arXiv subjects

Nathan Killoran

Publications and source records attributed to Nathan Killoran.

At least 19 recordsLinked to original sources

arXiv2026

Classical shadows with arbitrary group representations

Classical shadows (CS) has recently emerged as an important framework to efficiently predict properties of an unknown quantum state. A common strategy in CS protocols is to parametrize the basis in which one measures the state by a random group action; many examples of this have been proposed and studied on a case-by-case basis. In this work, we present a unified theory that allows us to simultaneously understand CS protocols based on sampling from general group representations, extending previous approaches that worked in simplified (multiplicity-free) settings. We identify a class of measurement bases which we call "centralizing bases" that allows us to analytically characterize and invert the measurement channel, minimizing classical post-processing costs. We complement this analysis by deriving general bounds on the sample-complexity necessary to obtain estimates of a given precision. Beyond its unification of previous CS protocols, our method allows us to readily generate new protocols based on other groups, or different representations of previously considered ones. For example, we characterize novel shadow protocols based on sampling from the spin and tensor representations of $\textsf{SU}(2)$, symmetric and orthogonal groups, and the exceptional Lie group $G_2$.

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arXiv2026

Parameter-optimal unitary synthesis with flag decompositions

We introduce the flag decomposition as a central tool for unitary synthesis. It lets us carve out a diagonal unitary with $2^n$ degrees of freedom in such a way that the remaining flag circuit is parametrized by the optimal number of $4^n-2^n$ rotations. This enables us to produce parameter-optimal quantum circuits for generic unitaries and matrix product state preparation. Our approach improves upon the state of the art, both when compiling down to the {Clifford + Rot} gate set with what we call selective de-multiplexing, and when using phase gradient resource states together with quantum arithmetic to implement multiplexed rotations. All of our synthesis methods are efficiently implementable in terms of recursive Cartan decompositions realized by standard linear algebra routines, making them applicable to all practically relevant system sizes.

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arXiv2025

Unitary synthesis with optimal brick wall circuits

We present quantum circuits with a brick wall structure using the optimal number of parameters and two-qubit gates to parametrize $SU(2^n)$, and provide evidence that these circuits are universal for $n\leq 5$. For this, we successfully compile random matrices to the presented circuits and show that their Jacobian has full rank almost everywhere in the domain. Our method provides a new state of the art for synthesizing typical unitary matrices from $SU(2^n)$ for $n=3, 4, 5$, and we extend it to the subgroups $SO(2^n)$ and $Sp^\ast(2^n)$. We complement this numerical method by a partial proof, which hinges on an open conjecture that relates universality of an ansatz to it having full Jacobian rank almost everywhere.

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arXiv2025

Recursive Cartan decompositions for unitary synthesis

Recursive Cartan decompositions (CDs) provide a way to exactly factorize quantum circuits into smaller components, making them a central tool for unitary synthesis. Here we present a detailed overview of recursive CDs, elucidating their mathematical structure, demonstrating their algorithmic utility, and implementing them numerically at large scales. We adapt, extend, and unify existing mathematical frameworks for recursive CDs, allowing us to gain new insights and streamline the construction of new circuit decompositions. Based on this, we show that several leading synthesis techniques from the literature-the Quantum Shannon, Block-ZXZ, and Khaneja-Glaser decompositions-implement the same recursive CD. We also present new recursive CDs based on the orthogonal and symplectic groups, and derive parameter-optimal decompositions. Furthermore, we aggregate numerical tools for CDs from the literature, put them into a common context, and complete them to allow for numerical implementations of all possible classical CDs in canonical form. As an application, we efficiently compile fast-forwardable Hamiltonian time evolution to fixed-depth circuits, compiling the transverse-field XY model on $10^3$ qubits into $2\times10^6$ gates in 22 seconds on a laptop.

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arXiv2024

Geometric Quantum Machine Learning with Horizontal Quantum Gates

In the current framework of Geometric Quantum Machine Learning, the canonical method for constructing a variational ansatz that respects the symmetry of some group action is by forcing the circuit to be equivariant, i.e., to commute with the action of the group. This can, however, be an overzealous constraint that greatly limits the expressivity of the circuit, especially in the case of continuous symmetries. We propose an alternative paradigm for the symmetry-informed construction of variational quantum circuits, based on homogeneous spaces, relaxing the overly stringent requirement of equivariance. We achieve this by introducing horizontal quantum gates, which only transform the state with respect to the directions orthogonal to those of the symmetry. We show that horizontal quantum gates are much more expressive than equivariant gates, and thus can solve problems that equivariant circuits cannot. For instance, a circuit comprised of horizontal gates can find the ground state of an $\mathrm{SU}(2)$-symmetric model where the ground state spin sector is unknown--a task where equivariant circuits fall short. Moreover, for a particular subclass of horizontal gates based on symmetric spaces, we can obtain efficient circuit decompositions for our gates through the KAK theorem. Finally, we highlight a particular class of horizontal quantum gates that behave similarly to general $\mathrm{SU}(4)$ gates, while achieving a quadratic reduction in the number of parameters for a generic problem.

