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We study the problem of enumerating Tarski fixed points, focusing on the relational lattices of equivalences, quasiorders and binary relations. We present a polynomial space enumeration algorithm for Tarski fixed points on these lattices and other lattices of polynomial height. It achieves polynomial delay when enumerating fixed points of increasing isotone maps on all three lattices, as well as decreasing isotone maps on the lattice of binary relations. In those cases in which the enumeration algorithm does not guarantee polynomial delay on the three relational lattices on the other hand, we prove exponential lower bounds for deciding the existence of three fixed points when the isotone map is given as an oracle, and that it is NP-hard to find three or more Tarski fixed points. More generally, we show that any deterministic or bounded-error randomized algorithm must perform a number of queries asymptotically at least as large as the lattice width to decide the existence of three fixed points when the isotone map is given as an oracle. Finally, we demonstrate that our findings yield a polynomial delay and space algorithm for listing bisimulations and instances of some related models of behavioral or role equivalence.

Making inference with spatial extremal dependence models can be computationally burdensome since they involve intractable and/or censored likelihoods. Building on recent advances in likelihood-free inference with neural Bayes estimators, that is, neural networks that approximate Bayes estimators, we develop highly efficient estimators for censored peaks-over-threshold models that encode censoring information in the neural network architecture. Our new method provides a paradigm shift that challenges traditional censored likelihood-based inference methods for spatial extremal dependence models. Our simulation studies highlight significant gains in both computational and statistical efficiency, relative to competing likelihood-based approaches, when applying our novel estimators to make inference with popular extremal dependence models, such as max-stable, $r$-Pareto, and random scale mixture process models. We also illustrate that it is possible to train a single neural Bayes estimator for a general censoring level, precluding the need to retrain the network when the censoring level is changed. We illustrate the efficacy of our estimators by making fast inference on hundreds-of-thousands of high-dimensional spatial extremal dependence models to assess extreme particulate matter 2.5 microns or less in diameter (PM2.5) concentration over the whole of Saudi Arabia.

Bayesian linear mixed-effects models and Bayesian ANOVA are increasingly being used in the cognitive sciences to perform null hypothesis tests, where a null hypothesis that an effect is zero is compared with an alternative hypothesis that the effect exists and is different from zero. While software tools for Bayes factor null hypothesis tests are easily accessible, how to specify the data and the model correctly is often not clear. In Bayesian approaches, many authors use data aggregation at the by-subject level and estimate Bayes factors on aggregated data. Here, we use simulation-based calibration for model inference applied to several example experimental designs to demonstrate that, as with frequentist analysis, such null hypothesis tests on aggregated data can be problematic in Bayesian analysis. Specifically, when random slope variances differ (i.e., violated sphericity assumption), Bayes factors are too conservative for contrasts where the variance is small and they are too liberal for contrasts where the variance is large. Running Bayesian ANOVA on aggregated data can - if the sphericity assumption is violated - likewise lead to biased Bayes factor results. Moreover, Bayes factors for by-subject aggregated data are biased (too liberal) when random item slope variance is present but ignored in the analysis. These problems can be circumvented or reduced by running Bayesian linear mixed-effects models on non-aggregated data such as on individual trials, and by explicitly modeling the full random effects structure. Reproducible code is available from \url{//osf.io/mjf47/}.

The use of numerical based multi-phase fluid flow simulation can significantly aid in the development of an effective remediation strategy for groundwater systems contaminated with Dense Non Aqueous Phase Liquid (DNAPL). Incorporating the lithological heterogeneities of the aquifer into the model domain is a crucial aspect in the development of robust numerical simulators. Previous research studies have attempted to incorporate lithological heterogeneities into the domain; however, most of these numerical simulators are based on Finite Volume Method (FVM) and Finite Difference Method (FDM) which have limited applicability in the field-scale aquifers. Finite Element Method (FEM) can be highly useful in developing the field-scale simulation of DNAPL infiltration due to its consistent accuracy on irregular study domain, and the availability of higher orders of basis functions. In this research work, FEM based model has been developed to simulate the DNAPL infiltration in a hypothetical field-scale aquifer. The model results demonstrate the effect of meso-scale heterogeneities, specifically clay lenses, on the migration and accumulation of Dense Non Aqueous Phase Liquid (DNAPL) within the aquifer. Furthermore, this research provides valuable insights for the development of an appropriate remediation strategy for a general contaminated aquifer.

