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Allostery refers to the puzzling phenomenon of long-range communication between distant sites in proteins. Despite its importance in biomolecular regulation and signal transduction, the underlying dynamical process is not well understood. This study introduces a dynamical model of allosteric communication based on "contact clusters"-localized groups of highly correlated contacts that facilitate interactions between secondary structures. The model shows that allostery involves a multi-step process with cooperative contact changes within clusters and communication between distant clusters mediated by rigid secondary structures. Considering time-dependent experiments on a photoswitchable PDZ3 domain, extensive (in total $\sim 500\,\mu$s) molecular dynamics simulations are conducted that directly monitor the photoinduced allosteric transition. The structural reorganization is illustrated by the time evolution of the contact clusters and the ligand, which affects the nonlocal coupling between distant clusters. A timescale analysis reveals dynamics from nano- to microseconds, which are in excellent agreement with the experimentally measured timescales.

In this study, we conduct a comparative analysis of deep learning-based noise reduction methods in low signal-to-noise ratio (SNR) scenarios. Our investigation primarily focuses on five key aspects: The impact of training data, the influence of various loss functions, the effectiveness of direct and indirect speech estimation techniques, the efficacy of masking, mapping, and deep filtering methodologies, and the exploration of different model capacities on noise reduction performance and speech quality. Through comprehensive experimentation, we provide insights into the strengths, weaknesses, and applicability of these methods in low SNR environments. The findings derived from our analysis are intended to assist both researchers and practitioners in selecting better techniques tailored to their specific applications within the domain of low SNR noise reduction., Comment: 5 pages, 4 figures

Quantum transport is often characterized not just by mean observables like the particle or energy current, but by their fluctuations and higher moments, which can act as detailed probes of the physical mechanisms at play. However, relatively few theoretical methods are able to access the full counting statistics (FCS) of transport processes through electronic junctions in strongly correlated regimes. While most experiments are concerned with the steady state properties, most accurate theoretical methods rely on computationally expensive propagation from a tractable initial state. Here, we propose a simple approach for computing the FCS through a junction directly at the steady state, utilizing the propagator noncrossing approximation (NCA). Compared to time propagation, our method offers reduced computational cost at the same level of approximation; but the idea can also be used within other approximations or as a basis for numerically exact techniques. We demonstrate the method's capabilities by investigating the impact of lead dimensionality on electronic transport in the nonequilibrium Anderson impurity model at the onset of Kondo physics. Our results reveal a distinct signature of one dimensional leads in the noise and Fano factor not present for other dimensionalities, showing the potential of FCS measurements as a probe of the environment surrounding a quantum dot.

Dialogue separation involves isolating a dialogue signal from a mixture, such as a movie or a TV program. This can be a necessary step to enable dialogue enhancement for broadcast-related applications. In this paper, ConcateNet for dialogue separation is proposed, which is based on a novel approach for processing local and global features aimed at better generalization for out-of-domain signals. ConcateNet is trained using a noise reduction-focused, publicly available dataset and evaluated using three datasets: two noise reduction-focused datasets (in-domain), which show competitive performance for ConcateNet, and a broadcast-focused dataset (out-of-domain), which verifies the better generalization performance for the proposed architecture compared to considered state-of-the-art noise-reduction methods.

The intersection body $IK$ of a star-body $K$ in $\mathbb{R}^n$ was introduced by E. Lutwak following the work of H. Busemann, and plays a central role in the dual Brunn-Minkowski theory. We show that when $n \geq 3$, $I^2 K = c K$ iff $K$ is a centered ellipsoid, and hence $I K = c K$ iff $K$ is a centered Euclidean ball, answering long-standing questions by Lutwak, Gardner, and Fish-Nazarov-Ryabogin-Zvavitch. To this end, we recast the iterated intersection body equation as an Euler-Lagrange equation for a certain volume functional under radial perturbations, derive new formulas for the volume of $I K$, and introduce a continuous version of Steiner symmetrization for Lipschitz star-bodies, which (surprisingly) yields a useful radial perturbation exactly when $n\geq 3$., Comment: 47 pages, corrected possible ambiguity in formulation of Theorem 1.13 and Proposition 7.3. Lemma 7.2 has been modified to contain both a necessary and sufficient condition, and a more useful necessary condition which is all we require in the sequel

