MolPaQ: Modular Quantum-Classical Patch Learning for Interpretable Molecular Generation

Syed Rameez Naqvi; Lu Peng

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arXiv · 2604.08575

MolPaQ: Modular Quantum-Classical Patch Learning for Interpretable Molecular Generation

Syed Rameez Naqvi·Lu Peng

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Abstract

Molecular generative models must jointly ensure validity, diversity, and property control, yet existing approaches typically trade off among these objectives. We present MOLPAQ, a modular quantum-classical generator that assembles molecules from quantum-generated latent patches. A \b{eta}-VAE pretrained on QM9 learns a chemically aligned latent manifold; a reduced conditioner maps molecular descriptors into this space; and a parameter-efficient quantum patch generator produces entangled node embeddings that a valence-aware aggregator reconstructs into valid molecular graphs. Adversarial fine-tuning with a latent critic and chemistry-shaped reward yields 100\% RDKit validity, 99.75\% novelty, and 0.905 diversity. Beyond aggregate metrics, the pretrained quantum generator, steered by the conditioner, improves mean QED by approx. 2.3\% and increases aromatic motif incidence by approx. 10-12\% relative to a parameter-matched classical generator, highlighting its role as a compact topology-shaping operator.

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Syed Rameez Naqvi, Lu Peng. 2026-03-27. MolPaQ: Modular Quantum-Classical Patch Learning for Interpretable Molecular Generation. https://arxiv.org/abs/2604.08575

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