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We solve a long-standing open problem about the optimal codebook structure of codes in $n$-dimensional Euclidean space that consist of $n+1$ codewords subject to a codeword energy constraint, in terms of minimizing the average decoding error probability. The conjecture states that optimal codebooks are formed by the $n+1$ vertices of a regular simplex (the $n$-dimensional generalization of a regular tetrahedron) inscribed in the unit sphere. A self-contained proof of this conjecture is provided that hinges on symmetry arguments and leverages a relaxation approach that consists in jointly optimizing the codebook and the decision regions, rather than the codeword locations alone.

We present an artificial intelligence (AI) method for automatically computing the melting point based on coexistence simulations in the NPT ensemble. Given the interatomic interaction model, the method makes decisions regarding the number of atoms and temperature at which to conduct simulations, and based on the collected data predicts the melting point along with the uncertainty, which can be systematically improved with more data. We demonstrate how incorporating physical models of the solid-liquid coexistence evolution enhances the AI method's accuracy and enables optimal decision-making to effectively reduce predictive uncertainty. To validate our approach, we compare our results with approximately 20 melting point calculations from the literature. Remarkably, we observe significant deviations in about one-third of the cases, underscoring the need for accurate and reliable AI-based algorithms for materials property calculations.

The estimation of unknown parameters in simulations, also known as calibration, is crucial for practical management of epidemics and prediction of pandemic risk. A simple yet widely used approach is to estimate the parameters by minimizing the sum of the squared distances between actual observations and simulation outputs. It is shown in this paper that this method is inefficient, particularly when the epidemic models are developed based on certain simplifications of reality, also known as imperfect models which are commonly used in practice. To address this issue, a new estimator is introduced that is asymptotically consistent, has a smaller estimation variance than the least squares estimator, and achieves the semiparametric efficiency. Numerical studies are performed to examine the finite sample performance. The proposed method is applied to the analysis of the COVID-19 pandemic for 20 countries based on the SEIR (Susceptible-Exposed-Infectious-Recovered) model with both deterministic and stochastic simulations. The estimation of the parameters, including the basic reproduction number and the average incubation period, reveal the risk of disease outbreaks in each country and provide insights to the design of public health interventions.

In many modern statistical problems, the limited available data must be used both to develop the hypotheses to test, and to test these hypotheses-that is, both for exploratory and confirmatory data analysis. Reusing the same dataset for both exploration and testing can lead to massive selection bias, leading to many false discoveries. Selective inference is a framework that allows for performing valid inference even when the same data is reused for exploration and testing. In this work, we are interested in the problem of selective inference for data clustering, where a clustering procedure is used to hypothesize a separation of the data points into a collection of subgroups, and we then wish to test whether these data-dependent clusters in fact represent meaningful differences within the data. Recent work by Gao et al. [2022] provides a framework for doing selective inference for this setting, where a hierarchical clustering algorithm is used for producing the cluster assignments, which was then extended to k-means clustering by Chen and Witten [2022]. Both these works rely on assuming a known covariance structure for the data, but in practice, the noise level needs to be estimated-and this is particularly challenging when the true cluster structure is unknown. In our work, we extend this work to the setting of noise with unknown variance, and provide a selective inference method for this more general setting. Empirical results show that our new method is better able to maintain high power while controlling Type I error when the true noise level is unknown.

We describe a simple parallel-friendly lightweight graph reordering algorithm for COO graphs (edge lists). Our ``Batched Order By Attachment'' (BOBA) algorithm is linear in the number of edges in terms of reads and linear in the number of vertices for writes through to main memory. It is highly parallelizable on GPUs\@. We show that, compared to a randomized baseline, the ordering produced gives improved locality of reference in sparse matrix-vector multiplication (SpMV) as well as other graph algorithms. Moreover, it can substantially speed up the conversion from a COO representation to the compressed format CSR, a very common workflow. Thus, it can give \emph{end-to-end} speedups even in SpMV\@. Unlike other lightweight approaches, this reordering does not rely on explicitly knowing the degrees of the vertices, and indeed its runtime is comparable to that of computing degrees. Instead, it uses the structure and edge distribution inherent in the input edge list, making it a candidate for default use in a pragmatic graph creation pipeline. This algorithm is suitable for road-type networks as well as scale-free. It improves cache locality on both CPUs and GPUs, achieving hit rates similar to the heavyweight techniques (e.g., for SpMV, 7--52\% and 11--67\% in the L1 and L2 caches, respectively). Compared to randomly labeled graphs, BOBA-reordered graphs achieve end-to-end speedups of up to 3.45. The reordering time is approximately one order of magnitude faster than existing lightweight techniques and up to 2.5 orders of magnitude faster than heavyweight techniques.

Decision-makers often have access to a machine-learned prediction about demand, referred to as advice, which can potentially be utilized in online decision-making processes for resource allocation. However, exploiting such advice poses challenges due to its potential inaccuracy. To address this issue, we propose a framework that enhances online resource allocation decisions with potentially unreliable machine-learned (ML) advice. We assume here that this advice is represented by a general convex uncertainty set for the demand vector. We introduce a parameterized class of Pareto optimal online resource allocation algorithms that strike a balance between consistent and robust ratios. The consistent ratio measures the algorithm's performance (compared to the optimal hindsight solution) when the ML advice is accurate, while the robust ratio captures performance under an adversarial demand process when the advice is inaccurate. Specifically, in a C-Pareto optimal setting, we maximize the robust ratio while ensuring that the consistent ratio is at least C. Our proposed C-Pareto optimal algorithm is an adaptive protection level algorithm, which extends the classical fixed protection level algorithm introduced in Littlewood (2005) and Ball and Queyranne (2009). Solving a complex non-convex continuous optimization problem characterizes the adaptive protection level algorithm. To complement our algorithms, we present a simple method for computing the maximum achievable consistent ratio, which serves as an estimate for the maximum value of the ML advice. Additionally, we present numerical studies to evaluate the performance of our algorithm in comparison to benchmark algorithms. The results demonstrate that by adjusting the parameter C, our algorithms effectively strike a balance between worst-case and average performance, outperforming the benchmark algorithms.

