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We introduce two new approximation methods for the numerical evaluation of the long-range Coulomb potential and the approximation of the resulting high dimensional Two-Electron Integrals tensor (TEI) with long-range interactions arising in molecular simulations. The first method exploits the tensorized structure of the compressed two-electron integrals obtained through two-dimensional Chebyshev interpolation combined with Gaussian quadrature. The second method is based on the Fast Multipole Method (FMM). Numerical experiments for different medium size molecules on high quality basis sets outline the efficiency of the two methods. Detailed algorithmic is provided in this paper as well as numerical comparison of the introduced approaches.

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Integration:Integration, the VLSI Journal。 Explanation:集成,VLSI雜(za)志。 Publisher:Elsevier。 SIT:

Recent years have seen rapid progress at the intersection between causality and machine learning. Motivated by scientific applications involving high-dimensional data, in particular in biomedicine, we propose a deep neural architecture for learning causal relationships between variables from a combination of empirical data and prior causal knowledge. We combine convolutional and graph neural networks within a causal risk framework to provide a flexible and scalable approach. Empirical results include linear and nonlinear simulations (where the underlying causal structures are known and can be directly compared against), as well as a real biological example where the models are applied to high-dimensional molecular data and their output compared against entirely unseen validation experiments. These results demonstrate the feasibility of using deep learning approaches to learn causal networks in large-scale problems spanning thousands of variables.

Single-channel deep speech enhancement approaches often estimate a single multiplicative mask to extract clean speech without a measure of its accuracy. Instead, in this work, we propose to quantify the uncertainty associated with clean speech estimates in neural network-based speech enhancement. Predictive uncertainty is typically categorized into aleatoric uncertainty and epistemic uncertainty. The former accounts for the inherent uncertainty in data and the latter corresponds to the model uncertainty. Aiming for robust clean speech estimation and efficient predictive uncertainty quantification, we propose to integrate statistical complex Gaussian mixture models (CGMMs) into a deep speech enhancement framework. More specifically, we model the dependency between input and output stochastically by means of a conditional probability density and train a neural network to map the noisy input to the full posterior distribution of clean speech, modeled as a mixture of multiple complex Gaussian components. Experimental results on different datasets show that the proposed algorithm effectively captures predictive uncertainty and that combining powerful statistical models and deep learning also delivers a superior speech enhancement performance.

The quantum circuits that declare quantum supremacy, such as Google Sycamore [Nature \textbf{574}, 505 (2019)], raises a paradox in building reliable result references. While simulation on traditional computers seems the sole way to provide reliable verification, the required run time is doomed with an exponentially-increasing compute complexity. To find a way to validate current ``quantum-supremacy" circuits with more than $50$ qubits, we propose a simulation method that exploits the ``classical advantage" (the inherent ``store-and-compute" operation mode of von Neumann machines) of current supercomputers, and computes uncorrelated amplitudes of a random quantum circuit with an optimal reuse of the intermediate results and a minimal memory overhead throughout the process. Such a reuse strategy reduces the original linear scaling of the total compute cost against the number of amplitudes to a sublinear pattern, with greater reduction for more amplitudes. Based on a well-optimized implementation of this method on a new-generation Sunway supercomputer, we directly verify Sycamore by computing three million exact amplitudes for the experimentally generated bitstrings, obtaining an XEB fidelity of $0.191\%$ which closely matches the estimated value of $0.224\%$. Our computation scales up to $41,932,800$ cores with a sustained single-precision performance of $84.8$ Pflops, which is accomplished within $8.5$ days. Our method has a far-reaching impact in solving quantum many-body problems, statistical problems as well as combinatorial optimization problems where one often needs to contract many tensor networks which share a significant portion of tensors in common.

