arXiv subjects

William Maxwell

Publications and source records attributed to William Maxwell.

13 recordsLinked to original sources

arXiv2026

Spectral Born machines: classically trainable quantum generative models for discrete data

We present \emph{spectral Born machines}, a class of quantum generative models that results from viewing and generalizing the class of IQP Born machines through the lens of group Fourier analysis. These quantum models exploit the quantum Fourier transform to create an inductive bias that make them naturally suited to learning integer-structured data, while remaining classically hard to sample from in general. Similar to IQP Born machines, spectral Born machines can be trained efficiently at scale on classical hardware via a maximum mean discrepancy loss based on graph spectral analysis, which we make available in a new \emph{tcdq} module of the PennyLane software platform. In numerical experiments, we show how the spectral bias of the model leads to significantly reduced parameter counts compared to unstructured approaches, and demonstrate the scalability of the software by training a 190-qubit model with over 1 million parameters to successfully learn a distribution of 93 nucleotide-long ribosomal RNA. Our results suggest that highly over-parameterized spectral Born machines may be immune to overfitting, even in strongly data-scarce regimes.

quant-ph↗

arXiv2026

Practical Estimation of Trotter Error for Hamiltonian Simulation

Trotter product formulas are a leading approach for Hamiltonian simulation on quantum computers, yet their practical performance has remained difficult to assess due to the challenge of accurately estimating the Trotter error. In this work, we develop new theoretical results, algorithms, and software tools that advance the state-of-the-art in Trotter error estimation by orders of magnitude in both scale and accuracy. On the theoretical side, we prove that in the asymptotic limit the error of a product formula depends on the diagonal elements of the Baker-Campbell-Hausdorff (BCH) error operator in the eigenbasis of the Hamiltonian, rather than its full spectral norm -- yielding an improved scaling for Hamiltonian simulation using product formulas. On the algorithmic side, we introduce a compact representation of the BCH expansion that reduces the number of commutators from $\mathcal{O}(n^3)$ to $\mathcal{O}(n)$ for second-order, and from $\mathcal{O}(n^5)$ to $\mathcal{O}(n^2)$ for fourth-order formulas on $n$ fragments, complemented by an importance sampling scheme to further reduce the computational cost. We provide implementations of these techniques in software and demonstrate their power on two applications: (i) X-ray absorption spectroscopy of an electronic Hamiltonian (Li$_4$Mn$_2$O) at up to 56 qubits using tensor networks; and (ii) vibronic dynamics of naphthalene at over 100 qubits using ML-MCTDH, where we find that naive analytical bounds overestimate the required number of Trotter steps by nearly five orders of magnitude. Our framework enables, for the first time, the accurate estimation of Trotter error at practically relevant system sizes, providing a foundation for fair algorithmic comparisons and rational design of product formulas.

quant-ph↗

arXiv2026

Theory and practice of Trotter product formulas for quantum chemistry

Trotter product formulas are a fundamental class of methods for Hamiltonian simulation, particularly attractive due to their low qubit requirements. However, they are often overlooked for use with fault-tolerant quantum algorithms, because of their perceived higher gate counts and the difficulty of estimating Trotter error. Here, we introduce Symmetry-Protected Randomized near-Integrable Trotter (SPRINT) formulas, a framework for building optimized product formulas for electronic structure Hamiltonians widely used in quantum chemistry. SPRINT integrates a generalization of classical near-integrability, randomization, symmetry protection, use of QROM, and other techniques into a thoroughly optimized methodology for Hamiltonian simulation. When applied to concrete simulation tasks, we find SPRINT leads to substantial reduction in gate count compared to previous approaches. Alongside SPRINT, we introduce and analyze a Generalized Rank Decomposition (GRADE) of electronic Hamiltonians that generalizes previous factorization methods. We apply these techniques to the task of simulating the X-ray absorption spectrum of Li$_4$Mn$_2$O, a candidate battery cathode material, leveraging recent advances in tight Trotter error estimation to carefully identify the best version of SPRINT for this problem. Using a Trotter error estimation tool developed in the PennyLane software platform, we show that SPRINT reduces the Toffoli gate cost by a factor of $4.5$ relative to the previous state of the art for this problem, with a gate cost only $\times 2.5$ higher than qubitization, while requiring a dramatic $\times 5.5$ fewer logical qubits. These results establish well-designed Trotter product formulas as an attractive Hamiltonian simulation method for industrially relevant problems in chemistry and materials science.

quant-ph↗

arXiv2025

On the expansion of Hanoi graphs

The famous Tower of Hanoi puzzle involves moving $n$ discs of distinct sizes from one of $p\geq 3$ pegs (traditionally $p=3$) to another of the pegs, subject to the constraints that only one disc may be moved at a time, and no disc can ever be placed on a disc smaller than itself. Much is known about the Hanoi graph $H_p^n$, whose $p^n$ vertices represent the configurations of the puzzle, and whose edges represent the pairs of configurations separated by a single legal move. In a previous paper, the present authors presented nearly tight asymptotic bounds of $O((p-2)^n)$ and $\Omega(n^{(1-p)/2}(p-2)^n)$ on the treewidth of this graph for fixed $p \geq 3$. In this paper we show that the upper bound is tight, by giving a matching lower bound of $\Omega((p-2)^n)$ for the expansion of $H_p^n$.

