Sabre Kais

Blake A. Wilson, Jonathan Wurtz, Vahagn Mkhitaryan et al.

Large-scale optimization problems are prevalent in several fields, including engineering, finance, and logistics. However, most optimization problems cannot be efficiently encoded onto a physical system because the existing quantum samplers have too few qubits. Another typical limiting factor is that the optimization constraints are not compatible with the native cost Hamiltonian. This work presents a new approach to address these challenges. We introduce the adversarial quantum autoencoder model (AQAM) that can be used to map large-scale optimization problems onto existing quantum samplers while simultaneously optimizing the problem through latent quantum-enhanced Boltzmann sampling. We demonstrate the AQAM on a neutral atom sampler, and showcase the model by optimizing 64px by 64px unit cells that represent a broad-angle filter metasurface applicable to improving the coherence of neutral atom devices. Using 12-atom simulations, we demonstrate that the AQAM achieves a lower Renyi divergence and a larger spectral gap when compared to classical Markov Chain Monte Carlo samplers. Our work paves the way to more efficient mapping of conventional optimization problems into existing quantum samplers.

Ammar Daskin, Rishabh Gupta, Sabre Kais

Quantum computers are believed to have the ability to process huge data sizes which can be seen in machine learning applications. In these applications, the data in general is classical. Therefore, to process them on a quantum computer, there is a need for efficient methods which can be used to map classical data on quantum states in a concise manner. On the other hand, to verify the results of quantum computers and study quantum algorithms, we need to be able to approximate quantum operations into forms that are easier to simulate on classical computers with some errors. Motivated by these needs, in this paper we study the approximation of matrices and vectors by using their tensor products obtained through successive Schmidt decompositions. We show that data with distributions such as uniform, Poisson, exponential, or similar to these distributions can be approximated by using only a few terms which can be easily mapped onto quantum circuits. The examples include random data with different distributions, the Gram matrices of iris flower, handwritten digits, 20newsgroup, and labeled faces in the wild. And similarly, some quantum operations such as quantum Fourier transform and variational quantum circuits with a small depth also may be approximated with a few terms that are easier to simulate on classical computers. Furthermore, we show how the method can be used to simplify quantum Hamiltonians: In particular, we show the application to randomly generated transverse field Ising model Hamiltonians. The reduced Hamiltonians can be mapped into quantum circuits easily and therefore can be simulated more efficiently.

Srinivasan S. Iyengar, Sabre Kais

We provide a detailed exposition of the connections between Boltzmann machines commonly utilized in machine learning problems and the ideas already well known in quantum statistical mechanics through Feynman's description of the same. We find that this equivalence allows the interpretation that the hidden layers in Boltzmann machines and other neural network formalisms are in fact discrete versions of path elements that are present within the Feynman path-integral formalism. Since Feynman paths are the natural and elegant depiction of interference phenomena germane to quantum mechanics, it appears that in machine learning, the goal is to find an appropriate combination of ``paths'', along with accumulated path-weights, through a network that cumulatively capture the correct $x \rightarrow y$ map for a given mathematical problem. As a direct consequence of this analysis, we are able to provide general quantum circuit models that are applicable to both Boltzmann machines and to Feynman path integral descriptions. Connections are also made to inverse quantum scattering problems which allow a robust way to define ``interpretable'' hidden layers.

Mandeep Kaur Saggi, Amandeep Singh Bhatia, Humaira Gowher et al.

Quantum machine learning offers a promising new paradigm for computational biology by leveraging quantum mechanical principles to enhance cancer classification, biomarker discovery, and bioinformatics diagnostics. In this study, we apply QML to identify subtype specific biomarkers for lung adenocarcinoma (LUAD) and lung squamous cell carcinoma (LUSC), the two predominant forms of non-small cell lung cancer. Our methodology involves a two-phase process: in Phase 1, differential expression analysis and methylation analysis between tumor and normal samples allows us to identify LUAD-specific and LUSC-specific genes, revealing potential prognostic biomarkers for cancer subtypes. Phase 2 focuses on developing a quantum classifier capable of distinguishing between LUAD and LUSC tumors, as well as between tumor and normal samples. This classifier not only enhances diagnostic precision but also demonstrates the quantum advantage in processing large-scale multiomic datasets. Our results consistently demonstrated that Sample3, representing the combined gene set, achieved the highest overall predictive performance in all metrics. These results demonstrate that QML provides an effective and scalable approach for biomarker discovery and subtype specific cancer classification. GO enrichment analysis highlighted the significant involvement of genes in synaptic signaling, ion channel regulation, and neuronal development. In the quantum phase, KEGG analysis further identified enrichment in cancer-associated pathways, including neurotrophin, MAPK, Ras, and PI3KAkt signaling, with key genes such as NGFR, NTRK2, and NTF3 suggesting a central role in neurotrophinmediated oncogenic processes. Our findings highlight the growing potential of quantum computing to advance precision oncology and next-generation biomedical analytics.

