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We formally verify executable algorithms for solving Markov decision processes (MDPs) in the interactive theorem prover Isabelle/HOL. We build on existing formalizations of probability theory to analyze the expected total reward criterion on infinite-horizon problems. Our developments formalize the Bellman equation and give conditions under which optimal policies exist. Based on this analysis, we verify dynamic programming algorithms to solve tabular MDPs. We evaluate the formally verified implementations experimentally on standard problems and show they are practical. Furthermore, we show that, combined with efficient unverified implementations, our system can compete with and even outperform state-of-the-art systems.

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In this paper, we study a sequential decision making problem faced by e-commerce carriers related to when to send out a vehicle from the central depot to serve customer requests, and in which order to provide the service, under the assumption that the time at which parcels arrive at the depot is stochastic and dynamic. The objective is to maximize the number of parcels that can be delivered during the service hours. We propose two reinforcement learning approaches for solving this problem, one based on a policy function approximation (PFA) and the second on a value function approximation (VFA). Both methods are combined with a look-ahead strategy, in which future release dates are sampled in a Monte-Carlo fashion and a tailored batch approach is used to approximate the value of future states. Our PFA and VFA make a good use of branch-and-cut-based exact methods to improve the quality of decisions. We also establish sufficient conditions for partial characterization of optimal policy and integrate them into PFA/VFA. In an empirical study based on 720 benchmark instances, we conduct a competitive analysis using upper bounds with perfect information and we show that PFA and VFA greatly outperform two alternative myopic approaches. Overall, PFA provides best solutions, while VFA (which benefits from a two-stage stochastic optimization model) achieves a better tradeoff between solution quality and computing time.

The ergodic decomposition theorem is a cornerstone result of dynamical systems and ergodic theory. It states that every invariant measure on a dynamical system is a mixture of ergodic ones. Here we formulate and prove the theorem in terms of string diagrams, using the formalism of Markov categories. We recover the usual measure-theoretic statement by instantiating our result in the category of stochastic kernels. Along the way we give a conceptual treatment of several concepts in the theory of deterministic and stochastic dynamical systems. In particular, - ergodic measures appear very naturally as particular cones of deterministic morphisms (in the sense of Markov categories); - the invariant $\sigma$-algebra of a dynamical system can be seen as a colimit in the category of Markov kernels. In line with other uses of category theory, once the necessary structures are in place, our proof of the main theorem is much simpler than traditional approaches. In particular, it does not use any quantitative limiting arguments, and it does not rely on the cardinality of the group or monoid indexing the dynamics. We hope that this result paves the way for further applications of category theory to dynamical systems, ergodic theory, and information theory.

Optimizing noisy functions online, when evaluating the objective requires experiments on a deployed system, is a crucial task arising in manufacturing, robotics and many others. Often, constraints on safe inputs are unknown ahead of time, and we only obtain noisy information, indicating how close we are to violating the constraints. Yet, safety must be guaranteed at all times, not only for the final output of the algorithm. We introduce a general approach for seeking a stationary point in high dimensional non-linear stochastic optimization problems in which maintaining safety during learning is crucial. Our approach called LB-SGD is based on applying stochastic gradient descent (SGD) with a carefully chosen adaptive step size to a logarithmic barrier approximation of the original problem. We provide a complete convergence analysis of non-convex, convex, and strongly-convex smooth constrained problems, with first-order and zeroth-order feedback. Our approach yields efficient updates and scales better with dimensionality compared to existing approaches. We empirically compare the sample complexity and the computational cost of our method with existing safe learning approaches. Beyond synthetic benchmarks, we demonstrate the effectiveness of our approach on minimizing constraint violation in policy search tasks in safe reinforcement learning (RL).

In this work we are interested in general linear inverse problems where the corresponding forward problem is solved iteratively using fixed point methods. Then one-shot methods, which iterate at the same time on the forward problem solution and on the inverse problem unknown, can be applied. We analyze two variants of the so-called multi-step one-shot methods and establish sufficient conditions on the descent step for their convergence, by studying the eigenvalues of the block matrix of the coupled iterations. Several numerical experiments are provided to illustrate the convergence of these methods in comparison with the classical usual and shifted gradient descent. In particular, we observe that very few inner iterations on the forward problem are enough to guarantee good convergence of the inversion algorithm.

With the aid of hardware and software developments, there has been a surge of interests in solving partial differential equations by deep learning techniques, and the integration with domain decomposition strategies has recently attracted considerable attention due to its enhanced representation and parallelization capacity of the network solution. While there are already several works that substitute the numerical solver of overlapping Schwarz methods with the deep learning approach, the non-overlapping counterpart has not been thoroughly studied yet because of the inevitable interface overfitting problem that would propagate the errors to neighbouring subdomains and eventually hamper the convergence of outer iteration. In this work, a novel learning approach, i.e., the compensated deep Ritz method, is proposed to enable the flux transmission across subregion interfaces with guaranteed accuracy, thereby allowing us to construct effective learning algorithms for realizing the more general non-overlapping domain decomposition methods in the presence of overfitted interface conditions. Numerical experiments on a series of elliptic boundary value problems including the regular and irregular interfaces, low and high dimensions, smooth and high-contrast coefficients on multidomains are carried out to validate the effectiveness of our proposed domain decomposition learning algorithms.