While the blockchain-based smart contract has become a hot topic of research over the last decade, not the least in the context of Industry 4.0, it now has well-known legal and technical shortcomings that currently prohibit its real-world application. These shortcomings come from (1) that a smart contract is a computer program, not a document describing legal obligations, and (2) that blockchain-based systems are complicated to use and operate. In this paper, we present a refined and extended summary of our work taking key technologies from the blockchain sphere and applying them to the ricardian contract, which is a traditional contract in digital form with machine-readable parameters. By putting the ricardian contract in the context of our contract network architecture, we facilitate the infrastructure required for contracts to be offered, negotiated, performed, renegotiated and terminated in a completely digital and automatable fashion. Our architecture circumvents the legal issues of blockchains by facilitating an artifact very much alike a traditional contract, as well as its operational complexity by requiring consensus only between nodes representing directly involved parties. To demonstrate its utility, we also present how it could be used for (1) private data purchasing, (2) treasury management, (3) order-driven manufacturing and (4) automated device on-boarding., Comment: 11 pages, 9 figures

In the nonlocal Almgren problem, the goal is to investigate the convexity of a minimizer under a mass constraint via a nonlocal free energy generated with some nonlocal perimeter and convex potential. In the paper, the main result is a quantitative stability theorem for the nonlocal free energy assuming symmetry on the potential. In addition, several results that involve uniqueness, non-existence, and moduli estimates from the theory for crystals are proven also in the nonlocal context.

We investigate here the sign uncertainty phenomenon for bandlimited functions, with a competing condition given by integration with respect to a general measure. Our main result provides a framework related to the theory of de Branges spaces of entire functions, that allows one to find the sharp constants and classify the extremizers in a broad range of situations. We discuss an application in number theory, in connection to bounds for zeros of $L$-functions., Comment: 26 pages

We developed SaludConectaMX as a comprehensive system to track and understand the determinants of complications throughout chemotherapy treatment for children with cancer in Mexico. SaludConectaMX is unique in that it integrates patient clinical indicators with social determinants and caregiver mental health, forming a social-clinical perspective of the patient's evolving health trajectory. The system is composed of a web application (for hospital staff) and a mobile application (for family caregivers), providing the opportunity for cooperative patient monitoring in both hospital and home settings. This paper presents the system's preliminary design and usability evaluation results from a 1.5-year pilot study. Our findings indicate that while the hospital web app demonstrates high completion rates and user satisfaction, the family mobile app requires additional improvements for optimal accessibility; statistical and qualitative data analysis illuminate pathways for system improvement. Based on this evidence, we formalize suggestions for health system development in LMICs, which HCI researchers may leverage in future work.

We present a method for blind acoustic parameter estimation from single-channel reverberant speech. The method is structured into three stages. In the first stage, a variational auto-encoder is trained to extract latent representations of acoustic impulse responses represented as mel-spectrograms. In the second stage, a separate speech encoder is trained to estimate low-dimensional representations from short segments of reverberant speech. Finally, the pre-trained speech encoder is combined with a small regression model and evaluated on two parameter regression tasks. Experimentally, the proposed method is shown to outperform a fully end-to-end trained baseline model., Comment: Accepted for publication at IWAENC 2024

Maslov's class $\overline{\text{K}}$ is an expressive fragment of First-Order Logic known to have decidable satisfiability problem, whose exact complexity, however, has not been established so far. We show that $\overline{\text{K}}$ has the exponential-sized model property, and hence its satisfiability problem is NExpTime-complete. Additionally, we get new complexity results on related fragments studied in the literature, and propose a new decidable extension of the uniform one-dimensional fragment (without equality). Our approach involves a use of satisfiability games tailored to $\overline{\text{K}}$ and a novel application of paradoxical tournament graphs., Comment: This is an extended version of the LICS'24 paper