math.CO↗

arXiv2024

Quantum Algorithm for Vibronic Dynamics: Case Study on Singlet Fission Solar Cell Design

Vibronic interactions between nuclear motion and electronic states are critical for the accurate modeling of photochemistry. However, accurate simulations of fully quantum non-adiabatic dynamics are often prohibitively expensive for classical methods beyond small systems. In this work, we present a quantum algorithm based on product formulas for simulating time evolution under a general vibronic Hamiltonian in real space, capable of handling an arbitrary number of electronic states and vibrational modes. We develop the first trotterization scheme for vibronic Hamiltonians beyond two electronic states and introduce an array of optimization techniques for the exponentiation of each fragment in the product formula, resulting in a remarkably low cost of implementation. To demonstrate practical relevance, we outline a proof-of-principle integration of our algorithm into a materials discovery pipeline for designing more efficient singlet fission-based organic solar cells. We estimate that $100$ fs of propagation using a second-order Trotter product formula for a $6$-state, $21$-mode model of exciton transport at an anthracene dimer requires $154$ qubits and $2.76 \times 10^6$ Toffoli gates. While a $4$-state, $246$-mode model describing charge transfer at an anthracene-fullerene interface requires $1053$ qubits and $2.66 \times 10^7$ Toffoli gates.

quant-ph↗

arXiv2023

Spectral properties of random graphs with fixed equitable partition

We define a graph to be $S$-regular if it contains an equitable partition given by a matrix $S$. These graphs are generalizations of both regular and bipartite, biregular graphs. An $S$-regular matrix is defined then as a matrix on an $S$-regular graph consistent with the graph's equitable partition. In this paper we derive the limiting spectral density for large, random $S$-regular matrices as well as limiting functions of certain statistics for their eigenvector coordinates as a function of eigenvalue. These limiting functions are defined in terms of spectral measures on $S$-regular trees. In general, these spectral measures do not have a closed-form expression; however, we provide a defining system of polynomials for them. Finally, we explore eigenvalue bounds of $S$-regular graph, proving an expander mixing lemma, Alon-Bopana bound, and other eigenvalue inequalities in terms of the eigenvalues of the matrix $S$.

math.CO↗

arXiv2023

Exact Synthesis of Multiqubit Clifford-Cyclotomic Circuits

Let $n\geq 8$ be divisible by 4. The Clifford-cyclotomic gate set $\mathcal{G}_n$ is the universal gate set obtained by extending the Clifford gates with the $z$-rotation $T_n = \mathrm{diag}(1,\zeta_n)$, where $\zeta_n$ is a primitive $n$-th root of unity. In this note, we show that, when $n$ is a power of 2, a multiqubit unitary matrix $U$ can be exactly represented by a circuit over $\mathcal{G}_n$ if and only if the entries of $U$ belong to the ring $\mathbb{Z}[1/2,\zeta_n]$. We moreover show that $\log(n)-2$ ancillas are always sufficient to construct a circuit for $U$. Our results generalize prior work to an infinite family of gate sets and show that the limitations that apply to single-qubit unitaries, for which the correspondence between Clifford-cyclotomic operators and matrices over $\mathbb{Z}[1/2,\zeta_n]$ fails for all but finitely many values of $n$, can be overcome through the use of ancillas.

quant-ph↗

arXiv2023

An Incremental Span-Program-Based Algorithm and the Fine Print of Quantum Topological Data Analysis

We introduce a new quantum algorithm for computing the Betti numbers of a simplicial complex. In contrast to previous quantum algorithms that work by estimating the eigenvalues of the combinatorial Laplacian, our algorithm is an instance of the generic Incremental Algorithm for computing Betti numbers that incrementally adds simplices to the simplicial complex and tests whether or not they create a cycle. In contrast to existing quantum algorithms for computing Betti numbers that work best when the complex has close to the maximal number of simplices, our algorithm works best for sparse complexes. To test whether a simplex creates a cycle, we introduce a quantum span-program algorithm. We show that the query complexity of our span program is parameterized by quantities called the effective resistance and effective capacitance of the boundary of the simplex. Unfortunately, we also prove upper and lower bounds on the effective resistance and capacitance, showing both quantities can be exponentially large with respect to the size of the complex, implying that our algorithm would have to run for exponential time to exactly compute Betti numbers. However, as a corollary to these bounds, we show that the spectral gap of the combinatorial Laplacian can be exponentially small. As the runtime of all previous quantum algorithms for computing Betti numbers are parameterized by the inverse of the spectral gap, our bounds show that all quantum algorithms for computing Betti numbers must run for exponentially long to exactly compute Betti numbers. Finally, we prove some novel formulas for effective resistance and effective capacitance to give intuition for these quantities.