Blake Wilson, Ethan Dickey, Vaishnavi Iyer et al.

Beginning with Turing's seminal work in 1950, artificial intelligence proposes that consciousness can be simulated by a Turing machine. This implies a potential theory of everything where the universe is a simulation on a computer, which begs the question of whether we can prove we exist in a simulation. In this work, we construct a relative model of computation where a computable \textit{local} machine is simulated by a \textit{global}, classical Turing machine. We show that the problem of the local machine computing \textbf{simulation properties} of its global simulator is undecidable in the same sense as the Halting problem. Then, we show that computing the time, space, or error accumulated by the global simulator are simulation properties and therefore are undecidable. These simulation properties give rise to special relativistic effects in the relative model which we use to construct a relative Church-Turing-Deutsch thesis where a global, classical Turing machine computes quantum mechanics for a local machine with the same constant-time local computational complexity as experienced in our universe.

Michael Bezick, Blake A. Wilson, Vaishnavi Iyer et al.

PearSAN is a machine learning-assisted optimization algorithm applicable to inverse design problems with large design spaces, where traditional optimizers struggle. The algorithm leverages the latent space of a generative model for rapid sampling and employs a Pearson correlated surrogate model to predict the figure of merit of the true design metric. As a showcase example, PearSAN is applied to thermophotovoltaic (TPV) metasurface design by matching the working bands between a thermal radiator and a photovoltaic cell. PearSAN can work with any pretrained generative model with a discretized latent space, making it easy to integrate with VQ-VAEs and binary autoencoders. Its novel Pearson correlational loss can be used as both a latent regularization method, similar to batch and layer normalization, and as a surrogate training loss. We compare both to previous energy matching losses, which are shown to enforce poor regularization and performance, even with upgraded affine parameters. PearSAN achieves a state-of-the-art maximum design efficiency of 97%, and is at least an order of magnitude faster than previous methods, with an improved maximum figure-of-merit gain.

Murat Isik, Mandeep Kaur Saggi, Humaira Gowher et al.

Accurately predicting enzyme functionality remains one of the major challenges in computational biology, particularly for enzymes with limited structural annotations or sequence homology. We present a novel multimodal Quantum Machine Learning (QML) framework that enhances Enzyme Commission (EC) classification by integrating four complementary biochemical modalities: protein sequence embeddings, quantum-derived electronic descriptors, molecular graph structures, and 2D molecular image representations. Quantum Vision Transformer (QVT) backbone equipped with modality-specific encoders and a unified cross-attention fusion module. By integrating graph features and spatial patterns, our method captures key stereoelectronic interactions behind enzyme function. Experimental results demonstrate that our multimodal QVT model achieves a top-1 accuracy of 85.1%, outperforming sequence-only baselines by a substantial margin and achieving better performance results compared to other QML models.

Amandeep Singh Bhatia, Sabre Kais

Federated Learning (FL) has become increasingly popular across different sectors, offering a way for clients to work together to train a global model without sharing sensitive data. It involves multiple rounds of communication between the global model and participating clients, which introduces several challenges like high communication costs, heterogeneous client data, prolonged processing times, and increased vulnerability to privacy threats. In recent years, the convergence of federated learning and parameterized quantum circuits has sparked significant research interest, with promising implications for fields such as healthcare and finance. By enabling decentralized training of quantum models, it allows clients or institutions to collaboratively enhance model performance and outcomes while preserving data privacy. Recognizing that Fisher information can quantify the amount of information that a quantum state carries under parameter changes, thereby providing insight into its geometric and statistical properties. We intend to leverage this property to address the aforementioned challenges. In this work, we propose a Quantum Federated Learning (QFL) algorithm that makes use of the Fisher information computed on local client models, with data distributed across heterogeneous partitions. This approach identifies the critical parameters that significantly influence the quantum model's performance, ensuring they are preserved during the aggregation process. Our research assessed the effectiveness and feasibility of QFL by comparing its performance against other variants, and exploring the benefits of incorporating Fisher information in QFL settings. Experimental results on ADNI and MNIST datasets demonstrate the effectiveness of our approach in achieving better performance and robustness against the quantum federated averaging method.

Vivek Dixit, Raja Selvarajan, Tamer Aldwairi et al.

