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Quantum machine learning has gained considerable attention as quantum technology advances, presenting a promising approach for efficiently learning complex data patterns. Despite this promise, most contemporary quantum methods require significant resources for variational parameter optimization and face issues with vanishing gradients, leading to experiments that are either limited in scale or lack potential for quantum advantage. To address this, we develop a general-purpose, gradient-free, and scalable quantum reservoir learning algorithm that harnesses the quantum dynamics of neutral-atom analog quantum computers to process data. We experimentally implement the algorithm, achieving competitive performance across various categories of machine learning tasks, including binary and multi-class classification, as well as timeseries prediction. Effective and improving learning is observed with increasing system sizes of up to 108 qubits, demonstrating the largest quantum machine learning experiment to date. We further observe comparative quantum kernel advantage in learning tasks by constructing synthetic datasets based on the geometric differences between generated quantum and classical data kernels. Our findings demonstrate the potential of utilizing classically intractable quantum correlations for effective machine learning. We expect these results to stimulate further extensions to different quantum hardware and machine learning paradigms, including early fault-tolerant hardware and generative machine learning tasks., Comment: 10 + 14 pages, 4 + 7 figures

The industrial manufacturing of chemicals consumes a significant amount of energy and raw materials. In principle, the development of new catalysts could greatly improve the efficiency of chemical production. However, the discovery of viable catalysts can be exceedingly challenging because it is difficult to know the efficacy of a candidate without experimentally synthesizing and characterizing it. This study explores the feasibility of using fault-tolerant quantum computers to accelerate the discovery of homogeneous catalysts for nitrogen fixation, an industrially important chemical process. It introduces a set of ground-state energy estimation problems representative of calculations needed for the discovery of homogeneous catalysts and analyzes them on three dimensions: economic utility, classical hardness, and quantum resource requirements. For the highest utility problem considered, two steps of a catalytic cycle for the generation of cyanate anion from dinitrogen, the economic utility of running these computations is estimated to be $200,000, and the required runtime for double-factorized phase estimation on a fault-tolerant superconducting device is estimated under conservative assumptions to be 139,000 QPU-hours. The computational cost of an equivalent DMRG calculation is estimated to be about 400,000 CPU-hours. These results suggest that, with continued development, it will be feasible for fault-tolerant quantum computers to accelerate the discovery of homogeneous catalysts., Comment: 27 pages, 11 tables, 8 figures plus appendix

We study the new $Z'$ boson as a portal for the production of Higgs bosons $h_0$ and $H_0$ predicted by the Bestest Little Higgs Model through the Higgs-strahlung processes $\mu^+\mu^- \to (Z, Z') \to Zh_0, ZH_0$. We focus on the resonance and non-resonance effects of the $Zh_0, ZH_0$ signals. In our analysis, we consider the center-of-mass energies of $\sqrt{s}=3, 4, 5, 6, 7, 10, 30$ TeV and integrated luminosities of ${\cal L}=2, 4, 6, 10, 30$ ${\rm ab^{-1}}$ projected for a future muon collider. The possibility of performing precision measurements for the Higgs bosons $h_0$ and $H_0$ is very promising at the future muon collider. Furthermore, our results may be helpful to the High Energy Physics community. Complementarily, we generate and provide the Feynman rules necessary for studying the processes $\mu^+\mu^- \to (Z, Z') \to Zh_0, ZH_0$., Comment: 35 pages, 11 figures

This study shows the feasibility of an eHealth solution for tackling eating habits and physical activity in the adolescent population. The participants were children from 11 to 15 years old. An intervention was carried out on 139 students in the intervention group and 91 students in the control group, in two schools during 14 weeks. The intervention group had access to the web through a user account and a password. They were able to create friendship relationships, post comments, give likes and interact with other users, as well as receive notifications and information about nutrition and physical activity on a daily basis and get (virtual) rewards for improving their habits. The control group did not have access to any of these features. The homogeneity of the samples in terms of gender, age, body mass index and initial health-related habits was demonstrated. Pre- and post-measurements were collected through self-reports on the application website. After applying multivariate analysis of variance, a significant alteration in the age-adjusted body mass index percentile was observed in the intervention group versus the control group, as well as in the PAQ-A score and the KIDMED score. It can be concluded that eHealth interventions can help to obtain healthy habits. More research is needed to examine the effectiveness in achieving adherence to these new habits.