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arXiv2023

Symmetric derivatives of parametrized quantum circuits

Symmetries are crucial for tailoring parametrized quantum circuits to applications, due to their capability to capture the essence of physical systems. In this work, we shift the focus away from incorporating symmetries in the circuit design and towards symmetry-aware training of variational quantum algorithms. For this, we introduce the concept of projected derivatives of parametrized quantum circuits, in particular the equivariant and covariant derivatives. We show that the covariant derivative gives rise to the quantum Fisher information and quantum natural gradient. This provides an operational meaning for the covariant derivative, and allows us to extend the quantum natural gradient to all continuous symmetry groups. Connecting to traditional particle physics, we confirm that our covariant derivative is the same as the one introduced in physical gauge theory. This work provides tools for tailoring variational quantum algorithms to symmetries by incorporating them locally in derivatives, rather than into the design of the circuit.

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arXiv2023

Evaluating analytic gradients of pulse programs on quantum computers

Parametrized pulse programs running on quantum hardware can be differentiated via the stochastic parameter-shift (SPS) rule. We overcome the intrinsically approximate nature of SPS by introducing a new analytic method for computing gradients of pulse programs, that we coin ODEgen. In this new method, we find effective generators of pulse gates using a differentiable ordinary differential equation (ODE) solver. These effective generators inform parameter-shift rules that can be evaluated on quantum hardware. We showcase simulated VQE examples with realistic superconducting transmon systems, for which we obtain lower energies with fewer quantum resources using ODEgen over SPS. We further demonstrate a pulse VQE run with gradients computed via ODEgen entirely on quantum hardware.

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arXiv2023

Here comes the SU(N): multivariate quantum gates and gradients

Variational quantum algorithms use non-convex optimization methods to find the optimal parameters for a parametrized quantum circuit in order to solve a computational problem. The choice of the circuit ansatz, which consists of parameterized gates, is crucial to the success of these algorithms. Here, we propose a gate which fully parameterizes the special unitary group $\mathrm{SU}(N)$. This gate is generated by a sum of non-commuting operators, and we provide a method for calculating its gradient on quantum hardware. In addition, we provide a theorem for the computational complexity of calculating these gradients by using results from Lie algebra theory. In doing so, we further generalize previous parameter-shift methods. We show that the proposed gate and its optimization satisfy the quantum speed limit, resulting in geodesics on the unitary group. Finally, we give numerical evidence to support the feasibility of our approach and show the advantage of our gate over a standard gate decomposition scheme. In doing so, we show that not only the expressibility of an ansatz matters, but also how it's explicitly parameterized.

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arXiv2023

Hamiltonian variational ansatz without barren plateaus

Variational quantum algorithms, which combine highly expressive parameterized quantum circuits (PQCs) and optimization techniques in machine learning, are one of the most promising applications of a near-term quantum computer. Despite their huge potential, the utility of variational quantum algorithms beyond tens of qubits is still questioned. One of the central problems is the trainability of PQCs. The cost function landscape of a randomly initialized PQC is often too flat, asking for an exponential amount of quantum resources to find a solution. This problem, dubbed barren plateaus, has gained lots of attention recently, but a general solution is still not available. In this paper, we solve this problem for the Hamiltonian variational ansatz (HVA), which is widely studied for solving quantum many-body problems. After showing that a circuit described by a time-evolution operator generated by a local Hamiltonian does not have exponentially small gradients, we derive parameter conditions for which the HVA is well approximated by such an operator. Based on this result, we propose an initialization scheme for the variational quantum algorithms and a parameter-constrained ansatz free from barren plateaus.