Prior works on self-supervised pre-training focus on the joint training scenario, where massive unlabeled data are assumed to be given as input all at once, and only then is a learner trained. Unfortunately, such a problem setting is often impractical if not infeasible since many real-world tasks rely on sequential learning, e.g., data are decentralized or collected in a streaming fashion. In this paper, we conduct the first thorough and dedicated investigation on self-supervised pre-training with streaming data, aiming to shed light on the model behavior under this overlooked setup. Specifically, we pre-train over 500 models on four categories of pre-training streaming data from ImageNet and DomainNet and evaluate them on three types of downstream tasks and 12 different downstream datasets. Our studies show that, somehow beyond our expectation, with simple data replay or parameter regularization, sequential self-supervised pre-training turns out to be an efficient alternative for joint pre-training, as the performances of the former are mostly on par with those of the latter. Moreover, catastrophic forgetting, a common issue in sequential supervised learning, is much alleviated in sequential self-supervised learning (SSL), which is well justified through our comprehensive empirical analysis on representations and the sharpness of minima in the loss landscape. Our findings, therefore, suggest that, in practice, for SSL, the cumbersome joint training can be replaced mainly by sequential learning, which in turn enables a much broader spectrum of potential application scenarios.

We showcase a variety of functions and classes that implement sampling procedures with improved exploration of the parameter space assisted by machine learning. Special attention is paid to setting sane defaults with the objective that adjustments required by different problems remain minimal. This collection of routines can be employed for different types of analysis, from finding bounds on the parameter space to accumulating samples in areas of interest. In particular, we discuss two methods assisted by incorporating different machine learning models: regression and classification. We show that a machine learning classifier can provide higher efficiency for exploring the parameter space. Also, we introduce a boosting technique to improve the slow convergence at the start of the process. The use of these routines is better explained with the help of a few examples that illustrate the type of results one can obtain. We also include examples of the code used to obtain the examples as well as descriptions of the adjustments that can be made to adapt the calculation to other problems. We finalize by showing the impact of these techniques when exploring the parameter space of the two Higgs doublet model that matches the measured Higgs Boson signal strength. The code used for this paper and instructions on how to use it are available on the web.

Schwarz methods use a decomposition of the computational domain into subdomains and need to put boundary conditions on the subdomain boundaries. In domain truncation one restricts the unbounded domain to a bounded computational domain and also needs to put boundary conditions on the computational domain boundaries. It turns out to be fruitful to think of the domain decomposition in Schwarz methods as truncation of the domain onto subdomains. The first truly optimal Schwarz method that converges in a finite number of steps was proposed in 1994 and used precisely transparent boundary conditions as transmission conditions between subdomains. Approximating these transparent boundary conditions for fast convergence of Schwarz methods led to the development of optimized Schwarz methods -- a name that has become common for Schwarz methods based on domain truncation. Compared to classical Schwarz methods which use simple Dirichlet transmission conditions and have been successfully used in a wide range of applications, optimized Schwarz methods are much less well understood, mainly due to their more sophisticated transmission conditions. This present situation is the motivation for our survey: to give a comprehensive review and precise exploration of convergence behaviors of optimized Schwarz methods based on Fourier analysis taking into account the original boundary conditions, many subdomain decompositions and layered media. The transmission conditions we study include the lowest order absorbing conditions (Robin), and also more advanced perfectly matched layers (PML), both developed first for domain truncation.

The fundamental challenge of drawing causal inference is that counterfactual outcomes are not fully observed for any unit. Furthermore, in observational studies, treatment assignment is likely to be confounded. Many statistical methods have emerged for causal inference under unconfoundedness conditions given pre-treatment covariates, including propensity score-based methods, prognostic score-based methods, and doubly robust methods. Unfortunately for applied researchers, there is no `one-size-fits-all' causal method that can perform optimally universally. In practice, causal methods are primarily evaluated quantitatively on handcrafted simulated data. Such data-generative procedures can be of limited value because they are typically stylized models of reality. They are simplified for tractability and lack the complexities of real-world data. For applied researchers, it is critical to understand how well a method performs for the data at hand. Our work introduces a deep generative model-based framework, Credence, to validate causal inference methods. The framework's novelty stems from its ability to generate synthetic data anchored at the empirical distribution for the observed sample, and therefore virtually indistinguishable from the latter. The approach allows the user to specify ground truth for the form and magnitude of causal effects and confounding bias as functions of covariates. Thus simulated data sets are used to evaluate the potential performance of various causal estimation methods when applied to data similar to the observed sample. We demonstrate Credence's ability to accurately assess the relative performance of causal estimation techniques in an extensive simulation study and two real-world data applications from Lalonde and Project STAR studies.

Recommender system is one of the most important information services on today's Internet. Recently, graph neural networks have become the new state-of-the-art approach of recommender systems. In this survey, we conduct a comprehensive review of the literature in graph neural network-based recommender systems. We first introduce the background and the history of the development of both recommender systems and graph neural networks. For recommender systems, in general, there are four aspects for categorizing existing works: stage, scenario, objective, and application. For graph neural networks, the existing methods consist of two categories, spectral models and spatial ones. We then discuss the motivation of applying graph neural networks into recommender systems, mainly consisting of the high-order connectivity, the structural property of data, and the enhanced supervision signal. We then systematically analyze the challenges in graph construction, embedding propagation/aggregation, model optimization, and computation efficiency. Afterward and primarily, we provide a comprehensive overview of a multitude of existing works of graph neural network-based recommender systems, following the taxonomy above. Finally, we raise discussions on the open problems and promising future directions of this area. We summarize the representative papers along with their codes repositories in //github.com/tsinghua-fib-lab/GNN-Recommender-Systems.

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