Significant developments made in quantum hardware and error correction recently have been driving quantum computing towards practical utility. However, gaps remain between abstract quantum algorithmic development and practical applications in computational sciences. In this Perspective article, we propose several properties that scalable quantum computational science methods should possess. We further discuss how block-encodings and polynomial transformations can potentially serve as a unified framework with the desired properties. Recent advancements on these topics are presented including construction and assembly of block-encodings, and various generalizations of quantum signal processing (QSP) algorithms to perform polynomial transformations. The scalability of QSP methods on parallel and distributed quantum architectures is also highlighted. Promising applications in simulation and observable estimation in chemistry, physics, and optimization problems are presented. We hope this Perspective serves as a gentle introduction of state-of-the-art quantum algorithms to the computational science community, and inspires future development on scalable quantum computational science methodologies that bridge theory and practice.
Significant developments made in quantum hardware and error correction recently have been driving quantum computing towards practical utility. However, gaps remain between abstract quantum algorithmic development and practical applications in computational sciences. In this Perspective article, we propose several properties that scalable quantum computational science methods should possess. We further discuss how block-encodings and polynomial transformations can potentially serve as a unified framework with the desired properties. Recent advancements on these topics are presented including construction and assembly of block-encodings, and various generalizations of quantum signal processing (QSP) algorithms to perform polynomial transformations. The scalability of QSP methods on parallel and distributed quantum architectures is also highlighted. Promising applications in simulation and observable estimation in chemistry, physics, and optimization problems are presented. We hope this Perspective serves as a gentle introduction of state-of-the-art quantum algorithms to the computational science community, and inspires future development on scalable quantum computational science methodologies that bridge theory and practice.
Modern quantum algorithms are increasingly formulated as coherent procedures for implementing polynomial transformations of operators and singular values. This perspective provides a powerful and unifying language for quantum algorithm design, connecting a wide range of distinct problems through five closely related key tools: block-encoding, qubitization, QSP, QSVT and GQSP. Block-encoding embeds non-unitary matrices into larger unitaries; qubitization converts block-encodings into structured operators; QSP, QSVT and GQSP enable polynomial transformations with near-optimal query complexity. Together, these techniques form a general toolkit for transforming matrix functions into implementable quantum circuits. This paper develops these techniques from first principles as a unified framework for constructing quantum algorithms. We apply this framework to representative applications to highlight design principles and demonstrate how distinct algorithms can be constructed from a unified sequence of operator transformations.
A central contribution is a systematic decision workflow for selecting the appropriate approach according to the operator structure and the desired transformation polynomial. This perspective clarifies when direct GQSP or through qubitization, or Laurent expansion, or QSVT is most appropriate. We organize algorithmic design into an end-to-end pipeline: identifying the target matrix function, constructing an appropriate block-encoding, determining the relevant spectral domain, designing a polynomial or Laurent-polynomial approximation, synthesizing the phase factors, and translating the transformation into an executable quantum circuit. By applying this unified framework to example applications, we showcase a practical methodology for reasoning, designing, and implementing quantum algorithms based on polynomial transformations.
This article presents a comprehensive survey of the current frontier in quantum computing for computational sciences, evaluating the technical requirements to translate theoretical asymptotic speedups into practical utility in the areas of chemistry, biochemistry, and materials science. We review foundational algorithms, including the quantum Fourier transform, quantum phase estimation, and the quantum linear-system solver, along with variational heuristics such as variational quantum eigensolver and quantum approximate optimization algorithm. Particular emphasis is placed on near-optimal Hamiltonian simulation frameworks, specifically qubitization and quantum signal processing. Furthermore, we shed light on the current advances in quantum error correction codes, quantum hardware, and quantum software platforms. We then provide a comprehensive review of the application of quantum algorithms in four computational science domains that collectively represent the most compelling near-term targets for quantum advantage. This article aims to provide a clear and balanced perspective on the current state of the field and its future potential for advancing computational science.
