Population pharmacokinetic/pharmacodynamic (PK/PD) modeling traditionally relies on classical ordinary differential equations to simulate drug dynamics. In this work, we reformulate a compartmental PK/PD model as an open quantum system and implement it using quantum circuits developed in PennyLane. Four pharmacological compartments (central, peripheral, effect-site, and response) are encoded using twelve qubits, with inter-compartmental transitions represented through controlled quantum operations that emulate stochastic dynamics. The framework is evaluated on Phase 1 clinical data using a quantum-enhanced stochastic approximation expectation-maximization (SAEM) approach. Compared with the classical implementation, the quantum model achieves substantially improved log-likelihood values, indicating stronger statistical fit while preserving identical parameter estimates, thereby validating numerical consistency and model interpretability. The quantum-based optimization converges faster in terms of iterations, although total runtime is increased due to current simulation overhead. The study demonstrates stable large-scale simulation performance and establishes a hybrid quantum-classical approach that maintains biological fidelity while improving statistical modeling capacity. The dataset and problem statement originate from the Quantum Innovation Challenge 2025, and additional details are provided via the associated link.
Population pharmacokinetic/pharmacodynamic (PK/PD) modeling traditionally relies on classical ordinary differential equations to simulate drug dynamics. In this work, we reformulate a compartmental PK/PD model as an open quantum system and implement it using quantum circuits developed in PennyLane. Four pharmacological compartments (central, peripheral, effect-site, and response) are encoded using twelve qubits, with inter-compartmental transitions represented through controlled quantum operations that emulate stochastic dynamics. The framework is evaluated on Phase 1 clinical data using a quantum-enhanced stochastic approximation expectation-maximization (SAEM) approach. Compared with the classical implementation, the quantum model achieves substantially improved log-likelihood values, indicating stronger statistical fit while preserving identical parameter estimates, thereby validating numerical consistency and model interpretability. The quantum-based optimization converges faster in terms of iterations, although total runtime is increased due to current simulation overhead. The study demonstrates stable large-scale simulation performance and establishes a hybrid quantum-classical approach that maintains biological fidelity while improving statistical modeling capacity. The dataset and problem statement originate from the Quantum Innovation Challenge 2025, and additional details are provided via the associated link.
Accurate prediction of binding affinities and efficient lead optimization remain central challenges in computational drug discovery, particularly for complex biological targets characterized by rugged energy landscapes, conformational heterogeneity, and high-dimensional interaction spaces. Classical computational methods—such as molecular docking, force-field–based simulations, and deep learning models—have made substantial progress, yet they often struggle to capture quantum-mechanical effects and long-range correlations critical to molecular recognition. This study explores a quantum-enhanced framework that integrates Variational Quantum Algorithms (VQAs), quantum-inspired Hamiltonian modeling, and hybrid quantum–classical optimization workflows to improve the fidelity and scalability of drug discovery pipelines. By encoding molecular interactions into parameterized quantum circuits, the framework leverages quantum superposition and entanglement to explore complex chemical space more efficiently, enabling refined estimation of binding energies and accelerated identification of high-quality leads. Preliminary simulations indicate that VQA-based estimators outperform classical baselines for challenging protein–ligand systems, reducing prediction error while maintaining computational tractability. These findings highlight the emerging potential of quantum technologies to enable more accurate, data-efficient, and mechanistically grounded drug discovery for next-generation therapeutics.