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arXiv2023

Contextuality and inductive bias in quantum machine learning

Generalisation in machine learning often relies on the ability to encode structures present in data into an inductive bias of the model class. To understand the power of quantum machine learning, it is therefore crucial to identify the types of data structures that lend themselves naturally to quantum models. In this work we look to quantum contextuality -- a form of nonclassicality with links to computational advantage -- for answers to this question. We introduce a framework for studying contextuality in machine learning, which leads us to a definition of what it means for a learning model to be contextual. From this, we connect a central concept of contextuality, called operational equivalence, to the ability of a model to encode a linearly conserved quantity in its label space. A consequence of this connection is that contextuality is tied to expressivity: contextual model classes that encode the inductive bias are generally more expressive than their noncontextual counterparts. To demonstrate this, we construct an explicit toy learning problem -- based on learning the payoff behaviour of a zero-sum game -- for which this is the case. By leveraging tools from geometric quantum machine learning, we then describe how to construct quantum learning models with the associated inductive bias, and show through our toy problem that they outperform their corresponding classical surrogate models. This suggests that understanding learning problems of this form may lead to useful insights about the power of quantum machine learning.

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arXiv2022

Implicit differentiation of variational quantum algorithms

Several quantities important in condensed matter physics, quantum information, and quantum chemistry, as well as quantities required in meta-optimization of machine learning algorithms, can be expressed as gradients of implicitly defined functions of the parameters characterizing the system. Here, we show how to leverage implicit differentiation for gradient computation through variational quantum algorithms and explore applications in condensed matter physics, quantum machine learning, and quantum information. A function defined implicitly as the solution of a quantum algorithm, e.g., a variationally obtained ground- or steady-state, can be automatically differentiated using implicit differentiation while being agnostic to how the solution is computed. We apply this notion to the evaluation of physical quantities in condensed matter physics such as generalized susceptibilities studied through a variational quantum algorithm. Moreover, we develop two additional applications of implicit differentiation -- hyperparameter optimization in a quantum machine learning algorithm, and the variational construction of entangled quantum states based on a gradient-based maximization of a geometric measure of entanglement. Our work ties together several types of gradient calculations that can be computed using variational quantum circuits in a general way without relying on tedious analytic derivations, or approximate finite-difference methods.

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arXiv2022

Fast quantum circuit cutting with randomized measurements

We propose a new method to extend the size of a quantum computation beyond the number of physical qubits available on a single device. This is accomplished by randomly inserting measure-and-prepare channels to express the output state of a large circuit as a separable state across distinct devices. Our method employs randomized measurements, resulting in a sample overhead that is $\widetilde{O}(4^k / \varepsilon ^2)$, where $\varepsilon $ is the accuracy of the computation and $k$ the number of parallel wires that are "cut" to obtain smaller sub-circuits. We also show an information-theoretic lower bound of $\Omega(2^k / \varepsilon ^2)$ for any comparable procedure. We use our techniques to show that circuits in the Quantum Approximate Optimization Algorithm (QAOA) with $p$ entangling layers can be simulated by circuits on a fraction of the original number of qubits with an overhead that is roughly $2^{O(p\kappa)}$, where $\kappa$ is the size of a known balanced vertex separator of the graph which encodes the optimization problem. We obtain numerical evidence of practical speedups using our method applied to the QAOA, compared to prior work. Finally, we investigate the practical feasibility of applying the circuit cutting procedure to large-scale QAOA problems on clustered graphs by using a $30$-qubit simulator to evaluate the variational energy of a $129$-qubit problem as well as carry out a $62$-qubit optimization.

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arXiv2022

Variational Quantum Optimization of Nonlocality in Noisy Quantum Networks

The inherent noise and complexity of quantum communication networks leads to challenges in designing quantum network protocols using classical methods. To address this issue, we develop a variational quantum optimization framework that simulates quantum networks on quantum hardware and optimizes the network using differential programming techniques. We use our hybrid framework to optimize nonlocality in noisy quantum networks. On the noisy IBM quantum computers, we demonstrate our framework's ability to maximize quantum nonlocality. On a classical simulator with a static noise model, we investigate the noise robustness of quantum nonlocality with respect to unital and nonunital channels. In both cases, we find that our optimization methods can reproduce known results, while uncovering interesting phenomena. When unital noise is present we find numerical evidence suggesting that maximally entangled state preparations yield maximal nonlocality. When nonunital noise is present we find that nonmaximally entangled states can yield maximal nonlocality. Thus, we show that variational quantum optimization is a practical design tool for quantum networks in the near-term. In the long-term, our variational quantum optimization techniques show promise of scaling beyond classical approaches and can be deployed on quantum network hardware to optimize quantum communication protocols against their inherent noise.

