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Despite the increasing relevance of forecasting methods, the causal implications of these algorithms remain largely unexplored. This is concerning considering that, even under simplifying assumptions such as causal sufficiency, the statistical risk of a model can differ significantly from its \textit{causal risk}. Here, we study the problem of *causal generalization* -- generalizing from the observational to interventional distributions -- in forecasting. Our goal is to find answers to the question: How does the efficacy of an autoregressive (VAR) model in predicting statistical associations compare with its ability to predict under interventions? To this end, we introduce the framework of *causal learning theory* for forecasting. Using this framework, we obtain a characterization of the difference between statistical and causal risks, which helps identify sources of divergence between them. Under causal sufficiency, the problem of causal generalization amounts to learning under covariate shifts albeit with additional structure (restriction to interventional distributions). This structure allows us to obtain uniform convergence bounds on causal generalizability for the class of VAR models. To the best of our knowledge, this is the first work that provides theoretical guarantees for causal generalization in the time-series setting.

Data imbalance is common in production data, where controlled production settings require data to fall within a narrow range of variation and data are collected with quality assessment in mind, rather than data analytic insights. This imbalance negatively impacts the predictive performance of models on underrepresented observations. We propose sampling to adjust for this imbalance with the goal of improving the performance of models trained on historical production data. We investigate the use of three sampling approaches to adjust for imbalance. The goal is to downsample the covariates in the training data and subsequently fit a regression model. We investigate how the predictive power of the model changes when using either the sampled or the original data for training. We apply our methods on a large biopharmaceutical manufacturing data set from an advanced simulation of penicillin production and find that fitting a model using the sampled data gives a small reduction in the overall predictive performance, but yields a systematically better performance on underrepresented observations. In addition, the results emphasize the need for alternative, fair, and balanced model evaluations.

We consider prediction theory for stationary stochastic processes in continuous time. We discuss prediction using the whole (infinite) past, and using only a finite section of the past. The solutions to both these classical problems have long been known. Our focus is to provide short simple proofs which reveal the probabilistic meaning of the results.

A significant obstacle in the development of robust machine learning models is covariate shift, a form of distribution shift that occurs when the input distributions of the training and test sets differ while the conditional label distributions remain the same. Despite the prevalence of covariate shift in real-world applications, a theoretical understanding in the context of modern machine learning has remained lacking. In this work, we examine the exact high-dimensional asymptotics of random feature regression under covariate shift and present a precise characterization of the limiting test error, bias, and variance in this setting. Our results motivate a natural partial order over covariate shifts that provides a sufficient condition for determining when the shift will harm (or even help) test performance. We find that overparameterized models exhibit enhanced robustness to covariate shift, providing one of the first theoretical explanations for this intriguing phenomenon. Additionally, our analysis reveals an exact linear relationship between in-distribution and out-of-distribution generalization performance, offering an explanation for this surprising recent empirical observation.

Large observational data are increasingly available in disciplines such as health, economic and social sciences, where researchers are interested in causal questions rather than prediction. In this paper, we examine the problem of estimating heterogeneous treatment effects using non-parametric regression-based methods, starting from an empirical study aimed at investigating the effect of participation in school meal programs on health indicators. Firstly, we introduce the setup and the issues related to conducting causal inference with observational or non-fully randomized data, and how these issues can be tackled with the help of statistical learning tools. Then, we review and develop a unifying taxonomy of the existing state-of-the-art frameworks that allow for individual treatment effects estimation via non-parametric regression models. After presenting a brief overview on the problem of model selection, we illustrate the performance of some of the methods on three different simulated studies. We conclude by demonstrating the use of some of the methods on an empirical analysis of the school meal program data.

