Source code for "Multimodal out-of-distribution individual uncertainty quantification enhances binding affinity prediction for polypharmacology" (Nature Machine Intelligence)
machine-learning deep-learning drug-discovery uncertainty-quantification multimodal-learning trustworthy-machine-learning out-of-distribution-generalization polypharmacology protein-language-models binding-affinity-prediction
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Updated
Jan 8, 2026 - Python