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Finding the distribution of the velocities and pressures of a fluid (by solving the Navier-Stokes equations) is a principal task in the chemical, energy, and pharmaceutical industries, as well as in mechanical engineering and the design of pipeline systems. With existing solvers, such as OpenFOAM and Ansys, simulations of fluid dynamics in intricate geometries are computationally expensive and require re-simulation whenever the geometric parameters or the initial and boundary conditions are altered. Physics-informed neural networks are a promising tool for simulating fluid flows in complex geometries, as they can adapt to changes in the geometry and mesh definitions, allowing for generalization across different shapes. We present a hybrid quantum physics-informed neural network that simulates laminar fluid flows in 3D Y-shaped mixers. Our approach combines the expressive power of a quantum model with the flexibility of a physics-informed neural network, resulting in a 21% higher accuracy compared to a purely classical neural network. Our findings highlight the potential of machine learning approaches, and in particular hybrid quantum physics-informed neural network, for complex shape optimization tasks in computational fluid dynamics. By improving the accuracy of fluid simulations in complex geometries, our research using hybrid quantum models contributes to the development of more efficient and reliable fluid dynamics solvers.

In modern computational materials science, deep learning has shown the capability to predict interatomic potentials, thereby supporting and accelerating conventional simulations. However, existing models typically sacrifice either accuracy or efficiency. Moreover, lightweight models are highly demanded for offering simulating systems on a considerably larger scale at reduced computational costs. A century ago, Felix Bloch demonstrated how leveraging the equivariance of the translation operation on a crystal lattice (with geometric symmetry) could significantly reduce the computational cost of determining wavefunctions and accurately calculate material properties. Here, we introduce a lightweight equivariant interaction graph neural network (LEIGNN) that can enable accurate and efficient interatomic potential and force predictions in crystals. Rather than relying on higher-order representations, LEIGNN employs a scalar-vector dual representation to encode equivariant features. By extracting both local and global structures from vector representations and learning geometric symmetry information, our model remains lightweight while ensuring prediction accuracy and robustness through the equivariance. Our results show that LEIGNN consistently outperforms the prediction performance of the representative baselines and achieves significant efficiency across diverse datasets, which include catalysts, molecules, and organic isomers. Finally, to further validate the predicted interatomic potentials from our model, we conduct classical molecular dynamics (MD) and ab initio MD simulation across various systems, including solid, liquid, and gas. It is found that LEIGNN can achieve the accuracy of ab initio MD and retain the computational efficiency of classical MD across all examined systems, demonstrating its accuracy, efficiency, and universality.

Generalized linear models (GLMs) are popular for data-analysis in almost all quantitative sciences, but the choice of likelihood family and link function is often difficult. This motivates the search for likelihoods and links that minimize the impact of potential misspecification. We perform a large-scale simulation study on double-bounded and lower-bounded response data where we systematically vary both true and assumed likelihoods and links. In contrast to previous studies, we also study posterior calibration and uncertainty metrics in addition to point-estimate accuracy. Our results indicate that certain likelihoods and links can be remarkably robust to misspecification, performing almost on par with their respective true counterparts. Additionally, normal likelihood models with identity link (i.e., linear regression) often achieve calibration comparable to the more structurally faithful alternatives, at least in the studied scenarios. On the basis of our findings, we provide practical suggestions for robust likelihood and link choices in GLMs.

Unsupervised deep learning approaches have recently become one of the crucial research areas in imaging owing to their ability to learn expressive and powerful reconstruction operators even when paired high-quality training data is scarcely available. In this chapter, we review theoretically principled unsupervised learning schemes for solving imaging inverse problems, with a particular focus on methods rooted in optimal transport and convex analysis. We begin by reviewing the optimal transport-based unsupervised approaches such as the cycle-consistency-based models and learned adversarial regularization methods, which have clear probabilistic interpretations. Subsequently, we give an overview of a recent line of works on provably convergent learned optimization algorithms applied to accelerate the solution of imaging inverse problems, alongside their dedicated unsupervised training schemes. We also survey a number of provably convergent plug-and-play algorithms (based on gradient-step deep denoisers), which are among the most important and widely applied unsupervised approaches for imaging problems. At the end of this survey, we provide an overview of a few related unsupervised learning frameworks that complement our focused schemes. Together with a detailed survey, we provide an overview of the key mathematical results that underlie the methods reviewed in the chapter to keep our discussion self-contained.