BLDC motor applications require precise position and speed measurements, traditionally obtained with sensors. This article presents a method for estimating those measurements without position sensors using terminal phase voltages with attenuated spurious, acquired with a FPGA that also operates a PWM-controlled inverter. Voltages are labelled with electrical and virtual rotor states using an encoder that provides training and testing data for two three-layer ANNs with perceptron-based cascade topology. The first ANN estimates the position from features of voltages with incremental timestamps, and the second ANN estimates the speed from features of position differentials considering timestamps in an acquisition window. Sensor-based training and sensorless testing at 125 to 1,500 rpm with a loaded 8-pole-pair motor obtained absolute errors of 0.8 electrical degrees and 22 rpm. Results conclude that the overall position estimation significantly improved conventional and advanced methods, and the speed estimation slightly improved conventional methods, but was worse than in advanced ones.

One of the ways to encode many-body Hamiltonians on a quantum computer to obtain their eigen-energies through Quantum Phase Estimation is by means of the Trotter approximation. There were several ways proposed to assess the quality of this approximation based on estimating the norm of the difference between the exact and approximate evolution operators. Here, we would like to explore how these different error estimates are correlated with each other and whether they can be good predictors for the true Trotter approximation error in finding eigenvalues. For a set of small molecular systems we calculated the exact Trotter approximation errors of the first order Trotter formulas for the ground state electronic energies. Comparison of these errors with previously used upper bounds show almost no correlation over the systems and various Hamiltonian partitionings. On the other hand, building the Trotter approximation error estimation based on perturbation theory up to a second order in the time-step for eigenvalues provides estimates with very good correlations with the Trotter approximation errors. The developed perturbative estimates can be used for practical time-step and Hamiltonian partitioning selection protocols, which are paramount for an accurate assessment of resources needed for the estimation of energy eigenvalues under a target accuracy., Comment: 3 figures

We investigate some topological and spectral properties of Erd\H{o}s-R\'{e}nyi (ER) random digraphs $D(n,p)$. In terms of topological properties, our primary focus lies in analyzing the number of non-isolated vertices $V_x(D)$ as well as two vertex-degree-based topological indices: the Randi\'c index $R(D)$ and sum-connectivity index $\chi(D)$. First, by performing a scaling analysis we show that the average degree $\langle k \rangle$ serves as scaling parameter for the average values of $V_x(D)$, $R(D)$ and $\chi(D)$. Then, we also state expressions relating the number of arcs, spectral radius, and closed walks of length 2 to $(n,p)$, the parameters of ER random digraphs. Concerning spectral properties, we compute six different graph energies on $D(n,p)$. We start by validating $\langle k \rangle$ as the scaling parameter of the graph energies. Additionally, we reformulate a set of bounds previously reported in the literature for these energies as a function $(n,p)$. Finally, we phenomenologically state relations between energies that allow us to extend previously known bounds.

We consider the question of how correlated the system hardness is between classical algorithms of electronic structure theory in ground state estimation and quantum algorithms. To define the system hardness for classical algorithms we employ empirical criterion based on the deviation of electronic energies produced by coupled cluster and configuration interaction methods from the exact ones along multiple bonds dissociation in a set of molecular systems. For quantum algorithms, we have selected the Variational Quantum Eigensolver (VQE) and Quantum Phase Estimation (QPE) methods. As characteristics of the system hardness for quantum methods, we analyzed circuit depths for the state preparation, the number of quantum measurements needed for the energy expectation value, and various cost characteristics for the Hamiltonian encodings via Trotter approximation and linear combination of unitaries (LCU). Our results show that the quantum resource requirements are mostly unaffected by classical hardness, with the only exception being the state preparation part, which contributes to both VQE and QPE algorithm costs. However, there are clear indications that constructing the initial state with a significant overlap with the true ground state (>10%) is easier than obtaining the state with an energy expectation value within chemical precision. These results support optimism regarding the identification of a molecular system where a quantum algorithm excels over its classical counterpart, as quantum methods can maintain efficiency in classically challenging systems., Comment: 11 pages

