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Finding meaningful concepts in engineering application datasets which allow for a sensible grouping of designs is very helpful in many contexts. It allows for determining different groups of designs with similar properties and provides useful knowledge in the engineering decision making process. Also, it opens the route for further refinements of specific design candidates which exhibit certain characteristic features. In this work, an approach to define meaningful and consistent concepts in an existing engineering dataset is presented. The designs in the dataset are characterized by a multitude of features such as design parameters, geometrical properties or performance values of the design for various boundary conditions. In the proposed approach the complete feature set is partitioned into several subsets called description spaces. The definition of the concepts respects this partitioning which leads to several desired properties of the identified concepts. This cannot be achieved with state-of-the-art clustering or concept identification approaches. A novel concept quality measure is proposed, which provides an objective value for a given definition of concepts in a dataset. The usefulness of the measure is demonstrated by considering a realistic engineering dataset consisting of about 2500 airfoil profiles, for which the performance values (lift and drag) for three different operating conditions were obtained by a computational fluid dynamics simulation. A numerical optimization procedure is employed, which maximizes the concept quality measure and finds meaningful concepts for different setups of the description spaces, while also incorporating user preference. It is demonstrated how these concepts can be used to select archetypal representatives of the dataset which exhibit characteristic features of each concept.

Space robotics applications, such as Active Space Debris Removal (ASDR), require representative testing before launch. A commonly used approach to emulate the microgravity environment in space is air-bearing based platforms on flat-floors, such as the European Space Agency's Orbital Robotics and GNC Lab (ORGL). This work proposes a control architecture for a floating platform at the ORGL, equipped with eight solenoid-valve-based thrusters and one reaction wheel. The control architecture consists of two main components: a trajectory planner that finds optimal trajectories connecting two states and a trajectory follower that follows any physically feasible trajectory. The controller is first evaluated within an introduced simulation, achieving a 100 % success rate at finding and following trajectories to the origin within a Monte-Carlo test. Individual trajectories are also successfully followed by the physical system. In this work, we showcase the ability of the controller to reject disturbances and follow a straight-line trajectory within tens of centimeters.

The standard approach to contrastive learning is to maximize the agreement between different views of the data. The views are ordered in pairs, such that they are either positive, encoding different views of the same object, or negative, corresponding to views of different objects. The supervisory signal comes from maximizing the total similarity over positive pairs, while the negative pairs are needed to avoid collapse. In this work, we note that the approach of considering individual pairs cannot account for both intra-set and inter-set similarities when the sets are formed from the views of the data. It thus limits the information content of the supervisory signal available to train representations. We propose to go beyond contrasting individual pairs of objects by focusing on contrasting objects as sets. For this, we use combinatorial quadratic assignment theory designed to evaluate set and graph similarities and derive set-contrastive objective as a regularizer for contrastive learning methods. We conduct experiments and demonstrate that our method improves learned representations for the tasks of metric learning and self-supervised classification.

The value of uncertainty quantification on predictions for trained neural networks (NNs) on quantum chemical reference data is quantitatively explored. For this, the architecture of the PhysNet NN was suitably modified and the resulting model was evaluated with different metrics to quantify calibration, quality of predictions, and whether prediction error and the predicted uncertainty can be correlated. The results from training on the QM9 database and evaluating data from the test set within and outside the distribution indicate that error and uncertainty are not linearly related. The results clarify that noise and redundancy complicate property prediction for molecules even in cases for which changes - e.g. double bond migration in two otherwise identical molecules - are small. The model was then applied to a real database of tautomerization reactions. Analysis of the distance between members in feature space combined with other parameters shows that redundant information in the training dataset can lead to large variances and small errors whereas the presence of similar but unspecific information returns large errors but small variances. This was, e.g., observed for nitro-containing aliphatic chains for which predictions were difficult although the training set contained several examples for nitro groups bound to aromatic molecules. This underlines the importance of the composition of the training data and provides chemical insight into how this affects the prediction capabilities of a ML model. Finally, the approach put forward can be used for information-based improvement of chemical databases for target applications through active learning optimization.

Importance sampling (IS) is valuable in reducing the variance of Monte Carlo sampling for many areas, including finance, rare event simulation, and Bayesian inference. It is natural and obvious to combine quasi-Monte Carlo (QMC) methods with IS to achieve a faster rate of convergence. However, a naive replacement of Monte Carlo with QMC may not work well. This paper investigates the convergence rates of randomized QMC-based IS for estimating integrals with respect to a Gaussian measure, in which the IS measure is a Gaussian or $t$ distribution. We prove that if the target function satisfies the so-called boundary growth condition and the covariance matrix of the IS density has eigenvalues no smaller than 1, then randomized QMC with the Gaussian proposal has a root mean squared error of $O(N^{-1+\epsilon})$ for arbitrarily small $\epsilon>0$. Similar results of $t$ distribution as the proposal are also established. These sufficient conditions help to assess the effectiveness of IS in QMC. For some particular applications, we find that the Laplace IS, a very general approach to approximate the target function by a quadratic Taylor approximation around its mode, has eigenvalues smaller than 1, making the resulting integrand less favorable for QMC. From this point of view, when using Gaussian distributions as the IS proposal, a change of measure via Laplace IS may transform a favorable integrand into unfavorable one for QMC although the variance of Monte Carlo sampling is reduced. We also give some examples to verify our propositions and warn against naive replacement of MC with QMC under IS proposals. Numerical results suggest that using Laplace IS with $t$ distributions is more robust than that with Gaussian distributions.

