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In this perspective article, we revisit and critically evaluate prevailing viewpoints on the capabilities and limitations of near-term quantum computing and its potential transition toward fully fault-tolerant quantum computing. We examine theoretical no-go results and their implications, addressing misconceptions about the practicality of quantum error mitigation techniques and variational quantum algorithms. By emphasizing the nuances of error scaling, circuit depth, and algorithmic feasibility, we highlight viable near-term applications and synergies between error mitigation and early fault-tolerant architectures. Our discussion explores strategies for addressing current challenges, such as barren plateaus in variational circuits and the integration of quantum error mitigation and quantum error correction techniques. We aim to underscore the importance of continued innovation in hardware and algorithmic design to bridge the gap between theoretical potential and practical utility, paving the way for meaningful quantum advantage in the era of late noisy intermediate scale and early fault-tolerant quantum devices., Comment: Comments welcome

Partially observable Markov decision processes (POMDPs) form a prominent model for uncertainty in sequential decision making. We are interested in constructing algorithms with theoretical guarantees to determine whether the agent has a strategy ensuring a given specification with probability 1. This well-studied problem is known to be undecidable already for very simple omega-regular objectives, because of the difficulty of reasoning on uncertain events. We introduce a revelation mechanism which restricts information loss by requiring that almost surely the agent has eventually full information of the current state. Our main technical results are to construct exact algorithms for two classes of POMDPs called weakly and strongly revealing. Importantly, the decidable cases reduce to the analysis of a finite belief-support Markov decision process. This yields a conceptually simple and exact algorithm for a large class of POMDPs., Comment: Extended version of paper accepted to AAAI 2025. 26 pages, 10 figures

Photonic integrated circuits (PICs) are crucial for advancing optical communications, promising substantial gains in data transmission speed, bandwidth, and energy efficiency compared to conventional electronics. Telecom-wavelength photodetectors, operating near 1550 nm, are indispensable in PICs, where they enable the sensitive and low-noise conversion of optical signals to electrical signals for efficient data processing. While silicon is ideal for passive optical components, its limited absorption in the optical telecommunication range (1260-1625 nm) typically necessitates integrating an alternative material, such as germanium, for photodetection - a process that introduces significant fabrication challenges. Here, we present a high-performance, all-silicon photodetector, grating- and waveguide-coupled, which operates at room temperature within the optical telecom C band. By introducing deep-level impurities into silicon at concentrations close to the solid-solubility limit, we enable efficient sub-bandgap absorption without compromising recombination carrier lifetimes and mobilities. This detector achieves a responsivity of 0.56 A/W, a quantum efficiency of 44.8%, a bandwidth of 5.9 GHz, and a noise-equivalent power of 4.2E-10 W/(Hz)1/2 at 1550 nm, fulfilling requirements for telecom applications. Our approach provides a scalable and cost-effective solution for the monolithic integration of telecom-wavelength photodetectors into silicon-based PICs, advancing the development of compact photonic systems for modern communication infrastructures., Comment: 19 pages, 3 figures

Quantum circuits with local unitaries have emerged as a rich playground for the exploration of many-body quantum dynamics of discrete-time systems. While the intrinsic locality makes them particularly suited to run on current quantum processors, the task of verification at non-trivial scales is complicated for non-integrable systems. Here, we study a special class of maximally chaotic circuits known as dual unitary circuits -- exhibiting unitarity in both space and time -- that are known to have exact analytical solutions for certain correlation functions. With advances in noise learning and the implementation of novel error mitigation methods, we show that a superconducting quantum processor with 91 qubits is able to accurately simulate these correlators. We then probe dynamics beyond exact verification, by perturbing the circuits away from the dual unitary point, and compare our results to classical approximations with tensor networks. These results cement error-mitigated digital quantum simulation on pre-fault-tolerant quantum processors as a trustworthy platform for the exploration and discovery of novel emergent quantum many-body phases., Comment: 7 + 23 pages, 3 + 17 figures, 0 + 2 tables

Achieving high-precision measurements on near-term quantum devices is critical for advancing quantum computing applications. In this paper, we explore several practical techniques to enhance measurement accuracy using randomized measurements, focusing on minimizing shot overhead, circuit overhead, measurement noise, and time-dependent measurement noise. Our approach leverages locally biased random measurements to reduce shot overhead, in addition to repeated settings and parallel quantum detector tomography to reduce circuit overhead and mitigate measurement noise. Additionally, we employ a blended scheduling technique to mitigate time-dependent measurement noise. We demonstrate the effectiveness of these techniques through a case study on the molecular energy estimation of the BODIPY molecule using the Hartree-Fock state on an IBM Eagle r3 computer, showcasing significant improvements in measurement precision. These strategies pave the way for more reliable and accurate quantum computations, particularly in applications requiring precise molecular energy calculations., Comment: 15 pages, 8 figures