In the current industry, the development of optimized mechanical components able to satisfy the customer requirements evolves quickly. Therefore, companies are asked for efficient solutions to improve their products in terms of stiffness and strength. In this sense, Topology Optimization has been extensively used to determine the best topology of structural components from the mechanical point of view. Its main objective is to distribute a given amount of material into a predefined domain to reach the maximum overall stiffness of the component. Besides, high-resolution solutions are essential to define the final distribution of material. Standard Topological Optimization tools are able to propose an optimal topology for the whole component, but when small topological details are required (i.e. trabecular-type structures) the computational cost is prohibitive. In order to mitigate this issue, the present work proposes a two-level topology optimization method to solve high-resolution problems by using density-based methods. The proposed methodology includes three steps: The first one subdivides the whole component in cells and generates a coarse optimized low-definition material distribution assigning one different density to each cell. The second one uses an equilibrating technique that provides tractions continuity between adjacent cells, thus ensuring the material inter-cell continuity after the cells optimization process. Finally, each cell is optimized at fine scale taking as input data the densities and the equilibrated tractions obtained from the macro problem. The main goal of this work is to efficiently solve high-resolution topology optimization problems using density-based methods, which would be unaffordable with standard computing facilities and the current methodologies., Comment: 23 pages

We consider bipartite tight-binding graphs composed by $N$ nodes split into two sets of equal size: one set containing nodes with on-site loss, the other set having nodes with on-site gain. The nodes are connected randomly with probability $p$. We give a rationale for the relevance of such "throttle/brake" coupled systems (physically open systems) to grasp the stability issues of complex networks in areas such as biochemistry, neurons or economy, for which their modelling in terms of non-hermitian Hamiltonians is still in infancy. Specifically, we measure the connectivity between the two sets with the parameter $\alpha$, which is the ratio of current adjacent pairs over the total number of possible adjacent pairs between the sets. For general undirected-graph setups, the non-hermitian Hamiltonian $H(\gamma,\alpha,N)$ of this model presents pseudo-Hermiticity, where $\gamma$ is the loss/gain strength. However, we show that for a given graph setup $H(\gamma,\alpha,N)$ becomes ${\cal PT}-$symmetric. In both scenarios (pseudo-Hermiticity and ${\cal PT}-$symmetric), depending on the parameter combination, the spectra of $H(\gamma,\alpha,N)$ can be real even when it is non-hermitian. Thus, we numerically characterize the average fractions of real and imaginary eigenvalues of $H(\gamma,\alpha,N)$ as a function of the parameter set $\{\gamma,\alpha,N\}$. We demonstrate, for both setups, that there is a well defined sector of the $\gamma\alpha-$plane (which grows with $N$) where the spectrum of $H(\gamma,\alpha,N)$ is predominantly real., Comment: 10 pages, 9 figures

Solving the electronic structure problem via unitary evolution of the electronic Hamiltonian is one of the promising applications of digital quantum computers. One of the practical strategies to implement the unitary evolution is via Trotterization, where a sequence of short-time evolutions of fast-forwardable (i.e. efficiently diagonalizable) Hamiltonian fragments is used. Given multiple choices of possible Hamiltonian decompositions to fast-forwardable fragments, the accuracy of the Hamiltonian evolution depends on the choice of the fragments. We assess efficiency of multiple Hamiltonian partitioning techniques using fermionic and qubit algebras for the Trotterization. Use of symmetries of the electronic Hamiltonian and its fragments significantly reduces the Trotter error. This reduction makes fermionic-based partitioning Trotter errors lower compared to those in qubit-based techniques. However, from the simulation-cost standpoint, fermionic methods tend to introduce quantum circuits with a greater number of T-gates at each Trotter step and thus are more computationally expensive compared to their qubit counterparts., Comment: 13 pages, 4 figures