Abstract Heart disease remains to be a primary cause of death globally, requiring precise and timely predictive methodologies. Traditional machine learning methods that depend exclusively on classical clinical variables frequently have restricted predictive accuracy and do not adequately use the intricate nonlinear interactions present in patient data. This work examines the effectiveness of hybrid quantum-classical models for predicting heart disease by combining classical clinical data with quantum-derived representations via Variational Quantum Classifier (VQC), Estimator, and Sampler models. Twelve hybrid configurations, integrating three quantum feature maps (Z, ZZ, Pauli) with four ansatz architectures (RealAmplitudes, TwoLocal, EfficientSU2, PauliTwoDesign), were assessed inside the PennyLane and Qiskit frameworks. The results indicate that the VQC model in PennyLane reached optimal performance with Z–TwoLocal and ZZ–PauliTwoDesign configurations, achieving accuracy and F1-scores of up to 0.95. The Estimator model consistently produced reliable predictions, with Pauli–EfficientSU2 and Z–TwoLocal attaining accuracies of up to 0.91 and F1-scores of 0.92 across several frameworks. The Sampler model demonstrated 1reasonable performance, with the Pauli–EfficientSU2 configuration achieving an accuracy of 0.65 and an F1-score of 0.73, underscoring the supplementary role of stochastic quantum sampling. The analysis of feature significance indicated that the quantum-derived feature provided the most robust predictive signal, exceeding classical variables like Age, Blood Pressure, and Cholesterol. These findings demonstrate that meticulous alignment of feature maps and ansatz circuits is essential for optimizing model expressivity, convergence, and predictive effectiveness. In summary, hybrid quantum-classical models, especially the Estimator and VQC architectures, significantly improve heart disease prediction, providing a feasible method for precision clinical decision support and potential incorporation into privacy-preserving, multi-institutional healthcare systems.
The optimization of multidrug cancer treatment schedules is a high-dimensional combinatorial optimization problem involving nonlinear tumor dynamics, pharmacokinetic interactions, and stringent toxicity constraints. When exploring large therapeutic search spaces, conventional optimization algorithms often exhibit limited scalability and become trapped in local optima. This simulation study proposes a hybrid quantum-classical optimization framework that employs QA to generate adaptive treatment schedules for precision oncology. The treatment scheduling problem is formulated as a quadratic unconstrained binary optimization (QUBO) model, which encodes drug combinations, dosing intervals, toxicity constraints, and synergistic interactions within an Ising Hamiltonian compatible with D-Wave quantum annealing hardware. Global combinatorial optimization is performed using a D-Wave Advantage quantum annealer, while sequential least squares programming refines continuous dosage parameters under pharmacokinetic and toxicity constraints. Tumor progression is represented using a modified Gompertz growth model coupled with first-order pharmacokinetic dynamics. The proposed framework was evaluated using synthetic Digital Twin datasets generated from clinically realistic pharmacokinetic and tumor growth parameters. Simulation results demonstrated a maximum tumor regression ratio of 0.98 ± 0.02, compared with 0.82 ± 0.05 for standard-of-care protocols, while maintaining a lower cumulative toxicity index (40 ± 5 versus 75 ± 8) and reducing optimization time to less than 2 s for 120-variable scheduling problems. The hybrid framework exhibited near-linear computational scalability and maintained robustness under stochastic dosage perturbations (TRR > 0.95 at σ = 0.25). However, predictive classification performance remained limited (AUC = 0.49), highlighting the need for validation using longitudinal clinical datasets and multimodal patient-specific data. These findings demonstrate the potential of hybrid quantum-classical optimization as a scalable computational framework for adaptive treatment scheduling and personalized precision oncology.