We study algorithms to analyze a particular class of Markov population processes that is often used in epidemiology. More specifically, Markov binomial chains are the model that arises from stochastic time-discretizations of classical compartmental models. In this work we formalize this class of Markov population processes and focus on the problem of computing the expected time to termination in a given such model. Our theoretical contributions include proving that Markov binomial chains whose flow of individuals through compartments is acyclic almost surely terminate. We give a PSPACE algorithm for the problem of approximating the time to termination and a direct algorithm for the exact problem in the Blum-Shub-Smale model of computation. Finally, we provide a natural encoding of Markov binomial chains into a common input language for probabilistic model checkers. We implemented the latter encoding and present some initial empirical results showcasing what formal methods can do for practicing epidemilogists.

Diffusion models (DMs) have emerged as powerful foundation models for a variety of tasks, with a large focus in synthetic image generation. However, their requirement of large annotated datasets for training limits their applicability in medical imaging, where datasets are typically smaller and sparsely annotated. We introduce DiNO-Diffusion, a self-supervised method for training latent diffusion models (LDMs) that conditions the generation process on image embeddings extracted from DiNO. By eliminating the reliance on annotations, our training leverages over 868k unlabelled images from public chest X-Ray (CXR) datasets. Despite being self-supervised, DiNO-Diffusion shows comprehensive manifold coverage, with FID scores as low as 4.7, and emerging properties when evaluated in downstream tasks. It can be used to generate semantically-diverse synthetic datasets even from small data pools, demonstrating up to 20% AUC increase in classification performance when used for data augmentation. Images were generated with different sampling strategies over the DiNO embedding manifold and using real images as a starting point. Results suggest, DiNO-Diffusion could facilitate the creation of large datasets for flexible training of downstream AI models from limited amount of real data, while also holding potential for privacy preservation. Additionally, DiNO-Diffusion demonstrates zero-shot segmentation performance of up to 84.4% Dice score when evaluating lung lobe segmentation. This evidences good CXR image-anatomy alignment, akin to segmenting using textual descriptors on vanilla DMs. Finally, DiNO-Diffusion can be easily adapted to other medical imaging modalities or state-of-the-art diffusion models, opening the door for large-scale, multi-domain image generation pipelines for medical imaging., Comment: 12 pages, 5 figures

Error mitigation has elevated quantum computing to the scale of hundreds of qubits and tens of layers; however, yet larger scales (deeper circuits) are needed to fully exploit the potential of quantum computing to solve practical problems otherwise intractable. Here we demonstrate three key results that pave the way for the leap from quantum utility to quantum advantage: (1) we present a thorough derivation of random and systematic errors associated to the most advanced error mitigation strategies, including probabilistic error cancellation (PEC), zero noise extrapolation (ZNE) with probabilistic error amplification, and tensor-network error mitigation (TEM); (2) we prove that TEM (i) has the lowest sampling overhead among all three techniques under realistic noise, (ii) is optimal, in the sense that it saturates the universal lower cost bound for error mitigation, and (iii) is therefore the most promising approach to quantum advantage; (3) we propose a concrete notion of practical quantum advantage in terms of the universality of algorithms, stemming from the commercial need for a problem-independent quantum simulation device. We also establish a connection between error mitigation, relying on additional measurements, and error correction, relying on additional qubits, by demonstrating that TEM with a sufficient bond dimension works similarly to an error correcting code of distance 3. We foresee that the interplay and trade-off between the two resources will be the key to a smooth transition between error mitigation and error correction, and hence between near-term and fault-tolerant quantum computers. Meanwhile, we argue that quantum computing with optimal error mitigation, relying on modest classical computer power for tensor network contraction, has the potential to reach larger scales in accurate simulation than classical methods alone., Comment: 36 pages, 14 figures