Gaussian processes (GPs) are a popular class of Bayesian nonparametric models, but its training can be computationally burdensome for massive training datasets. While there has been notable work on scaling up these models for big data, existing methods typically rely on a stationary GP assumption for approximation, and can thus perform poorly when the underlying response surface is non-stationary, i.e., it has some regions of rapid change and other regions with little change. Such non-stationarity is, however, ubiquitous in real-world problems, including our motivating application for surrogate modeling of computer experiments. We thus propose a new Product of Sparse GP (ProSpar-GP) method for scalable GP modeling with massive non-stationary data. The ProSpar-GP makes use of a carefully-constructed product-of-experts formulation of sparse GP experts, where different experts are placed within local regions of non-stationarity. These GP experts are fit via a novel variational inference approach, which capitalizes on mini-batching and GPU acceleration for efficient optimization of inducing points and length-scale parameters for each expert. We further show that the ProSpar-GP is Kolmogorov-consistent, in that its generative distribution defines a valid stochastic process over the prediction space; such a property provides essential stability for variational inference, particularly in the presence of non-stationarity. We then demonstrate the improved performance of the ProSpar-GP over the state-of-the-art, in a suite of numerical experiments and an application for surrogate modeling of a satellite drag simulator.

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.

We derive information-theoretic generalization bounds for supervised learning algorithms based on the information contained in predictions rather than in the output of the training algorithm. These bounds improve over the existing information-theoretic bounds, are applicable to a wider range of algorithms, and solve two key challenges: (a) they give meaningful results for deterministic algorithms and (b) they are significantly easier to estimate. We show experimentally that the proposed bounds closely follow the generalization gap in practical scenarios for deep learning.

The remarkable practical success of deep learning has revealed some major surprises from a theoretical perspective. In particular, simple gradient methods easily find near-optimal solutions to non-convex optimization problems, and despite giving a near-perfect fit to training data without any explicit effort to control model complexity, these methods exhibit excellent predictive accuracy. We conjecture that specific principles underlie these phenomena: that overparametrization allows gradient methods to find interpolating solutions, that these methods implicitly impose regularization, and that overparametrization leads to benign overfitting. We survey recent theoretical progress that provides examples illustrating these principles in simpler settings. We first review classical uniform convergence results and why they fall short of explaining aspects of the behavior of deep learning methods. We give examples of implicit regularization in simple settings, where gradient methods lead to minimal norm functions that perfectly fit the training data. Then we review prediction methods that exhibit benign overfitting, focusing on regression problems with quadratic loss. For these methods, we can decompose the prediction rule into a simple component that is useful for prediction and a spiky component that is useful for overfitting but, in a favorable setting, does not harm prediction accuracy. We focus specifically on the linear regime for neural networks, where the network can be approximated by a linear model. In this regime, we demonstrate the success of gradient flow, and we consider benign overfitting with two-layer networks, giving an exact asymptotic analysis that precisely demonstrates the impact of overparametrization. We conclude by highlighting the key challenges that arise in extending these insights to realistic deep learning settings.

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.

Machine-learning models have demonstrated great success in learning complex patterns that enable them to make predictions about unobserved data. In addition to using models for prediction, the ability to interpret what a model has learned is receiving an increasing amount of attention. However, this increased focus has led to considerable confusion about the notion of interpretability. In particular, it is unclear how the wide array of proposed interpretation methods are related, and what common concepts can be used to evaluate them. We aim to address these concerns by defining interpretability in the context of machine learning and introducing the Predictive, Descriptive, Relevant (PDR) framework for discussing interpretations. The PDR framework provides three overarching desiderata for evaluation: predictive accuracy, descriptive accuracy and relevancy, with relevancy judged relative to a human audience. Moreover, to help manage the deluge of interpretation methods, we introduce a categorization of existing techniques into model-based and post-hoc categories, with sub-groups including sparsity, modularity and simulatability. To demonstrate how practitioners can use the PDR framework to evaluate and understand interpretations, we provide numerous real-world examples. These examples highlight the often under-appreciated role played by human audiences in discussions of interpretability. Finally, based on our framework, we discuss limitations of existing methods and directions for future work. We hope that this work will provide a common vocabulary that will make it easier for both practitioners and researchers to discuss and choose from the full range of interpretation methods.