QBioFusion-QSAR: Morgan-Anchored Quantum Multiple Kernel Learning for Small-Data Ligand Classification (opens in new tab)

Small quantitative structure-activity relationship (QSAR) studies are difficult when close molecular analogues have different activity labels. This paper asks whether a quantum kernel can add similarity information to a Morgan/Tanimoto fingerprint model, and which molecules account for the change. QBioFusion-QSAR uses quantum multiple kernel learning (QMKL): a support vector machine combines a Morgan/Tanimoto kernel with a quantum fidelity ker...