The goal in quantum state transfer is to avoid the need to physically transport carriers of quantum information. This is achieved by using a suitably engineered Hamiltonian that induces the transfer of the state of one subsystem to another. A less known generalization of state transfer considers multiple systems such that any pair can exchange quantum information and transfers can take place at any time, starting and stopping independently. This is sometimes called routing of quantum states. State transfer in particular has received a great deal of attention, however the vast majority of results in both state transfer and routing concern qubits transferred in a network of restricted structure. Here we consider routing of single-mode Gaussian states and entanglement through complex networks of quantum harmonic oscillators. We compare a protocol where the transfer is completed in a single step but the effective Hamiltonian only approximately transfers the state with one where the transfer can in principle be perfect but the transfer is done in two steps, and also illustrate the state-dependency of the transfer fidelity. We find that even in a random and homogeneous network, the transfer fidelity still depends on the degree of the nodes for any link density, and that in both random and complex networks it is the community structure that controls the appearance of higher frequency normal modes useful for transfer. Finally, we find that networks of sufficient complexity may have superior routing performance over superficially similar random networks. Our results pave the way for further exploration of the role of community structure in state transfer and related tasks., Comment: 13 pages, 15 figures

We present the first algorithm for query learning of a class of Mealy machines with timers in a black-box context. Our algorithm is an extension of the L# algorithm of Vaandrager et al. to a timed setting. We rely on symbolic queries which empower us to reason on untimed executions while learning. Similarly to the algorithm for learning timed automata of Waga, these symbolic queries can be implemented using finitely many concrete queries. Experiments with a prototype implementation, written in Rust, show that our algorithm is able to efficiently learn realistic benchmarks., Comment: 65 pages, 13 figures

We propose a novel approach to the problem of controller design for environments modeled as Markov decision processes (MDPs). Specifically, we consider a hierarchical MDP a graph with each vertex populated by an MDP called a "room". We first apply deep reinforcement learning (DRL) to obtain low-level policies for each room, scaling to large rooms of unknown structure. We then apply reactive synthesis to obtain a high-level planner that chooses which low-level policy to execute in each room. The central challenge in synthesizing the planner is the need for modeling rooms. We address this challenge by developing a DRL procedure to train concise "latent" policies together with PAC guarantees on their performance. Unlike previous approaches, ours circumvents a model distillation step. Our approach combats sparse rewards in DRL and enables reusability of low-level policies. We demonstrate feasibility in a case study involving agent navigation amid moving obstacles., Comment: 19 pages main text, 17 pages Appendix (excluding references)

A pushdown vector addition system with states (PVASS) extends the model of vector addition systems with a pushdown stack. The algorithmic analysis of PVASS has applications such as static analysis of recursive programs manipulating integer variables. Unfortunately, reachability analysis, even for one-dimensional PVASS is not known to be decidable. We relax the model of one-dimensional PVASS to make the counter updates continuous and show that in this case reachability, coverability, and boundedness are decidable in polynomial time. In addition, for the extension of the model with lower-bound guards on the states, we show that coverability and reachability are in NP, and boundedness is in coNP., Comment: 2 tables, 6 figures, 12 pages

Compartmental models are used in epidemiology to capture the evolution of infectious diseases such as COVID-19 in a population by assigning members of it to compartments with labels such as susceptible, infected, and recovered. In a stochastic compartmental model the flow of individuals between compartments is determined probabilistically. We establish that certain stochastic compartment models can be encoded as probabilistic counter machines where the configurations are bounded. Based on the latter, we obtain simple descriptions of the models in the PRISM language. This enables the analysis of such compartmental models via probabilistic model checkers. Finally, we report on experimental results where we analyze results from a Belgian COVID-19 model using a probabilistic model checkers.

Characterization of noise in current near-term quantum devices is of paramount importance to fully use their computational power. However, direct quantum process tomography becomes unfeasible for systems composed of tens of qubits. A promising alternative method based on tensor networks was recently proposed [Nat. Commun. 14, 2858 (2023)]. In this paper, we adapt it for the characterization of noise channels on near-term quantum computers and investigate its performance thoroughly. In particular, we show how experimentally feasible tomographic samples are sufficient to accurately characterize realistic correlated noise models affecting individual layers of quantum circuits, and study its performance on systems composed of up to 20 qubits. Furthermore, we combine this noise characterization method with a recently proposed noise-aware tensor network error mitigation protocol for correcting outcomes in noisy circuits, resulting accurate estimations even on deep circuit instances. This positions the tensor-network-based noise characterization protocol as a valuable tool for practical error characterization and mitigation in the near-term quantum computing era., Comment: Updated version matching publication (minor modifications, added section on SPAM errors)

In recent years, informationally complete measurements have attracted considerable attention, especially in the context of classical shadows. In the particular case of informationally over-complete measurements, for which the number of possible outcomes exceeds the dimension of the space of linear operators in Hilbert space, the dual POVM operators used to interpret the measurement outcomes are not uniquely defined. In this work, we propose a method to optimize the dual operators after the measurements have been carried out in order to produce sharper, unbiased estimations of observables of interest. We discuss how this procedure can produce zero-variance estimations in cases where the classical shadows formalism, which relies on so-called canonical duals, incurs exponentially large measurement overheads. We also analyze the algorithm in the context of quantum simulation with randomized Pauli measurements, and show that it can significantly reduce statistical errors with respect to canonical duals on multiple observable estimations.