Purpose This study investigates the integration of quantum-enhanced machine learning (QML) into medical image analysis, focusing on classification and feature extraction tasks. It aims to evaluate whether hybrid quantum-classical models can overcome the limitations of traditional machine learning in handling high-dimensional, clinically relevant imaging data. Design/methodology/approach Hybrid architectures combining classical preprocessing with quantum components, specifically variational quantum circuits (VQCs) and quantum kernel methods, were developed and implemented in simulated quantum environments using Qiskit and PennyLane on Google Colab. Publicly available datasets (ChestX-ray14, Brain Tumor MRI and CT Hemorrhage) were preprocessed and encoded into quantum states. Model performance was evaluated against classical baselines (MLP and CNN) using accuracy, precision, recall, F1-score, convergence speed and trainable parameters. Findings Quantum-enhanced models achieved competitive or superior performance compared to classical models with significantly fewer trainable parameters and faster convergence. The Quantum Kernel SVM demonstrated the highest precision (89.1%) and F1-score (88.5%) using only 8 parameters, while VQC models converged up to 2× faster than classical baselines. These results highlight the potential of QML to improve efficiency, robustness and scalability in diagnostic imaging workflows, particularly in resource-constrained or data-limited settings. Research limitations/implications The study relies on simulated quantum environments, which do not capture hardware noise or qubit limitations. Future work will extend to real quantum devices, multimodal data integration and interpretability strategies. Practical implications Quantum kernel methods and lightweight VQC architectures enable faster, resource-efficient diagnostic modeling, making them suitable for clinical environments with limited computational capacity or time-sensitive decision-making needs. Social implications Improving the efficiency and accessibility of medical image analysis has the potential to support faster diagnosis and enhance healthcare delivery, particularly in underserved or resource-limited regions. Originality/value This study provides a practical evaluation of hybrid quantum-classical models applied to multiple real medical imaging datasets in a reproducible simulated environment. It offers an early-stage framework demonstrating how QML techniques can be integrated into existing machine learning pipelines for medical image analysis.
Simulating large-scale coupled-oscillator systems presents substantial computational challenges for classical algorithms, particularly when pursuing first-principles analyses in the thermodynamic limit. Motivated by the quantum algorithm framework proposed by Babbush et al. (2023), we present and implement a detailed quantum circuit construction for simulating one-dimensional spring–mass systems. Our approach incorporates key quantum subroutines, including block encoding, quantum singular value transformation (QSVT), and amplitude amplification, to realize the unitary time-evolution operator associated with simulating classical oscillators dynamics. In the uniform mass–spring setting, our circuit construction requires a gate complexity ofO(log22Nlog2(1/ε)), where N is the number of oscillators and$\varepsilon isthetargetaccuracyoftheapproximation.Formoregeneral,heterogeneousmass–springsystems,thetotalgatecomplexityis\mathcal {O}\bigl (N\log _{2} N\,\log _{2}(1/\varepsilon )\bigr ).Bothsettingsrequire\mathcal {O}(\log _{2} N)$qubits. Numerical simulations agree with classical solvers across all tested configurations, indicating that this circuit-based Hamiltonian simulation approach can substantially reduce computational costs and potentially enable larger-scale many-body studies on future quantum hardware.
Predicting drug-target binding affinity with limited training data remains a central challenge in computational drug discovery. We introduce a hybrid quantum-classical framework combining molecular descriptors with variational quantum circuits for interpretable binding affinity prediction. Seven physicochemical descriptors (MW, logP, TPSA, HBD/HBA, rotatable bonds, aromatic rings) were encoded into 6-qubit variational circuits using parameterized rotations and controlled-Z entanglement. Quantum kernels were extracted and used for regression on 1,200 BindingDB molecules across kinase, GPCR, and protease targets, with external validation on 300 ChEMBL compounds. Performance was compared against SVR, random forest, gradient boosting, and neural network baselines using 100-fold bootstrap validation. Variational quantum regression achieved MSE = 0.056 ± 0.009, outperforming SVR by 32% (0.082 ± 0.013), RF by 28%, and GBM by 24%. Quantum advantage was most significant in low-data regimes (n < 500), where VQR maintained R2 > 0.85 versus R2 < 0.72 for classical methods. External validation confirmed generalization (R2 = 0.83). Our Explainable Quantum Pharmacology framework revealed TPSA and logP as dominant predictive features through gradientbased sensitivity analysis, aligning with established medicinal chemistry principles. Quantum kernels provide measurable, chemically interpretable improvements for molecular property prediction in data-limited scenarios. This work demonstrates practical quantum advantage for early-stage drug discovery applications on near-term quantum hardware.