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drug-discovery-ai

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quyunniii / Extrapolatory_Pseudo_Label_Matching_for_OOD_Uncertainty_Based_Rejection

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implementation of EXPLOR: extrapolatory pseudo-label matching for OOD uncertainty-based rejection in ligand-based virtual screening and drug discovery. ACM BCB 2026.

cheminformatics drug-discovery chemoinformatics uncertainty-estimation virtual-screening ood-generalization out-of-distribution-generalization pseudo-label-training drug-discovery-ai
  • Updated May 25, 2026
  • Jupyter Notebook

Zierax / Axiom-Bio

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Axiom-Bio evaluates the possibility of the structure existence. an Evidence Evaluation Engine.

bioinformatics structural-biology computational-biology scientific-computing high-performance-computing logic-programming biophysics real-time-processing ai-safety bioinformatics-algorithms ml-engineering physics-informed-ml drug-discovery-and-development protien-folding deterministic-systems alphafold3 scientific-computing-benchmarking deterministic-ai drug-discovery-ai
  • Updated May 9, 2026

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