Artificial Intelligence (AI) based image analysis has an immense potential to support diagnostic histopathology, including cancer diagnostics. However, developing supervised AI methods requires large-scale annotated datasets. A potentially powerful solution is to augment training data with synthetic data. Latent diffusion models, which can generate high-quality, diverse synthetic images, are promising. However, the most common implementations rely on detailed textual descriptions, which are not generally available in this domain. This work proposes a method that constructs structured textual prompts from automatically extracted image features. We experiment with the PCam dataset, composed of tissue patches only loosely annotated as healthy or cancerous. We show that including image-derived features in the prompt, as opposed to only healthy and cancerous labels, improves the Fr\'echet Inception Distance (FID) from 178.8 to 90.2. We also show that pathologists find it challenging to detect synthetic images, with a median sensitivity/specificity of 0.55/0.55. Finally, we show that synthetic data effectively trains AI models.

In runtime verification, manually formalizing a specification for monitoring system executions is a tedious and error-prone process. To address this issue, we consider the problem of automatically synthesizing formal specifications from system executions. To demonstrate our approach, we consider the popular specification language Metric Temporal Logic (MTL), which is particularly tailored towards specifying temporal properties for cyber-physical systems (CPS). Most of the classical approaches for synthesizing temporal logic formulas aim at minimizing the size of the formula. However, for efficiency in monitoring, along with the size, the amount of "lookahead" required for the specification becomes relevant, especially for safety-critical applications. We formalize this notion and devise a learning algorithm that synthesizes concise formulas having bounded lookahead. To do so, our algorithm reduces the synthesis task to a series of satisfiability problems in Linear Real Arithmetic (LRA) and generates MTL formulas from their satisfying assignments. The reduction uses a novel encoding of a popular MTL monitoring procedure using LRA. Finally, we implement our algorithm in a tool called TEAL and demonstrate its ability to synthesize efficiently monitorable MTL formulas in a CPS application.

We study the non-linear extension of integer programming with greatest common divisor constraints of the form $\gcd(f,g) \sim d$, where $f$ and $g$ are linear polynomials, $d$ is a positive integer, and $\sim$ is a relation among $\leq, =, \neq$ and $\geq$. We show that the feasibility problem for these systems is in NP, and that an optimal solution minimizing a linear objective function, if it exists, has polynomial bit length. To show these results, we identify an expressive fragment of the existential theory of the integers with addition and divisibility that admits solutions of polynomial bit length. It was shown by Lipshitz [Trans. Am. Math. Soc., 235, pp. 271-283, 1978] that this theory adheres to a local-to-global principle in the following sense: a formula $\Phi$ is equi-satisfiable with a formula $\Psi$ in this theory such that $\Psi$ has a solution if and only if $\Psi$ has a solution modulo every prime $p$. We show that in our fragment, only a polynomial number of primes of polynomial bit length need to be considered, and that the solutions modulo prime numbers can be combined to yield a solution to $\Phi$ of polynomial bit length. As a technical by-product, we establish a Chinese-remainder-type theorem for systems of congruences and non-congruences showing that solution sizes do not depend on the magnitude of the moduli of non-congruences.

We study how to efficiently combine formal methods, Monte Carlo Tree Search (MCTS), and deep learning in order to produce high-quality receding horizon policies in large Markov Decision processes (MDPs). In particular, we use model-checking techniques to guide the MCTS algorithm in order to generate offline samples of high-quality decisions on a representative set of states of the MDP. Those samples can then be used to train a neural network that imitates the policy used to generate them. This neural network can either be used as a guide on a lower-latency MCTS online search, or alternatively be used as a full-fledged policy when minimal latency is required. We use statistical model checking to detect when additional samples are needed and to focus those additional samples on configurations where the learnt neural network policy differs from the (computationally-expensive) offline policy. We illustrate the use of our method on MDPs that model the Frozen Lake and Pac-Man environments -- two popular benchmarks to evaluate reinforcement-learning algorithms.