Convex PCA, which was introduced by Bigot et al., is a dimension reduction methodology for data with values in a convex subset of a Hilbert space. This setting arises naturally in many applications, including distributional data in the Wasserstein space of an interval, and ranked compositional data under the Aitchison geometry. Our contribution in this paper is threefold. First, we present several new theoretical results including consistency as well as continuity and differentiability of the objective function in the finite dimensional case. Second, we develop a numerical implementation of finite dimensional convex PCA when the convex set is polyhedral, and show that this provides a natural approximation of Wasserstein geodesic PCA. Third, we illustrate our results with two financial applications, namely distributions of stock returns ranked by size and the capital distribution curve, both of which are of independent interest in stochastic portfolio theory.

In this paper, we develop an efficient spectral-Galerkin-type search extension method (SGSEM) for finding multiple solutions to semilinear elliptic boundary value problems. This method constructs effective initial data for multiple solutions based on the linear combinations of some eigenfunctions of the corresponding linear eigenvalue problem, and thus takes full advantage of the traditional search extension method in constructing initials for multiple solutions. Meanwhile, it possesses a low computational cost and high accuracy due to the employment of an interpolated coefficient Legendre-Galerkin spectral discretization. By applying the Schauder's fixed point theorem and other technical strategies, the existence and spectral convergence of the numerical solution corresponding to a specified true solution are rigorously proved. In addition, the uniqueness of the numerical solution in a sufficiently small neighborhood of each specified true solution is strictly verified. Numerical results demonstrate the feasibility and efficiency of our algorithm and present different types of multiple solutions.

AI for science (AI4S) is an emerging research field that aims to enhance the accuracy and speed of scientific computing tasks using machine learning methods. Traditional AI benchmarking methods struggle to adapt to the unique challenges posed by AI4S because they assume data in training, testing, and future real-world queries are independent and identically distributed, while AI4S workloads anticipate out-of-distribution problem instances. This paper investigates the need for a novel approach to effectively benchmark AI for science, using the machine learning force field (MLFF) as a case study. MLFF is a method to accelerate molecular dynamics (MD) simulation with low computational cost and high accuracy. We identify various missed opportunities in scientifically meaningful benchmarking and propose solutions to evaluate MLFF models, specifically in the aspects of sample efficiency, time domain sensitivity, and cross-dataset generalization capabilities. By setting up the problem instantiation similar to the actual scientific applications, more meaningful performance metrics from the benchmark can be achieved. This suite of metrics has demonstrated a better ability to assess a model's performance in real-world scientific applications, in contrast to traditional AI benchmarking methodologies. This work is a component of the SAIBench project, an AI4S benchmarking suite. The project homepage is //www.computercouncil.org/SAIBench.

Evaluation of researchers' output is vital for hiring committees and funding bodies, and it is usually measured via their scientific productivity, citations, or a combined metric such as h-index. Assessing young researchers is more critical because it takes a while to get citations and increment of h-index. Hence, predicting the h-index can help to discover the researchers' scientific impact. In addition, identifying the influential factors to predict the scientific impact is helpful for researchers seeking solutions to improve it. This study investigates the effect of author, paper and venue-specific features on the future h-index. For this purpose, we used machine learning methods to predict the h-index and feature analysis techniques to advance the understanding of feature impact. Utilizing the bibliometric data in Scopus, we defined and extracted two main groups of features. The first relates to prior scientific impact, and we name it 'prior impact-based features' and includes the number of publications, received citations, and h-index. The second group is 'non-impact-based features' and contains the features related to author, co-authorship, paper, and venue characteristics. We explored their importance in predicting h-index for researchers in three different career phases. Also, we examine the temporal dimension of predicting performance for different feature categories to find out which features are more reliable for long- and short-term prediction. We referred to the gender of the authors to examine the role of this author's characteristics in the prediction task. Our findings showed that gender has a very slight effect in predicting the h-index. We found that non-impact-based features are more robust predictors for younger scholars than seniors in the short term. Also, prior impact-based features lose their power to predict more than other features in the long-term.

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.