Variational Monte Carlo (VMC) is an approach for computing ground-state wavefunctions that has recently become more powerful due to the introduction of neural network-based wavefunction parametrizations. However, efficiently training neural wavefunctions to converge to an energy minimum remains a difficult problem. In this work, we analyze optimization and sampling methods used in VMC and introduce alterations to improve their performance. First, based on theoretical convergence analysis in a noiseless setting, we motivate a new optimizer that we call the Rayleigh-Gauss-Newton method, which can improve upon gradient descent and natural gradient descent to achieve superlinear convergence at no more than twice the computational cost. Second, in order to realize this favorable comparison in the presence of stochastic noise, we analyze the effect of sampling error on VMC parameter updates and experimentally demonstrate that it can be reduced by the parallel tempering method. In particular, we demonstrate that RGN can be made robust to energy spikes that occur when the sampler moves between metastable regions of configuration space. Finally, putting theory into practice, we apply our enhanced optimization and sampling methods to the transverse-field Ising and XXZ models on large lattices, yielding ground-state energy estimates with remarkably high accuracy after just 200 parameter updates.

In a desired environmental protection system, groundwater may not be excluded. In addition to the problem of over-exploitation, in total disagreement with the concept of sustainable development, another not negligible issue concerns the groundwater contamination. Mainly, this aspect is due to intensive agricultural activities or industrialized areas. In literature, several papers have dealt with transport problem, especially for inverse problems in which the release history or the source location are identified. The innovative aim of the paper is to develop a data-driven model that is able to analyze multiple scenarios, even strongly non-linear, in order to solve forward and inverse transport problems, preserving the reliability of the results and reducing the uncertainty. Furthermore, this tool has the characteristic of providing extremely fast responses, essential to identify remediation strategies immediately. The advantages produced by the model were compared with literature studies. In this regard, a feedforward artificial neural network, which has been trained to handle different cases, represents the data-driven model. Firstly, to identify the concentration of the pollutant at specific observation points in the study area (forward problem); secondly, to deal with inverse problems identifying the release history at known source location; then, in case of one contaminant source, identifying the release history and, at the same time, the location of the source in a specific sub-domain of the investigated area. At last, the observation error is investigated and estimated. The results are satisfactorily achieved, highlighting the capability of the ANN to deal with multiple scenarios by approximating nonlinear functions without the physical point of view that describes the phenomenon, providing reliable results, with very low computational burden and uncertainty.

The existence of representative datasets is a prerequisite of many successful artificial intelligence and machine learning models. However, the subsequent application of these models often involves scenarios that are inadequately represented in the data used for training. The reasons for this are manifold and range from time and cost constraints to ethical considerations. As a consequence, the reliable use of these models, especially in safety-critical applications, is a huge challenge. Leveraging additional, already existing sources of knowledge is key to overcome the limitations of purely data-driven approaches, and eventually to increase the generalization capability of these models. Furthermore, predictions that conform with knowledge are crucial for making trustworthy and safe decisions even in underrepresented scenarios. This work provides an overview of existing techniques and methods in the literature that combine data-based models with existing knowledge. The identified approaches are structured according to the categories integration, extraction and conformity. Special attention is given to applications in the field of autonomous driving.

There is a resurgent interest in developing intelligent open-domain dialog systems due to the availability of large amounts of conversational data and the recent progress on neural approaches to conversational AI. Unlike traditional task-oriented bots, an open-domain dialog system aims to establish long-term connections with users by satisfying the human need for communication, affection, and social belonging. This paper reviews the recent works on neural approaches that are devoted to addressing three challenges in developing such systems: semantics, consistency, and interactiveness. Semantics requires a dialog system to not only understand the content of the dialog but also identify user's social needs during the conversation. Consistency requires the system to demonstrate a consistent personality to win users trust and gain their long-term confidence. Interactiveness refers to the system's ability to generate interpersonal responses to achieve particular social goals such as entertainment, conforming, and task completion. The works we select to present here is based on our unique views and are by no means complete. Nevertheless, we hope that the discussion will inspire new research in developing more intelligent dialog systems.