linear-algebra
- python
- fortran
TransformerCPI: Improving compound–protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments(BIOINFORMATICS 2020) https://doi.org/10.1093/bioinformatics/btaa524
- self-attention
- compound-protein-interaction
- transformercpi
- structure-free-virtual-sreening
Interpretable bilinear attention network with domain adaptation improves drug-target prediction.
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
- cheminformatics
- dft-calculations
- automation
- feature
A Swift port of the Cassowary linear constraint solver
- cassowary
- constraint-solver
- swift
:dart: Accurate sums and dot products for Python.
- mathematics
- numerical-methods
- engineering
- accuracy
Variations on Kirby & Paris' hydra battles and other entertaining math in Coq (collaborative, documented, includes exercises) [maintainer=@Casteran]
- coq
- hydra-battles
- ordinal-notations
- formal-proofs
C# math expression library with symbolic computation support
- csharp
- dotnet
- expression-parser
- math
Adaptive Graph Attention Auto-encoder for Spatial Domain Identification of Spatial Transcriptomics
An extensible .NET genetic algorithm library for optimization and artificial intelligence - Evolutionary computation and complex problem solving made simple
- artificial-intelligence
- csharp
- dotnet
- evolutionary-algorithm
Graph Theory [maintainers=@chdoc,@damien-pous]
- coq
- graph-theory
- mathcomp
- docker-coq-action
MCP server for spatial transcriptomics analysis through natural language interfaces.
- bioinformatics
- cell-communication
- deconvolution
- machine-learning
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
NASA/JPL SPICE Toolkit for C – patched for cross-platform compatibility
- astronomy
- astronomical-algorithms
- celestial-mechanics
- nasa
Generic 2D grid
- astar-algorithm
- dda-algorithm
- dejkstra
- golang
Accurate segmentation of bacterial microscope images using deep learning synthetically generated image data.
- microscopy
- image-processing
- segmentation
- biology
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
Quantum randomness source using the ANU hardware QRNG
- random-number-generators
- quantum-mechanics
Mathpaqs: a collection of mathematical packages in pure Ada
- ada
- ada-language
- math-library
- ada-library