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This work concerns the minimization of the pseudospectral abscissa of a matrix-valued function dependent on parameters analytically. The problem is motivated by robust stability and transient behavior considerations for a linear control system that has optimization parameters. We describe a subspace procedure to cope with the setting when the matrix-valued function is of large size. The proposed subspace procedure solves a sequence of reduced problems obtained by restricting the matrix-valued function to small subspaces, whose dimensions increase gradually. It possesses desirable features such as the global convergence of the minimal values of the reduced problems to the minimal value of the original problem, and a superlinear convergence exhibited by the decay in the errors of the minimizers of the reduced problems. In mathematical terms, the problem we consider is a large-scale nonconvex minimax eigenvalue optimization problem such that the eigenvalue function appears in the constraint of the inner maximization problem. Devising and analyzing a subspace framework for the minimax eigenvalue optimization problem at hand with the eigenvalue function in the constraint require special treatment that makes use of a Lagrangian and dual variables. There are notable advantages in minimizing the pseudospectral abscissa over maximizing the distance to instability or minimizing the $\mathcal{H}_\infty$ norm; the optimized pseudospectral abscissa provides quantitative information about the worst-case transient growth, and the initial guesses for the parameter values to optimize the pseudospectral abscissa can be arbitrary, unlike the case to optimize the distance to instability and $\mathcal{H}_\infty$ norm that would normally require initial guesses yielding asymptotically stable systems.

Vitrimer is a new class of sustainable polymers with the ability of self-healing through rearrangement of dynamic covalent adaptive networks. However, a limited choice of constituent molecules restricts their property space, prohibiting full realization of their potential applications. Through a combination of molecular dynamics (MD) simulations and machine learning (ML), particularly a novel graph variational autoencoder (VAE) model, we establish a method for generating novel vitrimers and guide their inverse design based on desired glass transition temperature (Tg). We build the first vitrimer dataset of one million and calculate Tg on 8,424 of them by high-throughput MD simulations calibrated by a Gaussian process model. The proposed VAE employs dual graph encoders and a latent dimension overlapping scheme which allows for individual representation of multi-component vitrimers. By constructing a continuous latent space containing necessary information of vitrimers, we demonstrate high accuracy and efficiency of our framework in discovering novel vitrimers with desirable Tg beyond the training regime. The proposed vitrimers with reasonable synthesizability cover a wide range of Tg and broaden the potential widespread usage of vitrimeric materials.

We introduce discretizations of infinite-dimensional optimization problems with total variation regularization and integrality constraints on the optimization variables. We advance the discretization of the dual formulation of the total variation term with Raviart--Thomas functions which is known from literature for certain convex problems. Since we have an integrality constraint, the previous analysis from Caillaud and Chambolle [10] does not hold anymore. Even weaker $\Gamma$-convergence results do not hold anymore because the recovery sequences generally need to attain non-integer values to recover the total variation of the limit function. We solve this issue by introducing a discretization of the input functions on an embedded, finer mesh. A superlinear coupling of the mesh sizes implies an averaging on the coarser mesh of the Raviart--Thomas ansatz, which enables to recover the total variation of integer-valued limit functions with integer-valued discretized input functions. Moreover, we are able to estimate the discretized total variation of the recovery sequence by the total variation of its limit and an error depending on the mesh size ratio. For the discretized optimization problems, we additionally add a constraint that vanishes in the limit and enforces compactness of the sequence of minimizers, which yields their convergence to a minimizer of the original problem. This constraint contains a degree of freedom whose admissible range is determined. Its choice may have a strong impact on the solutions in practice as we demonstrate with an example from imaging.

Establishing whether language models can use contextual information in a human-plausible way is important to ensure their trustworthiness in real-world settings. However, the questions of when and which parts of the context affect model generations are typically tackled separately, with current plausibility evaluations being practically limited to a handful of artificial benchmarks. To address this, we introduce Plausibility Evaluation of Context Reliance (PECoRe), an end-to-end interpretability framework designed to quantify context usage in language models' generations. Our approach leverages model internals to (i) contrastively identify context-sensitive target tokens in generated texts and (ii) link them to contextual cues justifying their prediction. We use \pecore to quantify the plausibility of context-aware machine translation models, comparing model rationales with human annotations across several discourse-level phenomena. Finally, we apply our method to unannotated model translations to identify context-mediated predictions and highlight instances of (im)plausible context usage throughout generation.

In settings with interference, it is common to utilize estimands defined by exposure mappings to summarize the impact of variation in treatment assignments local to the ego. This paper studies their causal interpretation under weak restrictions on interference. We demonstrate that the estimands can exhibit unpalatable sign reversals under conventional identification conditions. This motivates the formulation of sign preservation criteria for causal interpretability. To satisfy preferred criteria, it is necessary to impose restrictions on interference, either in potential outcomes or selection into treatment. We provide sufficient conditions and show that they are satisfied by a nonparametric model allowing for a complex form of interference in both the outcome and selection stages.