quant-ph↗

arXiv2021

Generalized max-flows and min-cuts in simplicial complexes

We consider high dimensional variants of the maximum flow and minimum cut problems in the setting of simplicial complexes and provide both algorithmic and hardness results. By viewing flows and cuts topologically in terms of the simplicial (co)boundary operator we can state these problems as linear programs and show that they are dual to one another. Unlike graphs, complexes with integral capacity constraints may have fractional max-flows. We show that computing a maximum integral flow is NP-hard. Moreover, we give a combinatorial definition of a simplicial cut that seems more natural in the context of optimization problems and show that computing such a cut is NP-hard. However, we provide conditions on the simplicial complex for when the cut found by the linear program is a combinatorial cut. For $d$-dimensional simplicial complexes embedded into $\mathbb{R}^{d+1}$ we provide algorithms operating on the dual graph: computing a maximum flow is dual to computing a shortest path and computing a minimum cut is dual to computing a minimum cost circulation. Finally, we investigate the Ford-Fulkerson algorithm on simplicial complexes, prove its correctness, and provide a heuristic which guarantees it to halt.

cs.DS↗

arXiv2020

On the treewidth of Hanoi graphs

The objective of the well-known Towers of Hanoi puzzle is to move a set of disks one at a time from one of a set of pegs to another, while keeping the disks sorted on each peg. We propose an adversarial variation in which the first player forbids a set of states in the puzzle, and the second player must then convert one randomly-selected state to another without passing through forbidden states. Analyzing this version raises the question of the treewidth of Hanoi graphs. We find this number exactly for three-peg puzzles and provide nearly-tight asymptotic bounds for larger numbers of pegs.

cs.DM↗

arXiv2020

Low-stretch spanning trees of graphs with bounded width

We study the problem of low-stretch spanning trees in graphs of bounded width: bandwidth, cutwidth, and treewidth. We show that any simple connected graph $G$ with a linear arrangement of bandwidth $b$ can be embedded into a distribution $\mathcal T$ of spanning trees such that the expected stretch of each edge of $G$ is $O(b^2)$. Our proof implies a linear time algorithm for sampling from $\mathcal T$. Therefore, we have a linear time algorithm that finds a spanning tree of $G$ with average stretch $O(b^2)$ with high probability. We also describe a deterministic linear-time algorithm for computing a spanning tree of $G$ with average stretch $O(b^3)$. For graphs of cutwidth $c$, we construct a spanning tree with stretch $O(c^2)$ in linear time. Finally, when $G$ has treewidth $k$ we provide a dynamic programming algorithm computing a minimum stretch spanning tree of $G$ that runs in polynomial time with respect to the number of vertices of $G$.

cs.DS↗

arXiv2020

Minimum bounded chains and minimum homologous chains in embedded simplicial complexes

We study two optimization problems on simplicial complexes with homology over $\mathbb{Z}_2$, the minimum bounded chain problem: given a $d$-dimensional complex $\mathcal{K}$ embedded in $\mathbb{R}^{d+1}$ and a null-homologous $(d-1)$-cycle $C$ in $\mathcal{K}$, find the minimum $d$-chain with boundary $C$, and the minimum homologous chain problem: given a $(d+1)$-manifold $\mathcal{M}$ and a $d$-chain $D$ in $\mathcal{M}$, find the minimum $d$-chain homologous to $D$. We show strong hardness results for both problems even for small values of $d$; $d = 2$ for the former problem, and $d=1$ for the latter problem. We show that both problems are APX-hard, and hard to approximate within any constant factor assuming the unique games conjecture. On the positive side, we show that both problems are fixed parameter tractable with respect to the size of the optimal solution. Moreover, we provide an $O(\sqrt{\log \beta_d})$-approximation algorithm for the minimum bounded chain problem where $\beta_d$ is the $d$th Betti number of $\mathcal{K}$. Finally, we provide an $O(\sqrt{\log n_{d+1}})$-approximation algorithm for the minimum homologous chain problem where $n_{d+1}$ is the number of $d$-simplices in $\mathcal{M}$.

cs.CG↗

arXiv2019

A baseline for unsupervised advanced persistent threat detection in system-level provenance

Advanced persistent threats (APT) are stealthy, sophisticated, and unpredictable cyberattacks that can steal intellectual property, damage critical infrastructure, or cause millions of dollars in damage. Detecting APTs by monitoring system-level activity is difficult because manually inspecting the high volume of normal system activity is overwhelming for security analysts. We evaluate the effectiveness of unsupervised batch and streaming anomaly detection algorithms over multiple gigabytes of provenance traces recorded on four different operating systems to determine whether they can detect realistic APT-like attacks reliably and efficiently. This report is the first detailed study of the effectiveness of generic unsupervised anomaly detection techniques in this setting.

cs.CR↗