We present a real-world application that uses a quantum computer. Specifically, we train a RBM using QA for cybersecurity applications. The D-Wave 2000Q has been used to implement QA. RBMs are trained on the ISCX data, which is a benchmark dataset for cybersecurity. For comparison, RBMs are also trained using CD. CD is a commonly used method for RBM training. Our analysis of the ISCX data shows that the dataset is imbalanced. We present two different schemes to balance the training dataset before feeding it to a classifier. The first scheme is based on the undersampling of benign instances. The imbalanced training dataset is divided into five sub-datasets that are trained separately. A majority voting is then performed to get the result. Our results show the majority vote increases the classification accuracy up from 90.24% to 95.68%, in the case of CD. For the case of QA, the classification accuracy increases from 74.14% to 80.04%. In the second scheme, a RBM is used to generate synthetic data to balance the training dataset. We show that both QA and CD-trained RBM can be used to generate useful synthetic data. Balanced training data is used to evaluate several classifiers. Among the classifiers investigated, K-Nearest Neighbor (KNN) and Neural Network (NN) perform better than other classifiers. They both show an accuracy of 93%. Our results show a proof-of-concept that a QA-based RBM can be trained on a 64-bit binary dataset. The illustrative example suggests the possibility to migrate many practical classification problems to QA-based techniques. Further, we show that synthetic data generated from a RBM can be used to balance the original dataset.

Vivek Dixit, Raja Selvarajan, Muhammad A. Alam et al.

Restricted Boltzmann Machine (RBM) is an energy based, undirected graphical model. It is commonly used for unsupervised and supervised machine learning. Typically, RBM is trained using contrastive divergence (CD). However, training with CD is slow and does not estimate exact gradient of log-likelihood cost function. In this work, the model expectation of gradient learning for RBM has been calculated using a quantum annealer (D-Wave 2000Q), which is much faster than Markov chain Monte Carlo (MCMC) used in CD. Training and classification results are compared with CD. The classification accuracy results indicate similar performance of both methods. Image reconstruction as well as log-likelihood calculations are used to compare the performance of quantum and classical algorithms for RBM training. It is shown that the samples obtained from quantum annealer can be used to train a RBM on a 64-bit `bars and stripes' data set with classification performance similar to a RBM trained with CD. Though training based on CD showed improved learning performance, training using a quantum annealer eliminates computationally expensive MCMC steps of CD.

Ammar Daskin, Sabre Kais

In this paper, we present a method for the Hamiltonian simulation in the context of eigenvalue estimation problems which improves earlier results dealing with Hamiltonian simulation through the truncated Taylor series. In particular, we present a fixed-quantum circuit design for the simulation of the Hamiltonian dynamics, $H(t)$, through the truncated Taylor series method described by Berry et al. \cite{berry2015simulating}. The circuit is general and can be used to simulate any given matrix in the phase estimation algorithm by only changing the angle values of the quantum gates implementing the time variable $t$ in the series. The circuit complexity depends on the number of summation terms composing the Hamiltonian and requires $O(Ln)$ number of quantum gates for the simulation of a molecular Hamiltonian. Here, $n$ is the number of states of a spin orbital, and $L$ is the number of terms in the molecular Hamiltonian and generally bounded by $O(n^4)$. We also discuss how to use the circuit in adaptive processes and eigenvalue related problems along with a slight modified version of the iterative phase estimation algorithm. In addition, a simple divide and conquer method is presented for mapping a matrix which are not given as sums of unitary matrices into the circuit. The complexity of the circuit is directly related to the structure of the matrix and can be bounded by $O(poly(n))$ for a matrix with $poly(n)-$sparsity.

Raka Jovanovic, Sabre Kais, Fahhad H. Alharbi

A new hybridization of the Cuckoo Search (CS) is developed and applied to optimize multi-cell solar systems; namely multi-junction and split spectrum cells. The new approach consists of combining the CS with the Nelder-Mead method. More precisely, instead of using single solutions as nests for the CS, we use the concept of a simplex which is used in the Nelder-Mead algorithm. This makes it possible to use the flip operation introduces in the Nelder-Mead algorithm instead of the Levy flight which is a standard part of the CS. In this way, the hybridized algorithm becomes more robust and less sensitive to parameter tuning which exists in CS. The goal of our work was to optimize the performance of multi-cell solar systems. Although the underlying problem consists of the minimization of a function of a relatively small number of parameters, the difficulty comes from the fact that the evaluation of the function is complex and only a small number of evaluations is possible. In our test, we show that the new method has a better performance when compared to similar but more compex hybridizations of Nelder-Mead algorithm using genetic algorithms or particle swarm optimization on standard benchmark functions. Finally, we show that the new method outperforms some standard meta-heuristics for the problem of interest.