We consider random geometric graphs on the plane characterized by a non-uniform density of vertices. In particular, we introduce a graph model where $n$ vertices are independently distributed in the unit disc with positions, in polar coordinates $(l,\theta)$, obeying the probability density functions $\rho(l)$ and $\rho(\theta)$. Here we choose $\rho(l)$ as a normal distribution with zero mean and variance $\sigma\in(0,\infty)$ and $\rho(\theta)$ as an uniform distribution in the interval $\theta\in [0,2\pi)$. Then, two vertices are connected by an edge if their Euclidian distance is less or equal than the connection radius $\ell$. We characterize the topological properties of this random graph model, which depends on the parameter set $(n,\sigma,\ell)$, by the use of the average degree $\left\langle k \right\rangle$ and the number of non-isolated vertices $V_\times$; while we approach their spectral properties with two measures on the graph adjacency matrix: the ratio of consecutive eigenvalue spacings $r$ and the Shannon entropy $S$ of eigenvectors. First we propose a heuristic expression for $\left\langle k(n,\sigma,\ell) \right\rangle$. Then, we look for the scaling properties of the normalized average measure $\left\langle \overline{X} \right\rangle$ (where $X$ stands for $V_\times$, $r$ and $S$) over graph ensembles. We demonstrate that the scaling parameter of $\left\langle \overline{V_\times} \right\rangle=\left\langle V_\times \right\rangle/n$ is indeed $\left\langle k \right\rangle$; with $\left\langle \overline{V_\times} \right\rangle \approx 1-\exp(-\left\langle k \right\rangle)$. Meanwhile, the scaling parameter of both $\left\langle \overline{r} \right\rangle$ and $\left\langle \overline{S} \right\rangle$ is proportional to $n^{-\gamma} \left\langle k \right\rangle$ with $\gamma\approx 0.16$., Comment: 15 pages, 14 figures

When molecular transitions strongly couple to photon modes, they form hybrid light-matter modes called polaritons. Collective vibrational strong coupling is a promising avenue for control of chemistry, but this can be deterred by the large number of quasi-degenerate dark modes. The macroscopic occupation of a single polariton mode by excitations, as observed in Bose-Einstein condensation, offers promise for overcoming this issue. Here we theoretically investigate the effect of vibrational polariton condensation on the kinetics of electron transfer processes. Compared with excitation with infrared laser sources, the condensate changes the reaction yield significantly due to additional channels with reduced activation barriers resulting from the large accumulation of energy in the lower polariton, and the many modes available for energy redistribution during the reaction. Our results offer tantalizing opportunities to use condensates for driving chemical reactions, kinetically bypassing usual constraints of fast intramolecular vibrational redistribution in condensed phase., Comment: Published in Nature Communications

Mutualistic networks are used to study the structure and processes inherent to mutualistic relationships. In this paper, we introduce a random matrix ensemble (RME) representing the adjacency matrices of mutualistic networks composed by two vertex sets of sizes $n$ and $m-n$. Our RME depends on three parameters: the network size $n$, the size of the smaller set $m$, and the connectivity between the two sets $\alpha$, where $\alpha$ is the ratio of current adjacent pairs over the total number of possible adjacent pairs between the sets. We focus on the the spectral, eigenvector and topological properties of the RME by computing, respectively, the ratio of consecutive eigenvalue spacings $r$, the Shannon entropy of the eigenvectors $S$, and the Randi\'c index $R$. First, within a random matrix theory approach (i.e., a statistical approach), we identify a parameter $\xi\equiv\xi(n,m,\alpha)$ that scales the average normalized measures $\left< \overline{X} \right>$ (with $X$ representing $r$, $S$ and $R$). Specifically, we show that (i) $\xi\propto \alpha n$ with a weak dependence on $m$, and (ii) for $\xi<1/10$ most vertices in the mutualistic network are isolated, while for $\xi>10$ the network acquires the properties of a complete network, i.e., the transition from isolated vertices to a complete-like behavior occurs in the interval $1/10<\xi<10$. Then, we demonstrate that our statistical approach predicts reasonably well the properties of real-world mutualistic networks; that is, the universal curves $\left< \overline{X} \right>$ vs. $\xi$ show good correspondence with the properties of real-world networks.