Silicon Carbide (SiC) has several advantageous properties compared to Silicon (Si) that make it an appealing detector material, such as a larger charge carrier saturation velocity, bandgap, and thermal conductivity. While the current understanding of material and model parameters suffices to simulate unirradiated 4H-SiC devices using technical computer-aided design (TCAD), configurations to accurately predict performance degradation after high levels of irradiation due to induced defects acting as traps and recombination centers do not exist. Despite increasing efforts to characterize the introduction and nature of such defects in 4H-SiC, published results are often contradictory. This work presents a bulk radiation damage model for TCAD simulations based on measurements on 50 $\mu m$ 4H-SiC pad diodes, neutron-irradiated at various fluxes ranging from $5\times 10^{14}$ $n_{eq}/cm^2$ to $1\times 10^{16}$ $n_{eq}/cm^2$. The model accurately predicts internal electric shifts, such as flattening of the detector capacitance, degradation in charge collection efficiency (CCE), and signal detection capabilities under forward bias conditions up to high bias. It further introduces the EH$_4$ defect cluster as major lifetime killer and reinforces the assumption of the EH$_{6,7}$ deep-level defect to be of donor type., Comment: Proceeding of a Poster talk at the 16th Pisa Meeting on Advanced Detectors

Diverse and realistic floor plan data are essential for the development of useful computer-aided methods in architectural design. Today's large-scale floor plan datasets predominantly feature simple floor plan layouts, typically representing single-apartment dwellings only. To compensate for the mismatch between current datasets and the real world, we develop \textbf{Modified Swiss Dwellings} (MSD) -- the first large-scale floor plan dataset that contains a significant share of layouts of multi-apartment dwellings. MSD features over 5.3K floor plans of medium- to large-scale building complexes, covering over 18.9K distinct apartments. We validate that existing approaches for floor plan generation, while effective in simpler scenarios, cannot yet seamlessly address the challenges posed by MSD. Our benchmark calls for new research in floor plan machine understanding. Code and data are open., Comment: ECCV 2024 (incl. Suppl. Mat.)

This paper presents "Emotion Talk," a system designed to provide continuous emotional support through audio messages for psychological assistance. The primary objective is to offer consistent support to patients outside traditional therapy sessions by analyzing audio messages to detect emotions and generate appropriate responses. The solution focuses on Portuguese-speaking users, ensuring that the system is linguistically and culturally relevant. This system aims to complement and enhance the psychological follow-up process conducted by therapists, providing immediate and accessible assistance, especially in emergency situations where rapid response is crucial. Experimental results demonstrate the effectiveness of the proposed system, highlighting its potential in applications of psychological support.

In the present note we show, via the connection between chromatic polynomial and Potts model, that the Whitney Broken circuit theorem is in fact a special case of a more general identity relating the chromatic polynomial of a graph G=(V,E) to sums over forests of G associated to some partition scheme in G.

A matching cut of a graph is a partition of its vertex set in two such that no vertex has more than one neighbor across the cut. The Matching Cut problem asks if a graph has a matching cut. This problem, and its generalization d-cut, has drawn considerable attention of the algorithms and complexity community in the last decade, becoming a canonical example for parameterized enumeration algorithms and kernelization. In this paper, we introduce and study a generalization of Matching Cut, which we have named Matching Multicut: can we partition the vertex set of a graph in at least $\ell$ parts such that no vertex has more than one neighbor outside its part? We investigate this question in several settings. We start by showing that, contrary to Matching Cut, it is NP-hard on cubic graphs but that, when $\ell$ is a parameter, it admits a quasi-linear kernel. We also show an $O(\ell^{\frac{n}{2}})$ time exact exponential algorithm for general graphs and a $2^{O(t \log t)}n^{O(1)}$ time algorithm for graphs of treewidth at most $t$. We then study parameterized enumeration aspects of matching multicuts. First, we generalize the quadratic kernel of Golovach et. al for Enum Matching Cut parameterized by vertex cover, then use it to design a quadratic kernel for Enum Matching (Multi)cut parameterized by vertex-deletion distance to co-cluster. Our final contributions are on the vertex-deletion distance to cluster parameterization, where we show an FPT-delay algorithm for Enum Matching Multicut but that no polynomial kernel exists unless NP $\subseteq$ coNP/poly; we highlight that we have no such lower bound for Enum Matching Cut and consider it our main open question.

