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Tags: Science and math
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97–120 of 127 · Most stars

A .NET library that provides fast, accurate and automatic differentiation (computes derivative / gradient) of mathematical functions.

Cumo (pronounced like "koomo") is CUDA aware numerical library whose interface is highly compatible with Ruby Numo

  • ruby
  • cuda
  • numo
  • scicentific-computing

The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.

C# math expression library with symbolic computation support

  • csharp
  • dotnet
  • expression-parser
  • math

Elixir library implementing a parallel matrix multiplication algorithm and other utilities for working with matrices. Used for benchmarking computationally intensive concurrent code.

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

Java Scientific Computing Library - Signal Processing, FFT, Filters, PSD, DCT, SciPy-like APIs for JVM & Android used in Machine Learning and Data Science.

Computer Algebra for microcontrollers using https://github.com/micropython/micropython

Official implementation of JAMIE, Joint variational Autoencoders for Multimodal Imputation and Embedding

  • autoencoder
  • imputation
  • integration
  • multimodal