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Multi-material design optimization problems can, after discretization, be solved by the iterative solution of simpler sub-problems which approximate the original problem at an expansion point to first order. In particular, models constructed from convex separable first order approximations have a long and successful tradition in the design optimization community and have led to powerful optimization tools like the prominently used method of moving asymptotes (MMA). In this paper, we introduce several new separable approximations to a model problem and examine them in terms of accuracy and fast evaluation. The models can, in general, be nonconvex and are based on the Sherman-Morrison-Woodbury matrix identity on the one hand, and on the mathematical concept of topological derivatives on the other hand. We show a surprising relation between two models originating from these two -- at a first sight -- very different concepts. Numerical experiments show a high level of accuracy for two of our proposed models while also their evaluation can be performed efficiently once enough data has been precomputed in an offline phase. Additionally it is demonstrated that suboptimal decisions can be avoided using our most accurate models.

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Projection operations are a typical computation bottleneck in online learning. In this paper, we enable projection-free online learning within the framework of Online Convex Optimization with Memory (OCO-M) -- OCO-M captures how the history of decisions affects the current outcome by allowing the online learning loss functions to depend on both current and past decisions. Particularly, we introduce the first projection-free meta-base learning algorithm with memory that minimizes dynamic regret, i.e., that minimizes the suboptimality against any sequence of time-varying decisions. We are motivated by artificial intelligence applications where autonomous agents need to adapt to time-varying environments in real-time, accounting for how past decisions affect the present. Examples of such applications are: online control of dynamical systems; statistical arbitrage; and time series prediction. The algorithm builds on the Online Frank-Wolfe (OFW) and Hedge algorithms. We demonstrate how our algorithm can be applied to the online control of linear time-varying systems in the presence of unpredictable process noise. To this end, we develop a controller with memory and bounded dynamic regret against any optimal time-varying linear feedback control policy. We validate our algorithm in simulated scenarios of online control of linear time-invariant systems.

Without writing a single line of code by a human, an example Monte Carlo simulation based application for stochastic dependence modeling with copulas is developed using a state-of-the-art large language model (LLM) fine-tuned for conversations. This includes interaction with ChatGPT in natural language and using mathematical formalism, which, under careful supervision by a human-expert, led to producing a working code in MATLAB, Python and R for sampling from a given copula model, evaluation of the model's density, performing maximum likelihood estimation, optimizing the code for parallel computing for CPUs as well as for GPUs, and visualization of the computed results. In contrast to other emerging studies that assess the accuracy of LLMs like ChatGPT on tasks from a selected area, this work rather investigates ways how to achieve a successful solution of a standard statistical task in a collaboration of a human-expert and artificial intelligence (AI). Particularly, through careful prompt engineering, we separate successful solutions generated by ChatGPT from unsuccessful ones, resulting in a comprehensive list of related pros and cons. It is demonstrated that if the typical pitfalls are avoided, we can substantially benefit from collaborating with an AI partner. For example, we show that if ChatGPT is not able to provide a correct solution due to a lack of or incorrect knowledge, the human-expert can feed it with the correct knowledge, e.g., in the form of mathematical theorems and formulas, and make it to apply the gained knowledge in order to provide a solution that is correct. Such ability presents an attractive opportunity to achieve a programmed solution even for users with rather limited knowledge of programming techniques.

Data-driven offline model-based optimization (MBO) is an established practical approach to black-box computational design problems for which the true objective function is unknown and expensive to query. However, the standard approach which optimizes designs against a learned proxy model of the ground truth objective can suffer from distributional shift. Specifically, in high-dimensional design spaces where valid designs lie on a narrow manifold, the standard approach is susceptible to producing out-of-distribution, invalid designs that "fool" the learned proxy model into outputting a high value. Using an ensemble rather than a single model as the learned proxy can help mitigate distribution shift, but naive formulations for combining gradient information from the ensemble, such as minimum or mean gradient, are still suboptimal and often hampered by non-convergent behavior. In this work, we explore alternate approaches for combining gradient information from the ensemble that are robust to distribution shift without compromising optimality of the produced designs. More specifically, we explore two functions, formulated as convex optimization problems, for combining gradient information: multiple gradient descent algorithm (MGDA) and conflict-averse gradient descent (CAGrad). We evaluate these algorithms on a diverse set of five computational design tasks. We compare performance of ensemble MBO with MGDA and ensemble MBO with CAGrad with three naive baseline algorithms: (a) standard single-model MBO, (b) ensemble MBO with mean gradient, and (c) ensemble MBO with minimum gradient. Our results suggest that MGDA and CAGrad strike a desirable balance between conservatism and optimality and can help robustify data-driven offline MBO without compromising optimality of designs.

In this paper, an off-policy reinforcement learning algorithm is designed to solve the continuous-time LQR problem using only input-state data measured from the system. Different from other algorithms in the literature, we propose the use of a specific persistently exciting input as the exploration signal during the data collection step. We then show that, using this persistently excited data, the solution of the matrix equation in our algorithm is guaranteed to exist and to be unique at every iteration. Convergence of the algorithm to the optimal control input is also proven. Moreover, we formulate the policy evaluation step as the solution of a Sylvester-transpose equation, which increases the efficiency of its solution. Finally, a method to determine a stabilizing policy to initialize the algorithm using only measured data is proposed.

