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Intelligent Computing

Orthogonality in Quantum-Probabilistic Machine Learning: An Investigation on Multiqubit Encoding

Sheng-Chen Bai, Kun Zhang, Shi-Ju Ran

Published Jan 1, 2026• 0 citations
Publisher

Abstract

The “black-box” nature of deep learning models fundamentally limits their reliability in critical applications. Tensor networks (TNs), drawing on their interpretable, quantum-probabilistic foundations, offer a promising pathway toward more transparent machine learning (ML). However, a systematic understanding of their capabilities and limitations remains an open challenge. Here, we establish a fundamental connection between a core property of quantum systems, namely, the catastrophe of orthogonality (COO), and the representational power and generalization performance of quantum-probabilistic TN models. Taking the Fashion Modified National Institute of Standards and Technology dataset, we propose 2 multiqubit data encoding schemes and demonstrate that key hyperparameters, such as the number of qubits, feature count, and mapping angle, modulate the onset of COO. This control mechanism directly dictates the model’s capacity, revealing that over-fitting can be interpreted as a specific regime of the quantum state space. Our work provides a theoretical lens, grounded in quantum many-body physics, for interpreting ML models. It positions TNs not merely as efficient computational tools but as a foundational framework for building inherently interpretable and reliable ML models.

DOI
10.34133/icomputing.0232

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The “black-box” nature of deep learning models fundamentally limits their reliability in critical applications. Tensor networks (TNs), drawing on their interpretable, quantum-probabilistic foundations, offer a promising pathway toward more transparent machine learning (ML). However, a systematic understanding of their capabilities and limitations remains an open challenge. Here, we establish a fundamental connection between a core property of quantum systems, namely, the catastrophe of orthogonality (COO), and the representational power and generalization performance of quantum-probabilistic TN models. Taking the Fashion Modified National Institute of Standards and Technology dataset, we propose 2 multiqubit data encoding schemes and demonstrate that key hyperparameters, such as the number of qubits, feature count, and mapping angle, modulate the onset of COO. This control mechanism directly dictates the model’s capacity, revealing that over-fitting can be interpreted as a specific regime of the quantum state space. Our work provides a theoretical lens, grounded in quantum many-body physics, for interpreting ML models. It positions TNs not merely as efficient computational tools but as a foundational framework for building inherently interpretable and reliable ML models.
It is a critical challenge to simultaneously achieve high interpretability and high efficiency with the current schemes of deep machine learning (ML). The tensor network (TN), a well-established mathematical tool originating from quantum mechanics, has shown its unique advantages in developing efficient “white-box” ML schemes. Here, we provide a brief review of the inspiring progress in TN-based ML. On the one hand, the interpretability of TN ML can be accommodated by a solid theoretical foundation based on quantum information and many-body physics. On the other hand, high efficiency can be obtained from powerful TN representations and the advanced computational techniques developed in quantum many-body physics. Keeping pace with the rapid development of quantum computers, TNs are expected to produce novel schemes runnable on quantum hardware in the direction of “quantum artificial intelligence” in the near future.
Abstract The interpretation of representations and generalization powers has been a long-standing challenge in the fields of machine learning (ML) and artificial intelligence. This study contributes to understanding the emergence of universal scaling laws in quantum-probabilistic ML. We consider the generative tensor network (GTN) in the form of a matrix-product state as an example and show that with an untrained GTN (such as a random TN state), the negative logarithmic likelihood (NLL) L generally increases linearly with the number of features M, that is, L ≃ kM + const. This is a consequence of the so-called “catastrophe of orthogonality,” which states that quantum many-body states tend to become exponentially orthogonal to each other as M increases. This study reveals that, while gaining information through training, the linear-scaling law is suppressed by a negative quadratic correction, leading to L ≃ βM – αM 2 + const. The scaling coefficients exhibit logarithmic relationships with the number of training samples and quantum channels χ. The emergence of a quadratic correction term in the NLL for the testing (training) set can be regarded as evidence of the generalization (representation) power of the GTN. Over-parameterization can be identified by the deviation in the values of α between the training and testing sets while increasing χ. We further investigate how orthogonality in the quantum-feature map relates to the satisfaction of quantum-probabilistic interpretation and the representation and generalization powers of the GTN. Unveiling universal scaling laws in quantum-probabilistic ML would be a valuable step toward establishing a white-box ML scheme interpreted within the quantum-probabilistic framework.
