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The limitations of turbulence closure models in the context of Reynolds-averaged NavierStokes (RANS) simulations play a significant part in contributing to the uncertainty of Computational Fluid Dynamics (CFD). Perturbing the spectral representation of the Reynolds stress tensor within physical limits is common practice in several commercial and open-source CFD solvers, in order to obtain estimates for the epistemic uncertainties of RANS turbulence models. Recent research revealed, that there is a need for moderating the amount of perturbed Reynolds stress tensor tensor to be considered due to upcoming stability issues of the solver. In this paper we point out that the consequent common implementation can lead to unintended states of the resulting perturbed Reynolds stress tensor. The combination of eigenvector perturbation and moderation factor may actually result in moderated eigenvalues, which are not linearly dependent on the originally unperturbed and fully perturbed eigenvalues anymore. Hence, the computational implementation is no longer in accordance with the conceptual idea of the Eigenspace Perturbation Framework. We verify the implementation of the conceptual description with respect to its self-consistency. Adequately representing the basic concept results in formulating a computational implementation to improve self-consistency of the Reynolds stress tensor perturbation

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Implicit generative modeling (IGM) aims to produce samples of synthetic data matching the characteristics of a target data distribution. Recent work (e.g. score-matching networks, diffusion models) has approached the IGM problem from the perspective of pushing synthetic source data toward the target distribution via dynamical perturbations or flows in the ambient space. In this direction, we present the score difference (SD) between arbitrary target and source distributions as a flow that optimally reduces the Kullback-Leibler divergence between them while also solving the Schroedinger bridge problem. We apply the SD flow to convenient proxy distributions, which are aligned if and only if the original distributions are aligned. We demonstrate the formal equivalence of this formulation to denoising diffusion models under certain conditions. We also show that the training of generative adversarial networks includes a hidden data-optimization sub-problem, which induces the SD flow under certain choices of loss function when the discriminator is optimal. As a result, the SD flow provides a theoretical link between model classes that individually address the three challenges of the "generative modeling trilemma" -- high sample quality, mode coverage, and fast sampling -- thereby setting the stage for a unified approach.

We investigate trade-offs in static and dynamic evaluation of hierarchical queries with arbitrary free variables. In the static setting, the trade-off is between the time to partially compute the query result and the delay needed to enumerate its tuples. In the dynamic setting, we additionally consider the time needed to update the query result under single-tuple inserts or deletes to the database. Our approach observes the degree of values in the database and uses different computation and maintenance strategies for high-degree (heavy) and low-degree (light) values. For the latter it partially computes the result, while for the former it computes enough information to allow for on-the-fly enumeration. We define the preprocessing time, the update time, and the enumeration delay as functions of the light/heavy threshold. By appropriately choosing this threshold, our approach recovers a number of prior results when restricted to hierarchical queries. We show that for a restricted class of hierarchical queries, our approach achieves worst-case optimal update time and enumeration delay conditioned on the Online Matrix-Vector Multiplication Conjecture.

Many real-world processes have complex tail dependence structures that cannot be characterized using classical Gaussian processes. More flexible spatial extremes models such as Gaussian scale mixtures and single-station conditioning models exhibit appealing extremal dependence properties but are often exceedingly prohibitive to fit and simulate from. In this paper, we develop a new spatial extremes model that has flexible and non-stationary dependence properties, and we integrate it in the encoding-decoding structure of a variational autoencoder (extVAE). The extVAE can be used as a spatio-temporal emulator that characterizes the distribution of potential mechanistic model output states and produces outputs that have the same properties as the inputs, especially in the tail. Through extensive simulation studies, we show that our extVAE is vastly more time-efficient than traditional Bayesian inference while also outperforming many spatial extremes models with a stationary dependence structure. To further demonstrate the computational power of the extVAE, we analyze a high-resolution satellite-derived dataset of sea surface temperature in the Red Sea, which includes daily measurements at 16703 grid cells.

Modern computer systems are characterized by deep memory hierarchies, composed of main memory, multiple layers of cache, and other specialized types of memory. In parallel and distributed systems, additional memory layers are added to this hierarchy. Achieving good performance for computational science applications, in terms of execution time, depends on the efficient use of this diverse and hierarchical memory. This paper revisits the use of space-filling curves to specify the ordering in memory of data structures used in representative scientific applications executing on parallel machines containing clusters of multicore CPUs with attached GPUs. This work examines the hypothesis that space-filling curves, such as Hilbert and Morton ordering, can improve data locality and hence result in more efficient data movement than row or column-based orderings. First, performance results are presented that show for what application parameterizations and machine characteristics this is the case, and are interpreted in terms of how an application interacts with the computer hardware and low-level software. This research particularly focuses on the use of stencil-based applications that form the basis of many scientific computations. Second, how space-filling curves impact data sharing in nearest-neighbour and stencil-based codes is considered.

Students who take an online course, such as a MOOC, use the course's discussion forum to ask questions or reach out to instructors when encountering an issue. However, reading and responding to students' questions is difficult to scale because of the time needed to consider each message. As a result, critical issues may be left unresolved, and students may lose the motivation to continue in the course. To help address this problem, we build predictive models that automatically determine the urgency of each forum post, so that these posts can be brought to instructors' attention. This paper goes beyond previous work by predicting not just a binary decision cut-off but a post's level of urgency on a 7-point scale. First, we train and cross-validate several models on an original data set of 3,503 posts from MOOCs at University of Pennsylvania. Second, to determine the generalizability of our models, we test their performance on a separate, previously published data set of 29,604 posts from MOOCs at Stanford University. While the previous work on post urgency used only one data set, we evaluated the prediction across different data sets and courses. The best-performing model was a support vector regressor trained on the Universal Sentence Encoder embeddings of the posts, achieving an RMSE of 1.1 on the training set and 1.4 on the test set. Understanding the urgency of forum posts enables instructors to focus their time more effectively and, as a result, better support student learning.

