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145–168 of 173 · 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

Prompt-injection firewall for LLM applications — 33 input detectors, 9 output scanners, federated ed25519-signed threat-intel feed. Apache 2.0, 1040 tests, F1 96.0% with 0% false positives. Docker, GitHub Action, LangChain/LlamaIndex/CrewAI integrations.

Generative models for transcriptomic-driven or protein-driven molecular design (PaccMann^RL).

  • deep-reinforcement-learning
  • generative-model
  • vae
  • molecule-generation