Recent advances in machine learning have been achieved by using overparametrized models trained until near interpolation of the training data. It was shown, e.g., through the double descent phenomenon, that the number of parameters is a poor proxy for the model complexity and generalization capabilities. This leaves open the question of understanding the impact of parametrization on the performance of these models. How does model complexity and generalization depend on the number of parameters $p$? How should we choose $p$ relative to the sample size $n$ to achieve optimal test error? In this paper, we investigate the example of random feature ridge regression (RFRR). This model can be seen either as a finite-rank approximation to kernel ridge regression (KRR), or as a simplified model for neural networks trained in the so-called lazy regime. We consider covariates uniformly distributed on the $d$-dimensional sphere and compute sharp asymptotics for the RFRR test error in the high-dimensional polynomial scaling, where $p,n,d \to \infty$ while $p/ d^{\kappa_1}$ and $n / d^{\kappa_2}$ stay constant, for all $\kappa_1 , \kappa_2 \in \mathbb{R}_{>0}$. These asymptotics precisely characterize the impact of the number of random features and regularization parameter on the test performance. In particular, RFRR exhibits an intuitive trade-off between approximation and generalization power. For $n = o(p)$, the sample size $n$ is the bottleneck and RFRR achieves the same performance as KRR (which is equivalent to taking $p = \infty$). On the other hand, if $p = o(n)$, the number of random features $p$ is the limiting factor and RFRR test error matches the approximation error of the random feature model class (akin to taking $n = \infty$). Finally, a double descent appears at $n= p$, a phenomenon that was previously only characterized in the linear scaling $\kappa_1 = \kappa_2 = 1$.

This work delves into the complexities of machine unlearning in the face of distributional shifts, particularly focusing on the challenges posed by non-uniform feature and label removal. With the advent of regulations like the GDPR emphasizing data privacy and the right to be forgotten, machine learning models face the daunting task of unlearning sensitive information without compromising their integrity or performance. Our research introduces a novel approach that leverages influence functions and principles of distributional independence to address these challenges. By proposing a comprehensive framework for machine unlearning, we aim to ensure privacy protection while maintaining model performance and adaptability across varying distributions. Our method not only facilitates efficient data removal but also dynamically adjusts the model to preserve its generalization capabilities. Through extensive experimentation, we demonstrate the efficacy of our approach in scenarios characterized by significant distributional shifts, making substantial contributions to the field of machine unlearning. This research paves the way for developing more resilient and adaptable unlearning techniques, ensuring models remain robust and accurate in the dynamic landscape of data privacy and machine learning.

Understanding causality helps to structure interventions to achieve specific goals and enables predictions under interventions. With the growing importance of learning causal relationships, causal discovery tasks have transitioned from using traditional methods to infer potential causal structures from observational data to the field of pattern recognition involved in deep learning. The rapid accumulation of massive data promotes the emergence of causal search methods with brilliant scalability. Existing summaries of causal discovery methods mainly focus on traditional methods based on constraints, scores and FCMs, there is a lack of perfect sorting and elaboration for deep learning-based methods, also lacking some considers and exploration of causal discovery methods from the perspective of variable paradigms. Therefore, we divide the possible causal discovery tasks into three types according to the variable paradigm and give the definitions of the three tasks respectively, define and instantiate the relevant datasets for each task and the final causal model constructed at the same time, then reviews the main existing causal discovery methods for different tasks. Finally, we propose some roadmaps from different perspectives for the current research gaps in the field of causal discovery and point out future research directions.

The generalization mystery in deep learning is the following: Why do over-parameterized neural networks trained with gradient descent (GD) generalize well on real datasets even though they are capable of fitting random datasets of comparable size? Furthermore, from among all solutions that fit the training data, how does GD find one that generalizes well (when such a well-generalizing solution exists)? We argue that the answer to both questions lies in the interaction of the gradients of different examples during training. Intuitively, if the per-example gradients are well-aligned, that is, if they are coherent, then one may expect GD to be (algorithmically) stable, and hence generalize well. We formalize this argument with an easy to compute and interpretable metric for coherence, and show that the metric takes on very different values on real and random datasets for several common vision networks. The theory also explains a number of other phenomena in deep learning, such as why some examples are reliably learned earlier than others, why early stopping works, and why it is possible to learn from noisy labels. Moreover, since the theory provides a causal explanation of how GD finds a well-generalizing solution when one exists, it motivates a class of simple modifications to GD that attenuate memorization and improve generalization. Generalization in deep learning is an extremely broad phenomenon, and therefore, it requires an equally general explanation. We conclude with a survey of alternative lines of attack on this problem, and argue that the proposed approach is the most viable one on this basis.

Object detection typically assumes that training and test data are drawn from an identical distribution, which, however, does not always hold in practice. Such a distribution mismatch will lead to a significant performance drop. In this work, we aim to improve the cross-domain robustness of object detection. We tackle the domain shift on two levels: 1) the image-level shift, such as image style, illumination, etc, and 2) the instance-level shift, such as object appearance, size, etc. We build our approach based on the recent state-of-the-art Faster R-CNN model, and design two domain adaptation components, on image level and instance level, to reduce the domain discrepancy. The two domain adaptation components are based on H-divergence theory, and are implemented by learning a domain classifier in adversarial training manner. The domain classifiers on different levels are further reinforced with a consistency regularization to learn a domain-invariant region proposal network (RPN) in the Faster R-CNN model. We evaluate our newly proposed approach using multiple datasets including Cityscapes, KITTI, SIM10K, etc. The results demonstrate the effectiveness of our proposed approach for robust object detection in various domain shift scenarios.