Until fault-tolerance becomes implementable at scale, quantum computing will heavily rely on noise mitigation techniques. While methods such as zero noise extrapolation with probabilistic error amplification (ZNE-PEA) and probabilistic error cancellation (PEC) have been successfully tested on hardware recently, their scalability to larger circuits may be limited. Here, we introduce the tensor-network error mitigation (TEM) algorithm, which acts in post-processing to correct the noise-induced errors in estimations of physical observables. The method consists of the construction of a tensor network representing the inverse of the global noise channel affecting the state of the quantum processor, and the consequent application of the map to informationally complete measurement outcomes obtained from the noisy state. TEM does therefore not require additional quantum operations other than the implementation of informationally complete POVMs, which can be achieved through randomised local measurements. The key advantage of TEM is that the measurement overhead is quadratically smaller than in PEC. We test TEM extensively in numerical simulations in different regimes. We find that TEM can be applied to circuits of twice the depth compared to what is achievable with PEC under realistic conditions with sparse Pauli-Lindblad noise, such as those in [E. van den Berg et al., Nat. Phys. (2023)]. By using Clifford circuits, we explore the capabilities of the method in wider and deeper circuits with lower noise levels. We find that in the case of 100 qubits and depth 100, both PEC and ZNE fail to produce accurate results by using $\sim 10^5$ shots, while TEM succeeds.

The geometric renormalization technique for complex networks has successfully revealed the multiscale self-similarity of real network topologies and can be applied to generate replicas at different length scales. In this letter, we extend the geometric renormalization framework to weighted networks, where the intensities of the interactions play a crucial role in their structural organization and function. Our findings demonstrate that weights in real networks exhibit multiscale self-similarity under a renormalization protocol that selects the connections with the maximum weight across increasingly longer length scales. We present a theory that elucidates this symmetry, and that sustains the selection of the maximum weight as a meaningful procedure. Based on our results, scaled-down replicas of weighted networks can be straightforwardly derived, facilitating the investigation of various size-dependent phenomena in downstream applications., Comment: 5 pages, 3 figures

We consider lexicographic bi-objective problems on Markov Decision Processes (MDPs), where we optimize one objective while guaranteeing optimality of another. We propose a two-stage technique for solving such problems when the objectives are related (in a way that we formalize). We instantiate our technique for two natural pairs of objectives: minimizing the (conditional) expected number of steps to a target while guaranteeing the optimal probability of reaching it; and maximizing the (conditional) expected average reward while guaranteeing an optimal probability of staying safe (w.r.t. some safe set of states). For the first combination of objectives, which covers the classical frozen lake environment from reinforcement learning, we also report on experiments performed using a prototype implementation of our algorithm and compare it with what can be obtained from state-of-the-art probabilistic model checkers solving optimal reachability.

In this work, we study properties of deterministic finite-state automata with timers, a subclass of timed automata proposed by Vaandrager et al. as a candidate for an efficiently learnable timed model. We first study the complexity of the configuration reachability problem for such automata and establish that it is PSPACE-complete. Then, as simultaneous timeouts (we call these, races) can occur in timed runs of such automata, we study the problem of determining whether it is possible to modify the delays between the actions in a run, in a way to avoid such races. The absence of races is important for modelling purposes and to streamline learning of automata with timers. We provide an effective characterization of when an automaton is race-avoiding and establish that the related decision problem is in 3EXP and PSPACE-hard., Comment: 35 pages, 9 figures

We study the complexity of reductions for weighted reachability in parametric Markov decision processes. That is, we say a state p is never worse than q if for all valuations of the polynomial indeterminates it is the case that the maximal expected weight that can be reached from p is greater than the same value from q. In terms of computational complexity, we establish that determining whether p is never worse than q is coETR-complete. On the positive side, we give a polynomial-time algorithm to compute the equivalence classes of the order we study for Markov chains. Additionally, we describe and implement two inference rules to under-approximate the never-worse relation and empirically show that it can be used as an efficient preprocessing step for the analysis of large Markov decision processes.

The remarkable performance of overparameterized deep neural networks (DNNs) must arise from an interplay between network architecture, training algorithms, and structure in the data. To disentangle these three components, we apply a Bayesian picture, based on the functions expressed by a DNN, to supervised learning. The prior over functions is determined by the network, and is varied by exploiting a transition between ordered and chaotic regimes. For Boolean function classification, we approximate the likelihood using the error spectrum of functions on data. When combined with the prior, this accurately predicts the posterior, measured for DNNs trained with stochastic gradient descent. This analysis reveals that structured data, combined with an intrinsic Occam's razor-like inductive bias towards (Kolmogorov) simple functions that is strong enough to counteract the exponential growth of the number of functions with complexity, is a key to the success of DNNs.