Recent years have witnessed the widespread use of artificial intelligence (AI) algorithms and machine learning (ML) models. Despite their tremendous success, a number of vital problems like ML model brittleness, their fairness, and the lack of interpretability warrant the need for the active developments in explainable artificial intelligence (XAI) and formal ML model verification. The two major lines of work in XAI include feature selection methods, e.g. Anchors, and feature attribution techniques, e.g. LIME and SHAP. Despite their promise, most of the existing feature selection and attribution approaches are susceptible to a range of critical issues, including explanation unsoundness and out-of-distribution sampling. A recent formal approach to XAI (FXAI) although serving as an alternative to the above and free of these issues suffers from a few other limitations. For instance and besides the scalability limitation, the formal approach is unable to tackle the feature attribution problem. Additionally, a formal explanation despite being formally sound is typically quite large, which hampers its applicability in practical settings. Motivated by the above, this paper proposes a way to apply the apparatus of formal XAI to the case of feature attribution based on formal explanation enumeration. Formal feature attribution (FFA) is argued to be advantageous over the existing methods, both formal and non-formal. Given the practical complexity of the problem, the paper then proposes an efficient technique for approximating exact FFA. Finally, it offers experimental evidence of the effectiveness of the proposed approximate FFA in comparison to the existing feature attribution algorithms not only in terms of feature importance and but also in terms of their relative order.

The introduction of the European Union's (EU) set of comprehensive regulations relating to technology, the General Data Protection Regulation, grants EU citizens the right to explanations for automated decisions that have significant effects on their life. This poses a substantial challenge, as many of today's state-of-the-art algorithms are generally unexplainable black boxes. Simultaneously, we have seen an emergence of the fields of quantum computation and quantum AI. Due to the fickle nature of quantum information, the problem of explainability is amplified, as measuring a quantum system destroys the information. As a result, there is a need for post-hoc explanations for quantum AI algorithms. In the classical context, the cooperative game theory concept of the Shapley value has been adapted for post-hoc explanations. However, this approach does not translate to use in quantum computing trivially and can be exponentially difficult to implement if not handled with care. We propose a novel algorithm which reduces the problem of accurately estimating the Shapley values of a quantum algorithm into a far simpler problem of estimating the true average of a binomial distribution in polynomial time.

We consider a persuasion problem between a sender and a receiver whose utility may be nonlinear in her belief; we call such receivers risk-conscious. Such utility models arise when the receiver exhibits systematic biases away from expected-utility-maximization, such as uncertainty aversion (e.g., from sensitivity to the variance of the waiting time for a service). Due to this nonlinearity, the standard approach to finding the optimal persuasion mechanism using revelation principle fails. To overcome this difficulty, we use the underlying geometry of the problem to develop a convex optimization framework to find the optimal persuasion mechanism. We define the notion of full persuasion and use our framework to characterize conditions under which full persuasion can be achieved. We use our approach to study binary persuasion, where the receiver has two actions and the sender strictly prefers one of them at every state. Under a convexity assumption, we show that the binary persuasion problem reduces to a linear program, and establish a canonical set of signals where each signal either reveals the state or induces in the receiver uncertainty between two states. Finally, we discuss the broader applicability of our methods to more general contexts, and illustrate our methodology by studying information sharing of waiting times in service systems.

We explore the methodology and theory of reward-directed generation via conditional diffusion models. Directed generation aims to generate samples with desired properties as measured by a reward function, which has broad applications in generative AI, reinforcement learning, and computational biology. We consider the common learning scenario where the data set consists of unlabeled data along with a smaller set of data with noisy reward labels. Our approach leverages a learned reward function on the smaller data set as a pseudolabeler. From a theoretical standpoint, we show that this directed generator can effectively learn and sample from the reward-conditioned data distribution. Additionally, our model is capable of recovering the latent subspace representation of data. Moreover, we establish that the model generates a new population that moves closer to a user-specified target reward value, where the optimality gap aligns with the off-policy bandit regret in the feature subspace. The improvement in rewards obtained is influenced by the interplay between the strength of the reward signal, the distribution shift, and the cost of off-support extrapolation. We provide empirical results to validate our theory and highlight the relationship between the strength of extrapolation and the quality of generated samples.

Ensembles over neural network weights trained from different random initialization, known as deep ensembles, achieve state-of-the-art accuracy and calibration. The recently introduced batch ensembles provide a drop-in replacement that is more parameter efficient. In this paper, we design ensembles not only over weights, but over hyperparameters to improve the state of the art in both settings. For best performance independent of budget, we propose hyper-deep ensembles, a simple procedure that involves a random search over different hyperparameters, themselves stratified across multiple random initializations. Its strong performance highlights the benefit of combining models with both weight and hyperparameter diversity. We further propose a parameter efficient version, hyper-batch ensembles, which builds on the layer structure of batch ensembles and self-tuning networks. The computational and memory costs of our method are notably lower than typical ensembles. On image classification tasks, with MLP, LeNet, and Wide ResNet 28-10 architectures, our methodology improves upon both deep and batch ensembles.

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