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We couple the L1 discretization of the Caputo fractional derivative in time with the Galerkin scheme to devise a linear numerical method for the semilinear subdiffusion equation. Two important points that we make are: nonsmooth initial data and time-dependent diffusion coefficient. We prove the stability and convergence of the method under weak assumptions concerning regularity of the diffusivity. We find optimal pointwise in space and global in time errors, which are verified with several numerical experiments.

Acceleration of gradient-based optimization methods is an issue of significant practical and theoretical interest, particularly in machine learning applications. Most research has focused on optimization over Euclidean spaces, but given the need to optimize over spaces of probability measures in many machine learning problems, it is of interest to investigate accelerated gradient methods in this context too. To this end, we introduce a Hamiltonian-flow approach that is analogous to moment-based approaches in Euclidean space. We demonstrate that algorithms based on this approach can achieve convergence rates of arbitrarily high order. Numerical examples illustrate our claim.

A myriad of approaches have been proposed to characterise the mesoscale structure of networks - most often as a partition based on patterns variously called communities, blocks, or clusters. Clearly, distinct methods designed to detect different types of patterns may provide a variety of answers to the network's mesoscale structure. Yet, even multiple runs of a given method can sometimes yield diverse and conflicting results, producing entire landscapes of partitions which potentially include multiple (locally optimal) mesoscale explanations of the network. Such ambiguity motivates a closer look at the ability of these methods to find multiple qualitatively different 'ground truth' partitions in a network. Here, we propose the stochastic cross-block model (SCBM), a generative model which allows for two distinct partitions to be built into the mesoscale structure of a single benchmark network. We demonstrate a use case of the benchmark model by appraising the power of stochastic block models (SBMs) to detect implicitly planted coexisting bi-community and core-periphery structures of different strengths. Given our model design and experimental set-up, we find that the ability to detect the two partitions individually varies by SBM variant and that coexistence of both partitions is recovered only in a very limited number of cases. Our findings suggest that in most instances only one - in some way dominating - structure can be detected, even in the presence of other partitions. They underline the need for considering entire landscapes of partitions when different competing explanations exist and motivate future research to advance partition coexistence detection methods. Our model also contributes to the field of benchmark networks more generally by enabling further exploration of the ability of new and existing methods to detect ambiguity in the mesoscale structure of networks.

While machine learning (ML) interatomic potentials (IPs) are able to achieve accuracies nearing the level of noise inherent in the first-principles data to which they are trained, it remains to be shown if their increased complexities are strictly necessary for constructing high-quality IPs. In this work, we introduce a new MLIP framework which blends the simplicity of spline-based MEAM (s-MEAM) potentials with the flexibility of a neural network (NN) architecture. The proposed framework, which we call the spline-based neural network potential (s-NNP), is a simplified version of the traditional NNP that can be used to describe complex datasets in a computationally efficient manner. We demonstrate how this framework can be used to probe the boundary between classical and ML IPs, highlighting the benefits of key architectural changes. Furthermore, we show that using spline filters for encoding atomic environments results in a readily interpreted embedding layer which can be coupled with modifications to the NN to incorporate expected physical behaviors and improve overall interpretability. Finally, we test the flexibility of the spline filters, observing that they can be shared across multiple chemical systems in order to provide a convenient reference point from which to begin performing cross-system analyses.

This paper addresses the problem of selective classification for deep neural networks, where a model is allowed to abstain from low-confidence predictions to avoid potential errors. We focus on so-called post-hoc methods, which replace the confidence estimator of a given classifier without retraining or modifying it, thus being practically appealing. Considering neural networks with softmax outputs, our goal is to identify the best confidence estimator that can be computed directly from the unnormalized logits. This problem is motivated by the intriguing observation in recent work that many classifiers appear to have a "broken" confidence estimator, in the sense that their selective classification performance is much worse than what could be expected by their corresponding accuracies. We perform an extensive experimental study of many existing and proposed confidence estimators applied to 84 pretrained ImageNet classifiers available from popular repositories. Our results show that a simple $p$-norm normalization of the logits, followed by taking the maximum logit as the confidence estimator, can lead to considerable gains in selective classification performance, completely fixing the pathological behavior observed in many classifiers. As a consequence, the selective classification performance of any classifier becomes almost entirely determined by its corresponding accuracy. Moreover, these results are shown to be consistent under distribution shift. We also investigate why certain classifiers innately have a good confidence estimator that apparently cannot be improved by post-hoc methods.