Although deep reinforcement learning (DRL) has many success stories, the large-scale deployment of policies learned through these advanced techniques in safety-critical scenarios is hindered by their lack of formal guarantees. Variational Markov Decision Processes (VAE-MDPs) are discrete latent space models that provide a reliable framework for distilling formally verifiable controllers from any RL policy. While the related guarantees address relevant practical aspects such as the satisfaction of performance and safety properties, the VAE approach suffers from several learning flaws (posterior collapse, slow learning speed, poor dynamics estimates), primarily due to the absence of abstraction and representation guarantees to support latent optimization. We introduce the Wasserstein auto-encoded MDP (WAE-MDP), a latent space model that fixes those issues by minimizing a penalized form of the optimal transport between the behaviors of the agent executing the original policy and the distilled policy, for which the formal guarantees apply. Our approach yields bisimulation guarantees while learning the distilled policy, allowing concrete optimization of the abstraction and representation model quality. Our experiments show that, besides distilling policies up to 10 times faster, the latent model quality is indeed better in general. Moreover, we present experiments from a simple time-to-failure verification algorithm on the latent space. The fact that our approach enables such simple verification techniques highlights its applicability., Comment: ICLR 2023, 10 pages main text, 14 pages appendix (excluding references)

We present an extension of the Temporal Logic Synthesis Format (TLSF). TLSF builds on standard LTL, but additionally supports high-level constructs, such as sets and functions, as well as parameters that allow a specification to define a whole a family of problems. Our extension introduces operators and a new semantics option for LTLf , i.e., LTL on finite executions., Comment: arXiv admin note: substantial text overlap with arXiv:1604.02284, arXiv:1601.05228

Partially Observable Markov Decision Processes (POMDPs) are used to model environments where the full state cannot be perceived by an agent. As such the agent needs to reason taking into account the past observations and actions. However, simply remembering the full history is generally intractable due to the exponential growth in the history space. Maintaining a probability distribution that models the belief over what the true state is can be used as a sufficient statistic of the history, but its computation requires access to the model of the environment and is often intractable. While SOTA algorithms use Recurrent Neural Networks to compress the observation-action history aiming to learn a sufficient statistic, they lack guarantees of success and can lead to sub-optimal policies. To overcome this, we propose the Wasserstein Belief Updater, an RL algorithm that learns a latent model of the POMDP and an approximation of the belief update. Our approach comes with theoretical guarantees on the quality of our approximation ensuring that our outputted beliefs allow for learning the optimal value function.

We present a self consistent field approach (SCF) within the Adaptive Derivative-Assembled Problem-Tailored Ansatz Variational Quantum Eigensolver (ADAPT-VQE) framework for efficient quantum simulations of chemical systems on near-term quantum computers. To this end, our ADAPT-VQE-SCF approach combines the idea of generating an ansatz with a small number of parameters, resulting in shallow-depth quantum circuits with a direct minimization of an energy expression which is correct to second order with respect to changes in the molecular orbital basis. Our numerical analysis, including calculations for the transition metal complex ferrocene (Fe$\rm (C_5H_5)_2$), indicates that convergence in the self-consistent orbital optimization loop can be reached without a considerable increase in the number of two-qubit gates in the quantum circuit by comparison to a VQE optimization in the initial molecular orbital basis. Moreover, the orbital optimization can be carried out simultaneously within each iteration of the ADAPT-VQE cycle. ADAPT-VQE-SCF thus allows us to implement a routine analogous to CASSCF, a cornerstone of state-of-the-art computational chemistry, in a hardware-efficient manner on near-term quantum computers. Hence, ADAPT-VQE-SCF paves the way towards a paradigm shift for quantitative quantum-chemistry simulations on quantum computers by requiring fewer qubits and opening up for the use of large and flexible atomic orbital basis sets in contrast to earlier methods that are predominantly based on the idea of full active spaces with minimal basis sets., Comment: 21 pages, 5 figures

We propose an estimation method for quantum measurement tomography (QMT) based on semidefinite programming (SDP), and discuss how it may be employed to detect experimental imperfections, such as shot noise and/or faulty preparation of the input states on near-term quantum computers. Moreover, if the positive operator-valued measure (POVM) we aim to characterize is informationally complete, we put forward a method for self-consistent tomography, i.e., for recovering a set of input states and POVM effects that is consistent with the experimental outcomes and does not assume any a priori knowledge about the input states of the tomography. Contrary to many methods that have been discussed in the literature, our approach does not rely on additional assumptions such as low noise or the existence of a reliable subset of input states., Comment: Accepted version