By merging algorithmic Matsubara integration with discrete pole representations we present a procedure to generate fully analytic closed form results for impurity problems at fixed perturbation order. To demonstrate the utility of this approach we study the Bethe lattice and evaluate the second order self-energy for which reliable benchmarks exist. We show that, when evaluating diagrams on the Matsubara axis, the analytic sums of pole representations are extremely precise. We point out the absence of a numerical sign problem in the evaluation, and explore the application of the same procedure for real-frequency evaluation of diagrams. We find that real-frequency results are subject to noise that is controlled at low temperatures and can be mitigated at additional computational expense. We further demonstrate the utility of this approach by evaluating dynamical mean-field and bold diagrammatic self-consistency schemes at both second and fourth order and compare to benchmarks where available., Comment: 10 pages, 8 figures

Despite its versatility and high chemical specificity, conventional NMR spectroscopy is limited in measurement throughput due to the need for high-homogeneity magnetic fields, necessitating sequential sample analysis, and bulky devices. Here, we propose a multichannel NMR device that overcomes these limitations that leverages the zero-to-ultralow field (ZULF) regime, where simultaneous detection of multiple samples is carried out via an array of compact optically pumped magnetometers (OPMs). A magnetic field is used only for pre-polarization, permitting the use of large-bore, high-field, inhomogeneous magnets that can accommodate many samples concurrently. Through systematic advances, we demonstrate high-sensitivity, high resolution ZULF NMR spectroscopy with sensitivity comparable to benchtop NMR systems. The spectroscopy remains robust without the need for field shimming for periods on the order of weeks. We show the detection of ZULF NMR signals from organic molecules without isotopic enrichment, and demonstrate the parallelized detection of three distinct samples simultaneously as a proof-of-concept, with the potential to scale further to over 100 channels at a cost comparable to high-resolution liquid state NMR systems. This work sets the stage for using multichannel "NMR camera" devices for inline reaction monitoring, robotic chemistry, quality control, and high-throughput assays., Comment: 6 pages, 5 figures

A precise dynamical characterization of quantum impurity models with multiple interacting orbitals is challenging. In quantum Monte Carlo methods, this is embodied by sign problems. A dynamical sign problem makes it exponentially difficult to simulate long times. A multi-orbital sign problem generally results in a prohibitive computational cost for systems with multiple impurity degrees of freedom even in static equilibrium calculations. Here, we present a numerically exact inchworm method that simultaneously alleviates both sign problems, enabling simulation of multi-orbital systems directly in the equilibrium or nonequilibrium steady-state. The method combines ideas from the recently developed steady-state inchworm Monte Carlo framework [Phys. Rev. Lett. 130, 186301 (2023)] with other ideas from the equilibrium multi-orbital inchworm algorithm [Phys. Rev. Lett. 124, 206405 (2020)]. We verify our method by comparison with analytical limits and numerical results from previous methods.

The accurate ab initio simulation of molecules and periodic solids with diagrammatic perturbation theory is an important task in quantum chemistry, condensed matter physics, and materials science. In this article, we present the WeakCoupling module of the open-source software package Green, which implements fully self-consistent diagrammatic weak coupling simulations, capable of dealing with real materials in the finite-temperature formalism. The code is licensed under the permissive MIT license. We provide self-consistent GW (scGW) and self-consistent second-order Green's function perturbation theory (GF2) solvers, analysis tools, and post-processing methods. This paper summarizes the theoretical methods implemented and provides background, tutorials and practical instructions for running simulations., Comment: 23 pages, 2 figures

Autonomous Vehicles (AVs), furnished with sensors capable of capturing essential vehicle dynamics such as speed, acceleration, and precise location, possess the capacity to execute intelligent maneuvers, including lane changes, in anticipation of approaching roadblocks. Nevertheless, the sheer volume of sensory data and the processing necessary to derive informed decisions can often overwhelm the vehicles, rendering them unable to handle the task independently. Consequently, a common approach in traffic scenarios involves transmitting the data to servers for processing, a practice that introduces challenges, particularly in situations demanding real-time processing. In response to this challenge, we present a novel DL-based semantic traffic control system that entrusts semantic encoding responsibilities to the vehicles themselves. This system processes driving decisions obtained from a Reinforcement Learning (RL) agent, streamlining the decision-making process. Specifically, our framework envisions scenarios where abrupt roadblocks materialize due to factors such as road maintenance, accidents, or vehicle repairs, necessitating vehicles to make determinations concerning lane-keeping or lane-changing actions to navigate past these obstacles. To formulate this scenario mathematically, we employ a Markov Decision Process (MDP) and harness the Deep Q Learning (DQN) algorithm to unearth viable solutions.