In this paper, we present a simple yet surprisingly effective technique to induce "selective amnesia" on a backdoored model. Our approach, called SEAM, has been inspired by the problem of catastrophic forgetting (CF), a long standing issue in continual learning. Our idea is to retrain a given DNN model on randomly labeled clean data, to induce a CF on the model, leading to a sudden forget on both primary and backdoor tasks; then we recover the primary task by retraining the randomized model on correctly labeled clean data. We analyzed SEAM by modeling the unlearning process as continual learning and further approximating a DNN using Neural Tangent Kernel for measuring CF. Our analysis shows that our random-labeling approach actually maximizes the CF on an unknown backdoor in the absence of triggered inputs, and also preserves some feature extraction in the network to enable a fast revival of the primary task. We further evaluated SEAM on both image processing and Natural Language Processing tasks, under both data contamination and training manipulation attacks, over thousands of models either trained on popular image datasets or provided by the TrojAI competition. Our experiments show that SEAM vastly outperforms the state-of-the-art unlearning techniques, achieving a high Fidelity (measuring the gap between the accuracy of the primary task and that of the backdoor) within a few minutes (about 30 times faster than training a model from scratch using the MNIST dataset), with only a small amount of clean data (0.1% of training data for TrojAI models).

This paper investigates the mean square error (MSE)-optimal conditional mean estimator (CME) in one-bit quantized systems in the context of channel estimation with jointly Gaussian inputs. We analyze the relationship of the generally nonlinear CME to the linear Bussgang estimator, a well-known method based on Bussgang's theorem. We highlight a novel observation that the Bussgang estimator is equal to the CME for different special cases, including the case of univariate Gaussian inputs and the case of multiple observations in the absence of additive noise prior to the quantization. For the general cases we conduct numerical simulations to quantify the gap between the Bussgang estimator and the CME. This gap increases for higher dimensions and longer pilot sequences. We propose an optimal pilot sequence, motivated by insights from the CME, and derive a novel closed-form expression of the MSE for that case. Afterwards, we find a closed-form limit of the MSE in the asymptotically large number of pilots regime that also holds for the Bussgang estimator. Lastly, we present numerical experiments for various system parameters and for different performance metrics which illuminate the behavior of the optimal channel estimator in the quantized regime. In this context, the well-known stochastic resonance effect that appears in quantized systems can be quantified.

The mathematical approaches for modeling dynamic traffic can roughly be divided into two categories: discrete packet routing models and continuous flow over time models. Despite very vital research activities on models in both categories, the connection between these approaches was poorly understood so far. In this work we build this connection by specifying a (competitive) packet routing model, which is discrete in terms of flow and time, and by proving its convergence to the intensively studied model of flows over time with deterministic queuing. More precisely, we prove that the limit of the convergence process, when decreasing the packet size and time step length in the packet routing model, constitutes a flow over time with multiple commodities. In addition, we show that the convergence result implies the existence of approximate equilibria in the competitive version of the packet routing model. This is of significant interest as exact pure Nash equilibria, similar to almost all other competitive models, cannot be guaranteed in the multi-commodity setting. Moreover, the introduced packet routing model with deterministic queuing is very application-oriented as it is based on the network loading module of the agent-based transport simulation MATSim. As the present work is the first mathematical formalization of this simulation, it provides a theoretical foundation and an environment for provable mathematical statements for MATSim.

In this paper, we consider the problem where a drone has to collect semantic information to classify multiple moving targets. In particular, we address the challenge of computing control inputs that move the drone to informative viewpoints, position and orientation, when the information is extracted using a "black-box" classifier, e.g., a deep learning neural network. These algorithms typically lack of analytical relationships between the viewpoints and their associated outputs, preventing their use in information-gathering schemes. To fill this gap, we propose a novel attention-based architecture, trained via Reinforcement Learning (RL), that outputs the next viewpoint for the drone favoring the acquisition of evidence from as many unclassified targets as possible while reasoning about their movement, orientation, and occlusions. Then, we use a low-level MPC controller to move the drone to the desired viewpoint taking into account its actual dynamics. We show that our approach not only outperforms a variety of baselines but also generalizes to scenarios unseen during training. Additionally, we show that the network scales to large numbers of targets and generalizes well to different movement dynamics of the targets.