Quantum processing units boost entanglement at the level of hardware and enable physical simulations of highly correlated electron states in molecules and intermolecular chemical bonds. The variational quantum eigensolver provides a hardware-efficient toolbox for ground state simulation; however, with limitations in precision. Even in the absence of noise, the algorithm may result into a biased energy estimation, particularly with some shallower ansatz types. Noise additionally degrades entanglement and hinders the ground state energy estimation (especially if the noise is not fully characterized). Here we develop a method to exploit the quantum-classical interface provided by informationally complete measurements to use classical software on top of the hardware entanglement booster for ansatz- and noise-related error reduction. We use the tensor network representation of a quantum channel that drives the noisy state toward the ground one. The tensor network is a completely positive map by construction, but we elaborate on making the trace preservation condition local so as to activate the sweeping variational optimization. This method brings into reach energies below the noiseless ansatz by creating additional correlations among the qubits and denoising them. Analyzing the example of the stretched water molecule with a tangible entanglement, we argue that a hybrid strategy of using the quantum hardware together with the classical software outperforms a purely classical strategy provided the classical parts have the same bond dimension. The proposed optimization algorithm extends the variety of noise mitigation methods and facilitates the more accurate study of the energy landscape for deformed molecules. The algorithm can be applied as the final postprocessing step in the quantum hardware simulation of protein-ligand complexes in the context of drug design., Comment: 11 pages, 7 figures

Fermion-to-qubit mappings are used to represent fermionic modes on quantum computers, an essential first step in many quantum algorithms for electronic structure calculations. In this work, we present a formalism to design flexible fermion-to-qubit mappings from ternary trees. We discuss in an intuitive manner the connection between the generating trees' structure and certain properties of the resulting mapping, such as Pauli weight and the delocalisation of mode occupation. Moreover, we introduce a recipe that guarantees Fock basis states are mapped to computational basis states in qubit space, a desirable property for many applications in quantum computing. Based on this formalism, we introduce the Bonsai algorithm, which takes as input the potentially limited topology of the qubit connectivity of a quantum device and returns a tailored fermion-to-qubit mapping that reduces the SWAP overhead with respect to other paradigmatic mappings. We illustrate the algorithm by producing mappings for the heavy-hexagon topology widely used in IBM quantum computers. The resulting mappings have a favourable Pauli weight scaling $\mathcal{O}(\sqrt{N})$ on this connectivity, while ensuring that no SWAP gates are necessary for single excitation operations.

ADAPT-VQE stands out as a robust algorithm for constructing compact ans\"atze for molecular simulation. It enables to significantly reduce the circuit depth with respect to other methods, such as UCCSD, while achieving higher accuracy and not suffering from so-called barren plateaus that hinder the variational optimisation of many hardware-efficient ans\"atze. In its standard implementation, however, it introduces a considerable measurement overhead in the form of gradient evaluations trough estimations of many commutator operators. In this work, we mitigate this measurement overhead by exploiting a recently introduced method for energy evaluation relying on Adaptive Informationally complete generalised Measurements (AIM). Besides offering an efficient way to measure the energy itself, Informationally Complete (IC) measurement data can be reused to estimate all the commutators of the operators in the operator pool of ADAPT-VQE, using only classically efficient post-processing. We present the AIM-ADAPT-VQE scheme in detail, and investigate its performance with several H4 Hamiltonians and operator pools. Our numerical simulations indicate that the measurement data obtained to evaluate the energy can be reused to implement ADAPT-VQE with no additional measurement overhead for the systems considered here. In addition, we show that, if the energy is measured within chemical precision, the CNOT count in the resulting circuits is close to the ideal one. With scarce measurement data, AIM-ADAPT-VQE still converges to the ground state with high probability, albeit with an increased circuit depth in some cases.

Deep Reinforcement Learning (RL) agents are susceptible to adversarial noise in their observations that can mislead their policies and decrease their performance. However, an adversary may be interested not only in decreasing the reward, but also in modifying specific temporal logic properties of the policy. This paper presents a metric that measures the exact impact of adversarial attacks against such properties. We use this metric to craft optimal adversarial attacks. Furthermore, we introduce a model checking method that allows us to verify the robustness of RL policies against adversarial attacks. Our empirical analysis confirms (1) the quality of our metric to craft adversarial attacks against temporal logic properties, and (2) that we are able to concisely assess a system's robustness against attacks., Comment: ICAART 2023 Paper (Technical Report)