Quantum Signal Processing (QSP) and Quantum Singular Value Transformation (QSVT) provide an efficient framework for implementing polynomials of block-encoded matrices, and thus offer a systematic approach to quantum algorithm design. However, despite a number of recent advances, important limitations remain. In particular, QSP can only transform unitary matrices, by applying a polynomial to their eigenvalues, while QSVT is a singular-value transformation and thus one can only obtain the polynomial of Hermitian matrices. As a consequence, these techniques do not directly apply to an arbitrary non-Hermitian matrix that is not diagonalizable. In this work, we propose a simple yet powerful method to extend these ideas to arbitrary square matrices by acting on their eigenvalues. To this end, we introduce the notion of an n-regular block encoding, namely, a block encoding whose k-th power reproduces the k-th power of the encoded matrix for every 0<k<n. We show that applying QSP to any unitary with this property is equivalent to applying a polynomial of degree at most n to the block-encoded matrix, independently of its internal structure. Moreover, we provide a simple construction that transforms any block encoding into an n-regular one using only O(logn) ancillary qubits and operations. Finally, we show that this construction induces the desired transformation on the eigenvalues associated with the Jordan normal form of the matrix; for non-diagonalizable matrices this yields the full matrix function P(A), whose action on each Jordan block involves the derivatives of P, and not merely the map λ↦P(λ).
Quantum signal processing and quantum singular value transformation are powerful tools to implement polynomial transformations of block-encoded matrices on quantum computers, and has achieved asymptotically optimal complexity in many prominent quantum algorithms. We propose a framework of quantum signal processing and quantum singular value transformation on U ( N ) , which realizes multiple polynomials simultaneously from a block-encoded input, as a generalization of those on U ( 2 ) in the original frameworks. We provide a comprehensive characterization of achievable polynomial matrices and give recursive algorithms to construct the quantum circuits that realize desired polynomial transformations. As three example applications, we propose a framework to realize bi-variate polynomial functions, demonstrate N -interval decision achieving O ( d ) query complexity with a log 2 N improvement over iterative U ( 2 ) -QSP requiring O ( d log 2 N ) queries, and present a quantum amplitude estimation algorithm achieving the Heisenberg limit without adaptive measurements.
Implementing polynomial functions of Hermitian matrices on quantum hardware is a foundational task in quantum computing, critical for accurate Hamiltonian simulation, quantum linear system solving, high-fidelity state preparation, machine learning kernels, and other advanced quantum algorithms. Existing state-of-the-art techniques, including Qubitization, Quantum Singular Value Transformation (QSVT), and Quantum Signal Processing (QSP), rely heavily on block-encoding the Hermitian matrix. These methods are often constrained by the complexity of preparing the block-encoded state, the overhead associated with the required ancillary qubits, or the challenging problem of angle synthesis for the polynomial's phase factors, which limits the achievable circuit depth and overall efficiency. In this work, we propose a novel and resource-efficient approach to implement arbitrary polynomials of a Hermitian matrix by leveraging the Generalized Quantum Signal Processing (GQSP) framework. Our method circumvents the need for block-encoding and avoids the compounding post-selection overheads characteristic of LCU-based constructions, achieving a stable, degree-independent success probability. We derive closed-form expressions for symmetric polynomial expansions and demonstrate how linear combinations of GQSP circuits can realize the desired transformation. This approach reduces resource overhead and opens new pathways for quantum algorithm design for functions of Hermitian matrices, particularly in settings where the Hermitian operator arises naturally from symmetric combinations of unitaries.
Quantum signal processing (QSP) is a methodology for constructing polynomial transformations of a linear operator encoded in a unitary. Applied to an encoding of a state ρ , QSP enables the evaluation of nonlinear functions of the form tr(P(ρ)) for a polynomial P(x) , which encompasses relevant properties like entropies and fidelity. However, QSP is a sequential algorithm: implementing a degree- d polynomial necessitates d queries to the encoding, equating to a query depth d . Here, we reduce the depth of these property estimation algorithms by developing Parallel Quantum Signal Processing. Our algorithm parallelizes the computation of tr(P(ρ)) over k systems and reduces the query depth to d/k , thus enabling a family of time-space tradeoffs for QSP. This furnishes a property estimation algorithm suitable for distributed quantum computers, and is realized at the expense of increasing the number of measurements by a factor O(poly(d)2O(k)) . We achieve this result by factorizing P(x) into a product of k smaller polynomials of degree O(d/k) , which are each implemented in parallel with QSP, and subsequently multiplied together with a swap test to reconstruct P(x) . We characterize the achievable class of polynomials by appealing to the fundamental theorem of algebra, and demonstrate application to canonical problems including entropy estimation and partition function evaluation.