This paper studies the change point detection problem in time series of networks, with the Separable Temporal Exponential-family Random Graph Model (STERGM). We consider a sequence of networks generated from a piecewise constant distribution that is altered at unknown change points in time. Detection of the change points can identify the discrepancies in the underlying data generating processes and facilitate downstream dynamic network analysis tasks. Moreover, the STERGM that focuses on network statistics is a flexible model to fit dynamic networks with both dyadic and temporal dependence. We propose a new estimator derived from the Alternating Direction Method of Multipliers (ADMM) and the Group Fused Lasso to simultaneously detect multiple time points, where the parameters of STERGM have changed. We also provide Bayesian information criterion for model selection to assist the detection. Our experiments show good performance of the proposed method on both simulated and real data. Lastly, we develop an R package CPDstergm to implement our method.

In recent years, Graph Neural Networks have reported outstanding performance in tasks like community detection, molecule classification and link prediction. However, the black-box nature of these models prevents their application in domains like health and finance, where understanding the models' decisions is essential. Counterfactual Explanations (CE) provide these understandings through examples. Moreover, the literature on CE is flourishing with novel explanation methods which are tailored to graph learning. In this survey, we analyse the existing Graph Counterfactual Explanation methods, by providing the reader with an organisation of the literature according to a uniform formal notation for definitions, datasets, and metrics, thus, simplifying potential comparisons w.r.t to the method advantages and disadvantages. We discussed seven methods and sixteen synthetic and real datasets providing details on the possible generation strategies. We highlight the most common evaluation strategies and formalise nine of the metrics used in the literature. We first introduce the evaluation framework GRETEL and how it is possible to extend and use it while providing a further dimension of comparison encompassing reproducibility aspects. Finally, we provide a discussion on how counterfactual explanation interplays with privacy and fairness, before delving into open challenges and future works.

The dominating NLP paradigm of training a strong neural predictor to perform one task on a specific dataset has led to state-of-the-art performance in a variety of applications (eg. sentiment classification, span-prediction based question answering or machine translation). However, it builds upon the assumption that the data distribution is stationary, ie. that the data is sampled from a fixed distribution both at training and test time. This way of training is inconsistent with how we as humans are able to learn from and operate within a constantly changing stream of information. Moreover, it is ill-adapted to real-world use cases where the data distribution is expected to shift over the course of a model's lifetime. The first goal of this thesis is to characterize the different forms this shift can take in the context of natural language processing, and propose benchmarks and evaluation metrics to measure its effect on current deep learning architectures. We then proceed to take steps to mitigate the effect of distributional shift on NLP models. To this end, we develop methods based on parametric reformulations of the distributionally robust optimization framework. Empirically, we demonstrate that these approaches yield more robust models as demonstrated on a selection of realistic problems. In the third and final part of this thesis, we explore ways of efficiently adapting existing models to new domains or tasks. Our contribution to this topic takes inspiration from information geometry to derive a new gradient update rule which alleviate catastrophic forgetting issues during adaptation.

For deploying a deep learning model into production, it needs to be both accurate and compact to meet the latency and memory constraints. This usually results in a network that is deep (to ensure performance) and yet thin (to improve computational efficiency). In this paper, we propose an efficient method to train a deep thin network with a theoretic guarantee. Our method is motivated by model compression. It consists of three stages. In the first stage, we sufficiently widen the deep thin network and train it until convergence. In the second stage, we use this well-trained deep wide network to warm up (or initialize) the original deep thin network. This is achieved by letting the thin network imitate the immediate outputs of the wide network from layer to layer. In the last stage, we further fine tune this well initialized deep thin network. The theoretical guarantee is established by using mean field analysis, which shows the advantage of layerwise imitation over traditional training deep thin networks from scratch by backpropagation. We also conduct large-scale empirical experiments to validate our approach. By training with our method, ResNet50 can outperform ResNet101, and BERT_BASE can be comparable with BERT_LARGE, where both the latter models are trained via the standard training procedures as in the literature.

With the rapid increase of large-scale, real-world datasets, it becomes critical to address the problem of long-tailed data distribution (i.e., a few classes account for most of the data, while most classes are under-represented). Existing solutions typically adopt class re-balancing strategies such as re-sampling and re-weighting based on the number of observations for each class. In this work, we argue that as the number of samples increases, the additional benefit of a newly added data point will diminish. We introduce a novel theoretical framework to measure data overlap by associating with each sample a small neighboring region rather than a single point. The effective number of samples is defined as the volume of samples and can be calculated by a simple formula $(1-\beta^{n})/(1-\beta)$, where $n$ is the number of samples and $\beta \in [0,1)$ is a hyperparameter. We design a re-weighting scheme that uses the effective number of samples for each class to re-balance the loss, thereby yielding a class-balanced loss. Comprehensive experiments are conducted on artificially induced long-tailed CIFAR datasets and large-scale datasets including ImageNet and iNaturalist. Our results show that when trained with the proposed class-balanced loss, the network is able to achieve significant performance gains on long-tailed datasets.

Dynamic programming (DP) solves a variety of structured combinatorial problems by iteratively breaking them down into smaller subproblems. In spite of their versatility, DP algorithms are usually non-differentiable, which hampers their use as a layer in neural networks trained by backpropagation. To address this issue, we propose to smooth the max operator in the dynamic programming recursion, using a strongly convex regularizer. This allows to relax both the optimal value and solution of the original combinatorial problem, and turns a broad class of DP algorithms into differentiable operators. Theoretically, we provide a new probabilistic perspective on backpropagating through these DP operators, and relate them to inference in graphical models. We derive two particular instantiations of our framework, a smoothed Viterbi algorithm for sequence prediction and a smoothed DTW algorithm for time-series alignment. We showcase these instantiations on two structured prediction tasks and on structured and sparse attention for neural machine translation.

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