We investigate optimal decision making under imperfect recall, that is, when an agent forgets information it once held before. An example is the absentminded driver game, as well as team games in which the members have limited communication capabilities. In the framework of extensive-form games with imperfect recall, we analyze the computational complexities of finding equilibria in multiplayer settings across three different solution concepts: Nash, multiselves based on evidential decision theory (EDT), and multiselves based on causal decision theory (CDT). We are interested in both exact and approximate solution computation. As special cases, we consider (1) single-player games, (2) two-player zero-sum games and relationships to maximin values, and (3) games without exogenous stochasticity (chance nodes). We relate these problems to the complexity classes P, PPAD, PLS, $\Sigma_2^P$ , $\exists$R, and $\exists \forall$R., Comment: Long version of the paper that got accepted to the Thirty-Third International Joint Conference on Artificial Intelligence (IJCAI 2024). 35 pages, 10 figures, 1 table

The possibility of nonclassicality in networks unrelated to Bell's original eponymous theorem has recently attracted significant interest. Here, we identify a sufficient condition for being "outside the shadow of Bell's theorem" and introduce a testable criterion capable of certifying the novelty of instances of network-nonclassicality which we call minimal network nonclassicality. We provide examples of minimally network nonclassical correlations realizable in quantum theory as well as examples coming from more exotic operational probabilistic theories. In particular, we apply these concepts to the simplest configuration of the 3-chain scenario (a.k.a. the bilocality scenario) to prove that certain correlations have escaped the shadow of Bell's theorem. While some of the examples herein are unprecedented, we also revisit more familiar examples of network nonclassicality in order to highlight the contrast between our approach versus prior approaches with respect to assessing novelty., Comment: 20 pages, feedback most welcome

Effective exploration abilities are fundamental for robot swarms, especially when small, inexpensive robots are employed (e.g., micro- or nano-robots). Random walks are often the only viable choice if robots are too constrained regarding sensors and computation to implement state-of-the-art solutions. However, identifying the best random walk parameterisation may not be trivial. Additionally, variability among robots in terms of motion abilities-a very common condition when precise calibration is not possible-introduces the need for flexible solutions. This study explores how random walks that present chaotic or edge-of-chaos dynamics can be generated. We also evaluate their effectiveness for a simple exploration task performed by a swarm of simulated Kilobots. First, we show how Random Boolean Networks can be used as controllers for the Kilobots, achieving a significant performance improvement compared to the best parameterisation of a L\'evy-modulated Correlated Random Walk. Second, we demonstrate how chaotic dynamics are beneficial to maximise exploration effectiveness. Finally, we demonstrate how the exploration behavior produced by Boolean Networks can be optimized through an Evolutionary Robotics approach while maintaining the chaotic dynamics of the networks., Comment: This work has been submitted to the IEEE RA-L for possible publication

We consider the simultaneous control of the relative phase and populations of two-level quantum systems by an external field. We apply a reverse engineering approach, which allows obtaining an analytical expression for the control field depending upon two user-defined functions that dictate the population and the relative phase dynamics. We show that, in general, the prescribed functions for the dynamics cannot be chosen arbitrarily. We implement the reverse engineering technique to reach several target states using different kinds of functions to specify the system dynamics. We show that by adjusting these dynamical functions, we can produce different kinds of control fields. These controls can be easily build, needing, apart from the dynamical function themselves, only their derivatives. The methodology presented here will certainly find many applications that go beyond simple two-level systems.