High-performance classical simulator for quantum circuits, in particular the tensor network contraction algorithm, has become an important tool for the validation of noisy quantum computing. In order to address the memory limitations, the slicing technique is used to reduce the tensor dimensions, but it could also lead to additional computation overhead that greatly slows down the overall performance. This paper proposes novel lifetime-based methods to reduce the slicing overhead and improve the computing efficiency, including, an interpretation method to deal with slicing overhead, an inplace slicing strategy to find the smallest slicing set and an adaptive tensor network contraction path refiner customized for Sunway architecture. Experiments show that in most cases the slicing overhead with our inplace slicing strategy would be less than the Cotengra , which is the most used graph path optimization software at present. Finally, the resulting simulation time is reduced to 89.1s for the Sycamore quantum processor RQC, with a sustainable single-precision performance of 308.6Pflops using over 41M cores to generate 1M correlated samples, which is more than 5 times performance improvement compared to 60.4 Pflops in 2021 Gordon Bell Prize work.

A platoon refers to a group of vehicles traveling together in very close proximity. It has received significant attention from the autonomous vehicle research community due to its strong potential to significantly enhance fuel efficiency, driving safety, and driver comfort. Despite these advantages, recent research has revealed a detrimental effect of the extremely small intra-platoon gap on traffic flow for highway on-ramp merging. While existing control-based methods allow for adaptation of the intra-platoon gap to improve traffic flow, making an optimal control decision under the complex dynamics of traffic conditions remains a significant challenge due to the massive computational complexity. To this end, we present the design, implementation, and evaluation of a novel reinforcement learning framework that adaptively adjusts the intra-platoon gap of an individual platoon member to maximize traffic flow in response to dynamically changing, complex traffic conditions for highway on-ramp merging. The state space of the framework is carefully designed in consultation with the transportation literature to incorporate critical traffic parameters relevant to merging efficiency. A deep deterministic policy gradient algorithm is adopted to account for the continuous action space to ensure precise and continuous adjustment of the intra-platoon gap. An extensive simulation study demonstrates the effectiveness of the reinforcement learning-based approach for significantly improving traffic flow in various highway merging scenarios.

In-home gait analysis is important for providing early diagnosis and adaptive treatments for individuals with gait disorders. Existing systems include wearables and pressure mats, but they have limited scalability. Recent studies have developed vision-based systems to enable scalable, accurate in-home gait analysis, but it faces privacy concerns due to the exposure of people's appearances. Our prior work developed footstep-induced structural vibration sensing for gait monitoring, which is device-free, wide-ranged, and perceived as more privacy-friendly. Although it has succeeded in temporal gait event extraction, it shows limited performance for spatial gait parameter estimation due to imprecise footstep localization. In particular, the localization error mainly comes from the estimation error of the wave arrival time at the vibration sensors and its error propagation to wave velocity estimations. Therefore, we present GaitVibe+, a vibration-based footstep localization method fused with temporarily installed cameras for in-home gait analysis. Our method has two stages: fusion and operating. In the fusion stage, both cameras and vibration sensors are installed to record only a few trials of the subject's footstep data, through which we characterize the uncertainty in wave arrival time and model the wave velocity profiles for the given structure. In the operating stage, we remove the camera to preserve privacy at home. The footstep localization is conducted by estimating the time difference of arrival (TDoA) over multiple vibration sensors, whose accuracy is improved through the reduced uncertainty and velocity modeling during the fusion stage. We evaluate GaitVibe+ through a real-world experiment with 50 walking trials. With only 3 trials of multi-modal fusion, our approach has an average localization error of 0.22 meters, which reduces the spatial gait parameter error from 111% to 27%.

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