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Tags: Science and math
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313–336 of 356 · 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

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]

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.

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

  • autoencoder
  • imputation
  • integration
  • multimodal