We study extensions of Fr\'{e}chet means for random objects in the space ${\rm Sym}^+(p)$ of $p \times p$ symmetric positive-definite matrices using the scaling-rotation geometric framework introduced by Jung et al. [\textit{SIAM J. Matrix. Anal. Appl.} \textbf{36} (2015) 1180-1201]. The scaling-rotation framework is designed to enjoy a clearer interpretation of the changes in random ellipsoids in terms of scaling and rotation. In this work, we formally define the \emph{scaling-rotation (SR) mean set} to be the set of Fr\'{e}chet means in ${\rm Sym}^+(p)$ with respect to the scaling-rotation distance. Since computing such means requires a difficult optimization, we also define the \emph{partial scaling-rotation (PSR) mean set} lying on the space of eigen-decompositions as a proxy for the SR mean set. The PSR mean set is easier to compute and its projection to ${\rm Sym}^+(p)$ often coincides with SR mean set. Minimal conditions are required to ensure that the mean sets are non-empty. Because eigen-decompositions are never unique, neither are PSR means, but we give sufficient conditions for the sample PSR mean to be unique up to the action of a certain finite group. We also establish strong consistency of the sample PSR means as estimators of the population PSR mean set, and a central limit theorem. In an application to multivariate tensor-based morphometry, we demonstrate that a two-group test using the proposed PSR means can have greater power than the two-group test using the usual affine-invariant geometric framework for symmetric positive-definite matrices.

We consider leader election in clique networks, where $n$ nodes are connected by point-to-point communication links. For the synchronous clique under simultaneous wake-up, i.e., where all nodes start executing the algorithm in round $1$, we show a tradeoff between the number of messages and the amount of time. More specifically, we show that any deterministic algorithm with a message complexity of $n f(n)$ requires $\Omega\left(\frac{\log n}{\log f(n)+1}\right)$ rounds, for $f(n) = \Omega(\log n)$. Our result holds even if the node IDs are chosen from a relatively small set of size $\Theta(n\log n)$, as we are able to avoid using Ramsey's theorem. We also give an upper bound that improves over the previously-best tradeoff. Our second contribution for the synchronous clique under simultaneous wake-up is to show that $\Omega(n\log n)$ is in fact a lower bound on the message complexity that holds for any deterministic algorithm with a termination time $T(n)$. We complement this result by giving a simple deterministic algorithm that achieves leader election in sublinear time while sending only $o(n\log n)$ messages, if the ID space is of at most linear size. We also show that Las Vegas algorithms (that never fail) require $\Theta(n)$ messages. For the synchronous clique under adversarial wake-up, we show that $\Omega(n^{3/2})$ is a tight lower bound for randomized $2$-round algorithms. Finally, we turn our attention to the asynchronous clique: Assuming adversarial wake-up, we give a randomized algorithm that achieves a message complexity of $O(n^{1 + 1/k})$ and an asynchronous time complexity of $k+8$. For simultaneous wake-up, we translate the deterministic tradeoff algorithm of Afek and Gafni to the asynchronous model, thus partially answering an open problem they pose.

We revisit the problem of computing with noisy information considered in Feige et al. 1994, which includes computing the OR function from noisy queries, and computing the MAX, SEARCH and SORT functions from noisy pairwise comparisons. For $K$ given elements, the goal is to correctly recover the desired function with probability at least $1-\delta$ when the outcome of each query is flipped with probability $p$. We consider both the adaptive sampling setting where each query can be adaptively designed based on past outcomes, and the non-adaptive sampling setting where the query cannot depend on past outcomes. The prior work provides tight bounds on the worst-case query complexity in terms of the dependence on $K$. However, the upper and lower bounds do not match in terms of the dependence on $\delta$ and $p$. We improve the lower bounds for all the four functions under both adaptive and non-adaptive query models. Most of our lower bounds match the upper bounds up to constant factors when either $p$ or $\delta$ is bounded away from $0$, while the ratio between the best prior upper and lower bounds goes to infinity when $p\rightarrow 0$ or $p\rightarrow 1/2$. On the other hand, we also provide matching upper and lower bounds for the number of queries in expectation, improving both the upper and lower bounds for the variable-length query model.

Partial differential equations (PDEs) are ubiquitous in science and engineering. Prior quantum algorithms for solving the system of linear algebraic equations obtained from discretizing a PDE have a computational complexity that scales at least linearly with the condition number $\kappa$ of the matrices involved in the computation. For many practical applications, $\kappa$ scales polynomially with the size $N$ of the matrices, rendering a polynomial-in-$N$ complexity for these algorithms. Here we present a quantum algorithm with a complexity that is polylogarithmic in $N$ but is independent of $\kappa$ for a large class of PDEs. Our algorithm generates a quantum state that enables extracting features of the solution. Central to our methodology is using a wavelet basis as an auxiliary system of coordinates in which the condition number of associated matrices is independent of $N$ by a simple diagonal preconditioner. We present numerical simulations showing the effect of the wavelet preconditioner for several differential equations. Our work could provide a practical way to boost the performance of quantum-simulation algorithms where standard methods are used for discretization.