The resemblance between the methods used in studying quantum-many body physics and in machine learning has drawn considerable attention. In particular, tensor networks (TNs) and deep learning architectures bear striking similarities to the extent that TNs can be used for machine learning. Previous results used one-dimensional TNs in image recognition, showing limited scalability and a high bond dimension. In this work, we train two-dimensional hierarchical TNs to solve image recognition problems, using a training algorithm derived from the multipartite entanglement renormalization ansatz (MERA). This approach overcomes scalability issues and implies novel mathematical connections among quantum many-body physics, quantum information theory, and machine learning. While keeping the TN unitary in the training phase, TN states can be defined, which optimally encodes each class of the images into a quantum many-body state. We study the quantum features of the TN states, including quantum entanglement and fidelity. We suggest these quantities could be novel properties that characterize the image classes, as well as the machine learning tasks. Our work could be further applied to identifying possible quantum properties of certain artificial intelligence methods.
The simulation of quantum matter with classical hardware plays a central role in the discovery and development of quantum many-body systems, with far-reaching implications in condensed matter physics and quantum technologies. In general, efficient and sophisticated algorithms are required to overcome the severe challenge posed by the exponential scaling of the Hilbert space of quantum systems. In contrast, hardware built with quantum bits of information are inherently capable of efficiently finding solutions of quantum many-body problems. While a universal and scalable quantum computer is still beyond the horizon, recent advances in qubit manufacturing and coherent control of synthetic quantum matter are leading to a new generation of intermediate scale quantum hardware. \n \nThe complexity underlying quantum many-body systems closely resembles the one encountered in many problems in the world of information and technology. In both contexts, the complexity stems from a large number of interacting degrees of freedom. A powerful strategy in the latter scenario is machine learning, a subfield of artificial intelligence where large amounts of data are used to extract relevant features and patterns. In particular, artificial neural networks have been demonstrated to be capable of discovering low-dimensional representations of complex objects from high-dimensional dataset, leading to the profound technological revolution we all witness in our daily life. \n \nIn this Thesis, we envision a new paradigm for scientific discovery in quantum physics. On the one hand, we have the essentially unlimited data generated with the increasing amount of highly controllable quantum hardware. On the other hand, we have a set of powerful algorithms that efficiently capture non-trivial correlations from high-dimensional data. Therefore, we fully embrace this data-driven approach to quantum mechanics, and anticipate new exciting possibilities in the field of quantum many-body physics and quantum information science. We revive a powerful stochastic neural network called a restricted Boltzmann machine, which slowly moved out of fashion after playing a central role in the machine learning revolution of the early 2010s. We introduce a neural-network representation of quantum states based on this generative model. We propose a set of algorithms to reconstruct unknown quantum states from measurement data and numerically demonstrate their potential, with important implications for current experiments. These include the reconstruction of experimentally inaccessible properties, such as entanglement, and diagnostics to determine sources of noise. Furthermore, we introduce a machine learning framework for quantum error correction, where a neural network learns the best decoding strategy directly from data. We expect that the full integration between quantum hardware and artificial intelligence will become the gold standard, and will drive the world into the era of fault-tolerant quantum computing and large-scale quantum simulations.
Once developed for quantum theory, tensor networks (TNs) have been established as a successful machine learning (ML) paradigm. Now, they have been ported back to the quantum realm in the emerging field of quantum ML to assess problems that classical computers are unable to solve efficiently. Their nature at the interface between physics and ML makes TNs easily deployable on quantum computers. In this review article, we shed light on one of the major architectures considered to be predestined for variational quantum ML. In particular, we discuss how layouts like matrix product state, projected entangled pair states, tree tensor networks and multi-scale entanglement renormalization ansatz can be mapped to a quantum computer, how they can be used for ML and data encoding and which implementation techniques improve their performance.
Probabilistic inference is a fundamental task in modern machine learning. Recent advances in tensor network (TN) contraction algorithms have enabled the development of better exact inference methods. However, many common inference tasks in probabilistic graphical models (PGMs) still lack corresponding TN-based adaptations. In this paper, we advance the connection between PGMs and TNs by formulating and implementing tensor-based solutions for the following inference tasks: (A) computing the partition function, (B) computing the marginal probability of sets of variables in the model, (C) determining the most likely assignment to a set of variables, (D) the same as (C) but after having marginalized a different set of variables, and (E) generating samples from a learned probability distribution using a generalized method. Our study is motivated by recent technical advances in the fields of quantum circuit simulation, quantum many-body physics, and statistical physics. Through an experimental evaluation, we demonstrate that the integration of these quantum technologies with a series of algorithms introduced in this study significantly improves the performance efficiency of existing methods for solving probabilistic inference tasks. Published by the American Physical Society 2024