QBioFusion-QSAR: Morgan-Anchored Quantum Multiple Kernel Learning for Small-Data Ligand Classification
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 kernel constructed from fold-local components derived from RDKit and Mordred descriptors and Deep-PK features. Linear and radial basis function descriptor kernels are included as classical controls. On the 54-molecule PsychLight-A benchmark, Morgan/Tani...
| Authors | Azadeh Alavi, Fatemeh Kouchmeshki, Muhammad Usman et al. |
|---|---|
| Primary category | physics.chem-ph |
| Published | 19 June 2026 |
| Last updated at source | 19 June 2026 |
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