One central theme in machine learning is function estimation from sparse and noisy data. An example is supervised learning where the elements of the training set are couples, each containing an input location and an output response. In the last decades, a substantial amount of work has been devoted to design estimators for the unknown function and to study their convergence to the optimal predictor, also characterizing the learning rate. These results typically rely on stationary assumptions where input locations are drawn from a probability distribution that does not change in time. In this work, we consider kernel-based ridge regression and derive convergence conditions under non stationary distributions, addressing also cases where stochastic adaption may happen infinitely often. This includes the important exploration-exploitation problems where e.g. a set of agents/robots has to monitor an environment to reconstruct a sensorial field and their movements rules are continuously updated on the basis of the acquired knowledge on the field and/or the surrounding environment.

High-quality samples generated with score-based reverse diffusion algorithms provide evidence that deep neural networks (DNN) trained for denoising can learn high-dimensional densities, despite the curse of dimensionality. However, recent reports of memorization of the training set raise the question of whether these networks are learning the "true" continuous density of the data. Here, we show that two denoising DNNs trained on non-overlapping subsets of a dataset learn nearly the same score function, and thus the same density, with a surprisingly small number of training images. This strong generalization demonstrates an alignment of powerful inductive biases in the DNN architecture and/or training algorithm with properties of the data distribution. We analyze these, demonstrating that the denoiser performs a shrinkage operation in a basis adapted to the underlying image. Examination of these bases reveals oscillating harmonic structures along contours and in homogeneous image regions. We show that trained denoisers are inductively biased towards these geometry-adaptive harmonic representations by demonstrating that they arise even when the network is trained on image classes such as low-dimensional manifolds, for which the harmonic basis is suboptimal. Additionally, we show that the denoising performance of the networks is near-optimal when trained on regular image classes for which the optimal basis is known to be geometry-adaptive and harmonic.

The goal of explainable Artificial Intelligence (XAI) is to generate human-interpretable explanations, but there are no computationally precise theories of how humans interpret AI generated explanations. The lack of theory means that validation of XAI must be done empirically, on a case-by-case basis, which prevents systematic theory-building in XAI. We propose a psychological theory of how humans draw conclusions from saliency maps, the most common form of XAI explanation, which for the first time allows for precise prediction of explainee inference conditioned on explanation. Our theory posits that absent explanation humans expect the AI to make similar decisions to themselves, and that they interpret an explanation by comparison to the explanations they themselves would give. Comparison is formalized via Shepard's universal law of generalization in a similarity space, a classic theory from cognitive science. A pre-registered user study on AI image classifications with saliency map explanations demonstrate that our theory quantitatively matches participants' predictions of the AI.

We hypothesize that due to the greedy nature of learning in multi-modal deep neural networks, these models tend to rely on just one modality while under-fitting the other modalities. Such behavior is counter-intuitive and hurts the models' generalization, as we observe empirically. To estimate the model's dependence on each modality, we compute the gain on the accuracy when the model has access to it in addition to another modality. We refer to this gain as the conditional utilization rate. In the experiments, we consistently observe an imbalance in conditional utilization rates between modalities, across multiple tasks and architectures. Since conditional utilization rate cannot be computed efficiently during training, we introduce a proxy for it based on the pace at which the model learns from each modality, which we refer to as the conditional learning speed. We propose an algorithm to balance the conditional learning speeds between modalities during training and demonstrate that it indeed addresses the issue of greedy learning. The proposed algorithm improves the model's generalization on three datasets: Colored MNIST, Princeton ModelNet40, and NVIDIA Dynamic Hand Gesture.

Graph representation learning for hypergraphs can be used to extract patterns among higher-order interactions that are critically important in many real world problems. Current approaches designed for hypergraphs, however, are unable to handle different types of hypergraphs and are typically not generic for various learning tasks. Indeed, models that can predict variable-sized heterogeneous hyperedges have not been available. Here we develop a new self-attention based graph neural network called Hyper-SAGNN applicable to homogeneous and heterogeneous hypergraphs with variable hyperedge sizes. We perform extensive evaluations on multiple datasets, including four benchmark network datasets and two single-cell Hi-C datasets in genomics. We demonstrate that Hyper-SAGNN significantly outperforms the state-of-the-art methods on traditional tasks while also achieving great performance on a new task called outsider identification. Hyper-SAGNN will be useful for graph representation learning to uncover complex higher-order interactions in different applications.