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Tags: Science and math
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361–384 of 434 · Most stars

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

A weather server supporting Campbell Scientific and Davis Instruments stations with lots of data-sharing options

Deciphering cell-cell communication from spatially resolved transcriptomic data at single-cell resolution with subgraph-based attentional graph neural network

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 implementation of Shor's algorithm written in Python calling Q# for the quantum part

  • qsharp
  • python3

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

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