Operator entanglement is a well-established measure of operator complexity across a system bipartition. In this work, we introduce a measure for the ability of a unitary channel to generate operator entanglement, representing an operator-level generalization of the state-space entangling power. This operator space entangling power is demonstrated to be linked to the scrambling properties of the unitary channel via the recently introduced concept of mutual averaged non-commutativity of quantum operator algebras. An upper bound for the operator space entangling power is identified, corresponding to unitary channels with scrambling properties akin to those of typical unitaries. Additionally, for Hamiltonian dynamics, we find that the short-time growth rate of the operator space entangling power matches the Gaussian scrambling rate of the bipartite out-of-time-order-correlator, establishing a direct link between information scrambling and operator entanglement generation for short time scales. Finally, we examine the average growth of local operator entanglement across a symmetric bipartition of a spin-chain. For dual-unitary circuits, a combination of analytical and numerical investigations demonstrates that the average growth of local operator entanglement exhibits two distinct regimes in relation to the operator space entangling power of the building-block gate., Comment: Accepted version. 10+5 pages, 4 figures

Methods for knowledge graph (KG) completion need to capture semantic regularities and use these regularities to infer plausible knowledge that is not explicitly stated. Most embedding-based methods are opaque in the kinds of regularities they can capture, although region-based KG embedding models have emerged as a more transparent alternative. By modeling relations as geometric regions in high-dimensional vector spaces, such models can explicitly capture semantic regularities in terms of the spatial arrangement of these regions. Unfortunately, existing region-based approaches are severely limited in the kinds of rules they can capture. We argue that this limitation arises because the considered regions are defined as the Cartesian product of two-dimensional regions. As an alternative, in this paper, we propose RESHUFFLE, a simple model based on ordering constraints that can faithfully capture a much larger class of rule bases than existing approaches. Moreover, the embeddings in our framework can be learned by a monotonic Graph Neural Network (GNN), which effectively acts as a differentiable rule base. This approach has the important advantage that embeddings can be easily updated as new knowledge is added to the KG. At the same time, since the resulting representations can be used similarly to standard KG embeddings, our approach is significantly more efficient than existing approaches to differentiable reasoning.

In this work, we take on the challenging task of building a single text-to-speech synthesis system that is capable of generating speech in over 7000 languages, many of which lack sufficient data for traditional TTS development. By leveraging a novel integration of massively multilingual pretraining and meta learning to approximate language representations, our approach enables zero-shot speech synthesis in languages without any available data. We validate our system's performance through objective measures and human evaluation across a diverse linguistic landscape. By releasing our code and models publicly, we aim to empower communities with limited linguistic resources and foster further innovation in the field of speech technology., Comment: accepted at Interspeech 2024

The logarithmic Sobolev inequality is fundamental in mathematical physics. Associated stability estimates are equivalent to uncertainty principles. Via a second moment bound, $W^{1,1}$ estimates are obtained in one dimension and similar $W_1$-quantitative estimates are investigated.

This paper introduces a new approach toward characterizing local structural features of two-dimensional particle systems. The approach can accurately identify and characterize defects in high-temperature crystals, distinguish a wide range of nominally disordered systems, and robustly describe complex structures such as grain boundaries. This paper also introduces two-dimensional functionality into the open-source software program VoroTop which automates this analysis. This software package is built on a recently-introduced multithreaded version of VORO++, enabling the analysis of systems with billions of particles on high-performance computer architectures., Comment: 24 pages, 10 figures

The near universal references to the above paper by most of the major US media outlets and blogs since Katrina and Rita made US landfall requires a response from a few of us who study hurricanes. Having been involved with hurricane research and forecasting for nearly 50 years, I feel I have an obligation to offer comments on this paper's findings which, in my view, are not valid. This paper concludes that global tropical cyclone net power dissipation (or friction times wind) taken to be proportional to the sum of each cyclone's individual 6-hour track period maximum wind speed (Vmax^3) has undergone large (more than doubled) increases over the last 30 years. The author associates these frictional energy dissipation increases with rising mean sea surface temperatures (SSTs) and implies that these SST increases may, in part, be related to human activity. If true, this is a very important finding that has great relevance as regards to the globe's future climate and future hurricane destruction. But, the author's apparent "blockbuster" results and his interpretation of his calculations are not realistic.