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Tags: Science and math
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97–120 of 131 · Most stars

Accelerated tensor operations and dynamic neural networks based on reverse mode automatic differentiation for every device that can run Swift - from watchOS to Linux

MAT is library for working with multi-dimensional arrays which supports efficient interfacing to foreign and CUDA code. BLAS and CUBLAS bindings are available.

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

The d-SEAMS C++ core engine

  • molecular-dynamics-simulation
  • molecular-dynamics
  • trajectory-analysis
  • lua

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

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

PyTorch implementation of "TGSA: Protein-Protein Association-Based Twin Graph Neural Networks for Drug Response Prediction with Similarity Augmentation"