Turing patterns, arising from the interplay between competing species of diffusive particles, has long been an important concept for describing non-equilibrium self-organization in nature, and has been extensively investigated in many chemical and biological systems. Historically, these patterns have been studied in extended systems and lattices. Recently, the Turing instability was found to produce topological patterns in networks with scale-free degree distributions and the small world property, although with an apparent absence of geometric organization. While hints of explicitly geometric patterns in simple network models (e.g Watts-Strogatz) have been found, the question of the exact nature and morphology of geometric Turing patterns in heterogeneous complex networks remains unresolved. In this work, we study the Turing instability in the framework of geometric random graph models, where the network topology is explained by an underlying geometric space. We demonstrate that not only can geometric patterns be observed, their wavelength can also be estimated by studying the eigenvectors of the annealed graph Laplacian. Finally, we show that Turing patterns can be found in geometric embeddings of real networks. These results indicate that there is a profound connection between the function of a network and its hidden geometry, even when the associated dynamical processes are exclusively determined by the network topology., Comment: 16 pages, 8 figures, 1 table

We present a new streaming algorithm to validate JSON documents against a set of constraints given as a JSON schema. Among the possible values a JSON document can hold, objects are unordered collections of key-value pairs while arrays are ordered collections of values. We prove that there always exists a visibly pushdown automaton (VPA) that accepts the same set of JSON documents as a JSON schema. Leveraging this result, our approach relies on learning a VPA for the provided schema. As the learned VPA assumes a fixed order on the key-value pairs of the objects, we abstract its transitions in a special kind of graph, and propose an efficient streaming algorithm using the VPA and its graph to decide whether a JSON document is valid for the schema. We evaluate the implementation of our algorithm on a number of random JSON documents, and compare it to the classical validation algorithm., Comment: 46 pages, 10 figures, published at TACAS 2023

The Born rule describes the probability of obtaining an outcome when measuring an observable of a quantum system. As it can only be tested by measuring many copies of the system under consideration, it does not hold for non-replicable systems. For these systems, we give a procedure to predict the future statistics of measurement outcomes through Repeated Measurements (RM). This is done by extending the validity of quantum mechanics to those systems admitting no replicas; we prove that if the statistics of the results acquired by performing RM on such systems is sufficiently similar to that obtained by the Born rule, the latter can be used effectively. We apply our framework to a repeatedly measured Unruh-DeWitt detector interacting with a massless scalar quantum field, which is an example of a system (detector) interacting with an uncontrollable environment (field) for which using RM is necessary. Analysing what an observer learns from the RM outcomes, we find a regime where history-dependent RM probabilities are close to the Born ones. Consequently, the latter can be used for all practical purposes. Finally, we numerically study inertial and accelerated detectors, showing that an observer can see the Unruh effect via RM., Comment: 31 pages, 9 figures; v2 includes new references; v3,v4 (accepted manuscript) includes some revisions

We study the geometry of reachability sets of continuous vector addition systems with states (VASS). In particular we establish that they are almost Minkowski sums of convex cones and zonotopes generated by the vectors labelling the transitions of the VASS. We use the latter to prove that short so-called linear path schemes suffice as witnesses of reachability in continuous VASS of fixed dimension. Then, we give new polynomial-time algorithms for the reachability problem for linear path schemes. Finally, we also establish that enriching the model with zero tests makes the reachability problem intractable already for linear path schemes of dimension two.

This paper presents COOL-MC, a tool that integrates state-of-the-art reinforcement learning (RL) and model checking. Specifically, the tool builds upon the OpenAI gym and the probabilistic model checker Storm. COOL-MC provides the following features: (1) a simulator to train RL policies in the OpenAI gym for Markov decision processes (MDPs) that are defined as input for Storm, (2) a new model builder for Storm, which uses callback functions to verify (neural network) RL policies, (3) formal abstractions that relate models and policies specified in OpenAI gym or Storm, and (4) algorithms to obtain bounds on the performance of so-called permissive policies. We describe the components and architecture of COOL-MC and demonstrate its features on multiple benchmark environments.

Protein-protein interaction (PPI) networks consist of the physical and/or functional interactions between the proteins of an organism. Since the biophysical and high-throughput methods used to form PPI networks are expensive, time-consuming, and often contain inaccuracies, the resulting networks are usually incomplete. In order to infer missing interactions in these networks, we propose a novel class of link prediction methods based on continuous-time classical and quantum random walks. In the case of quantum walks, we examine the usage of both the network adjacency and Laplacian matrices for controlling the walk dynamics. We define a score function based on the corresponding transition probabilities and perform tests on four real-world PPI datasets. Our results show that continuous-time classical random walks and quantum walks using the network adjacency matrix can successfully predict missing protein-protein interactions, with performance rivalling the state of the art., Comment: 9 pages, 5 figures