In this work we perform computational and analytical studies of the Randi\'c index $R(G)$ in Erd\"os-R\'{e}nyi models $G(n,p)$ characterized by $n$ vertices connected independently with probability $p \in (0,1)$. First, from a detailed scaling analysis, we show that $\left\langle \overline{R}(G) \right\rangle = \left\langle R(G)\right\rangle/(n/2)$ scales with the product $\xi\approx np$, so we can define three regimes: a regime of mostly isolated vertices when $\xi < 0.01$ ($R(G)\approx 0$), a transition regime for $0.01 < \xi < 10$ (where $0 10$ ($R(G)\approx n/2$). Then, motivated by the scaling of $\left\langle \overline{R}(G) \right\rangle$, we analytically (i) obtain new relations connecting $R(G)$ with other topological indices and characterize graphs which are extremal with respect to the relations obtained and (ii) apply these results in order to obtain inequalities on $R(G)$ for graphs in Erd\"os-R\'{e}nyi models., Comment: 28 pages, 10 figures

Bipartite graphs are often found to represent the connectivity between the components of many systems such as ecosystems. A bipartite graph is a set of $n$ nodes that is decomposed into two disjoint subsets, having $m$ and $n-m$ vertices each, such that there are no adjacent vertices within the same set. The connectivity between both sets, which is the relevant quantity in terms of connections, can be quantified by a parameter $\alpha\in[0,1]$ that equals the ratio of existent adjacent pairs over the total number of possible adjacent pairs. Here, we study the spectral and localization properties of such random bipartite graphs. Specifically, within a Random Matrix Theory (RMT) approach, we identify a scaling parameter $\xi\equiv\xi(n,m,\alpha)$ that fixes the localization properties of the eigenvectors of the adjacency matrices of random bipartite graphs. We also show that, when $\xi<1/10$ ($\xi>10$) the eigenvectors are localized (extended), whereas the localization--to--delocalization transition occurs in the interval $1/10<\xi<10$. Finally, given the potential applications of our findings, we round off the study by demonstrating that for fixed $\xi$, the spectral properties of our graph model are also universal., Comment: 17 pages, 10 figures

We explore the electroluminescence efficiency for a quantum mechanical model of a large number of molecular emitters embedded in an optical microcavity. We characterize the circumstances under which a microcavity enhances harvesting of triplet excitons via reverse intersystem-crossing (R-ISC) into singlet populations that can emit light. For that end, we develop a time-local master equation in a variationally optimized frame which allows for the exploration of the population dynamics of chemically relevant species in different regimes of emitter coupling to the condensed phase vibrational bath and to the microcavity photonic mode. For a vibrational bath that equilibrates faster than R-ISC (in emitters with weak singlet-triplet mixing), our results reveal that significant improvements in efficiencies with respect to the cavity-free counterpart can be obtained for strong coupling of the singlet exciton to a photonic mode, as long as the singlet to triplet exciton transition is within the inverted Marcus regime; under these circumstances, we show the possibility to overcome the detrimental delocalization of the polariton states across a macroscopic number of molecules. On the other hand, for a vibrational bath that equilibrates slower than R-ISC (i.e., emitters with strong singlet-triplet mixing), we find that while enhancemnents in photoluminiscence can be obtained via vibrational relaxation into polaritons, this only occurs for small number of emitters coupled to the photon mode, with delocalization of the polaritons across many emitters eventually being detrimental to electroluminescence efficiency. These findings provide insight on the tunability of optoelectronic processes in molecular materials due to weak and strong light-matter coupling.

In organic microcavities, hybrid light-matter states can form with energies that differ from the bare molecular excitation energies by nearly 1 eV. A timely question, given recent advances in the development of thermally activated delayed fluorescence materials, is whether strong light-matter coupling can be used to invert the ordering of singlet and triplet states and, in addition, enhance reverse intersystem crossing (RISC) rates. Here, we demonstrate a complete inversion of the singlet lower polariton and triplet excited states. We also unambiguously measure the RISC rate in strongly-coupled organic microcavities and find that, regardless of the large energy level shifts, it is unchanged compared to films of the bare molecules. This observation is a consequence of slow RISC to the lower polariton due to the delocalized nature of the state across many molecules and an inability to compete with RISC to the dark exciton reservoir, which occurs at a rate comparable to that in bare molecules.