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arXiv2022

Is quantum advantage the right goal for quantum machine learning?

Machine learning is frequently listed among the most promising applications for quantum computing. This is in fact a curious choice: Today's machine learning algorithms are notoriously powerful in practice, but remain theoretically difficult to study. Quantum computing, in contrast, does not offer practical benchmarks on realistic scales, and theory is the main tool we have to judge whether it could become relevant for a problem. In this perspective we explain why it is so difficult to say something about the practical power of quantum computers for machine learning with the tools we are currently using. We argue that these challenges call for a critical debate on whether quantum advantage and the narrative of 'beating' classical machine learning should continue to dominate the literature the way it does, and highlight examples for how other perspectives in existing research provide an important alternative to the focus on advantage.

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arXiv2022

Quantum computing with differentiable quantum transforms

We present a framework for differentiable quantum transforms. Such transforms are metaprograms capable of manipulating quantum programs in a way that preserves their differentiability. We highlight their potential with a set of relevant examples across quantum computing (gradient computation, circuit compilation, and error mitigation), and implement them using the transform framework of PennyLane, a software library for differentiable quantum programming. In this framework, the transforms themselves are differentiable and can be parametrized and optimized, which opens up the possibility of improved quantum resource requirements across a spectrum of tasks.

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arXiv2022

Optimizing quantum circuits with Riemannian gradient flow

Variational quantum algorithms are a promising class of algorithms that can be performed on currently available quantum computers. In most settings, the free parameters of a variational circuit are optimized using a classical optimizer that updates parameters in Euclidean geometry. Since quantum circuits are elements of the special unitary group, we can consider an alternative optimization perspective that depends on the structure of this group. In this work, we investigate a Riemannian optimization scheme over the special unitary group and we discuss its implementation on a quantum computer. We illustrate that the resulting Riemannian gradient-flow algorithm has favorable optimization properties for deep circuits and that an approximate version of this algorithm can be performed on near-term hardware.

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arXiv2021

Differentiable quantum computational chemistry with PennyLane

This work describes the theoretical foundation for all quantum chemistry functionality in PennyLane, a quantum computing software library specializing in quantum differentiable programming. We provide an overview of fundamental concepts in quantum chemistry, including the basic principles of the Hartree-Fock method. A flagship feature in PennyLane is the differentiable Hartree-Fock solver, allowing users to compute exact gradients of molecular Hamiltonians with respect to nuclear coordinates and basis set parameters. PennyLane provides specialized operations for quantum chemistry, including excitation gates as Givens rotations and templates for quantum chemistry circuits. Moreover, built-in simulators exploit sparse matrix techniques for representing molecular Hamiltonians that lead to fast simulation for quantum chemistry applications. In combination with PennyLane's existing methods for constructing, optimizing, and executing circuits, these methods allow users to implement a wide range of quantum algorithms for quantum chemistry. We discuss how PennyLane can be used to implement variational algorithms for calculating ground-state energies, excited-state energies, and energy derivatives, all of which can be differentiated with respect to both circuit and Hamiltonian parameters. We provide an example workflow describing how to jointly optimize circuit parameters, nuclear coordinates, and basis set parameters for quantum chemistry algorithms. We discuss a functionality for reducing the number of qubits by using symmetries and explain how PennyLane can be used to estimate quantum resources needed to implement several quantum algorithms. By combining insights from quantum computing, computational chemistry, and machine learning, PennyLane is the first library for differentiable quantum computational chemistry.

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arXiv2021

Variational quantum algorithm for molecular geometry optimization

Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum algorithm for finding the most stable structure of a molecule by explicitly considering the parametric dependence of the electronic Hamiltonian on the nuclear coordinates. The equilibrium geometry of the molecule is obtained by minimizing a more general cost function that depends on both the quantum circuit and the Hamiltonian parameters, which are simultaneously optimized at each step. The algorithm is applied to find the equilibrium geometries of the $\mathrm{H}_2$, $\mathrm{H}_3^+$, $\mathrm{BeH}_2$ and $\mathrm{H}_2\mathrm{O}$ molecules. The quantum circuits used to prepare the electronic ground state for each molecule were designed using an adaptive algorithm where excitation gates in the form of Givens rotations are selected according to the norm of their gradient. All quantum simulations are performed using the PennyLane library for quantum differentiable programming. The optimized geometrical parameters for the simulated molecules show an excellent agreement with their counterparts computed using classical quantum chemistry methods.

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