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Transform geospatial relations into graphs for Graph Neural Networks and spatial network analysis

  • network-analysis
  • spatial-analysis
  • geographical-information-system
  • graph-neural-networks

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