This PhD thesis contains several contributions to the field of statistical causal modeling. Statistical causal models are statistical models embedded with causal assumptions that allow for the inference and reasoning about the behavior of stochastic systems affected by external manipulation (interventions). This thesis contributes to the research areas concerning the estimation of causal effects, causal structure learning, and distributionally robust (out-of-distribution generalizing) prediction methods. We present novel and consistent linear and non-linear causal effects estimators in instrumental variable settings that employ data-dependent mean squared prediction error regularization. Our proposed estimators show, in certain settings, mean squared error improvements compared to both canonical and state-of-the-art estimators. We show that recent research on distributionally robust prediction methods has connections to well-studied estimators from econometrics. This connection leads us to prove that general K-class estimators possess distributional robustness properties. We, furthermore, propose a general framework for distributional robustness with respect to intervention-induced distributions. In this framework, we derive sufficient conditions for the identifiability of distributionally robust prediction methods and present impossibility results that show the necessity of several of these conditions. We present a new structure learning method applicable in additive noise models with directed trees as causal graphs. We prove consistency in a vanishing identifiability setup and provide a method for testing substructure hypotheses with asymptotic family-wise error control that remains valid post-selection. Finally, we present heuristic ideas for learning summary graphs of nonlinear time-series models.

Deep models trained in supervised mode have achieved remarkable success on a variety of tasks. When labeled samples are limited, self-supervised learning (SSL) is emerging as a new paradigm for making use of large amounts of unlabeled samples. SSL has achieved promising performance on natural language and image learning tasks. Recently, there is a trend to extend such success to graph data using graph neural networks (GNNs). In this survey, we provide a unified review of different ways of training GNNs using SSL. Specifically, we categorize SSL methods into contrastive and predictive models. In either category, we provide a unified framework for methods as well as how these methods differ in each component under the framework. Our unified treatment of SSL methods for GNNs sheds light on the similarities and differences of various methods, setting the stage for developing new methods and algorithms. We also summarize different SSL settings and the corresponding datasets used in each setting. To facilitate methodological development and empirical comparison, we develop a standardized testbed for SSL in GNNs, including implementations of common baseline methods, datasets, and evaluation metrics.

Lots of learning tasks require dealing with graph data which contains rich relation information among elements. Modeling physics system, learning molecular fingerprints, predicting protein interface, and classifying diseases require that a model to learn from graph inputs. In other domains such as learning from non-structural data like texts and images, reasoning on extracted structures, like the dependency tree of sentences and the scene graph of images, is an important research topic which also needs graph reasoning models. Graph neural networks (GNNs) are connectionist models that capture the dependence of graphs via message passing between the nodes of graphs. Unlike standard neural networks, graph neural networks retain a state that can represent information from its neighborhood with an arbitrary depth. Although the primitive graph neural networks have been found difficult to train for a fixed point, recent advances in network architectures, optimization techniques, and parallel computation have enabled successful learning with them. In recent years, systems based on graph convolutional network (GCN) and gated graph neural network (GGNN) have demonstrated ground-breaking performance on many tasks mentioned above. In this survey, we provide a detailed review over existing graph neural network models, systematically categorize the applications, and propose four open problems for future research.

Both generative adversarial network models and variational autoencoders have been widely used to approximate probability distributions of datasets. Although they both use parametrized distributions to approximate the underlying data distribution, whose exact inference is intractable, their behaviors are very different. In this report, we summarize our experiment results that compare these two categories of models in terms of fidelity and mode collapse. We provide a hypothesis to explain their different behaviors and propose a new model based on this hypothesis. We further tested our proposed model on MNIST dataset and CelebA dataset.

In this work, we compare three different modeling approaches for the scores of soccer matches with regard to their predictive performances based on all matches from the four previous FIFA World Cups 2002 - 2014: Poisson regression models, random forests and ranking methods. While the former two are based on the teams' covariate information, the latter method estimates adequate ability parameters that reflect the current strength of the teams best. Within this comparison the best-performing prediction methods on the training data turn out to be the ranking methods and the random forests. However, we show that by combining the random forest with the team ability parameters from the ranking methods as an additional covariate we can improve the predictive power substantially. Finally, this combination of methods is chosen as the final model and based on its estimates, the FIFA World Cup 2018 is simulated repeatedly and winning probabilities are obtained for all teams. The model slightly favors Spain before the defending champion Germany. Additionally, we provide survival probabilities for all teams and at all tournament stages as well as the most probable tournament outcome.