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Scientific computing is an essential tool for scientific discovery and engineering design, and its computational cost is always a main concern in practice. To accelerate scientific computing, it is a promising approach to use machine learning (especially meta-learning) techniques for selecting hyperparameters of traditional numerical methods. There have been numerous proposals to this direction, but many of them require automatic-differentiable numerical methods. However, in reality, many practical applications still depend on well-established but non-automatic-differentiable legacy codes, which prevents practitioners from applying the state-of-the-art research to their own problems. To resolve this problem, we propose a non-intrusive methodology with a novel gradient estimation technique to combine machine learning and legacy numerical codes without any modification. We theoretically and numerically show the advantage of the proposed method over other baselines and present applications of accelerating established non-automatic-differentiable numerical solvers implemented in PETSc, a widely used open-source numerical software library.

When estimating causal effects from observational studies, researchers often need to adjust for many covariates to deconfound the non-causal relationship between exposure and outcome, among which many covariates are discrete. The behavior of commonly used estimators in the presence of many discrete covariates is not well understood since their properties are often analyzed under structural assumptions including sparsity and smoothness, which do not apply in discrete settings. In this work, we study the estimation of causal effects in a model where the covariates required for confounding adjustment are discrete but high-dimensional, meaning the number of categories $d$ is comparable with or even larger than sample size $n$. Specifically, we show the mean squared error of commonly used regression, weighting and doubly robust estimators is bounded by $\frac{d^2}{n^2}+\frac{1}{n}$. We then prove the minimax lower bound for the average treatment effect is of order $\frac{d^2}{n^2 \log^2 n}+\frac{1}{n}$, which characterizes the fundamental difficulty of causal effect estimation in the high-dimensional discrete setting, and shows the estimators mentioned above are rate-optimal up to log-factors. We further consider additional structures that can be exploited, namely effect homogeneity and prior knowledge of the covariate distribution, and propose new estimators that enjoy faster convergence rates of order $\frac{d}{n^2} + \frac{1}{n}$, which achieve consistency in a broader regime. The results are illustrated empirically via simulation studies.

When multitudes of features can plausibly be associated with a response, both privacy considerations and model parsimony suggest grouping them to increase the predictive power of a regression model. Specifically, the identification of groups of predictors significantly associated with the response variable eases further downstream analysis and decision-making. This paper proposes a new data analysis methodology that utilizes the high-dimensional predictor space to construct an implicit network with weighted edges %and weights on the edges to identify significant associations between the response and the predictors. Using a population model for groups of predictors defined via network-wide metrics, a new supervised grouping algorithm is proposed to determine the correct group, with probability tending to one as the sample size diverges to infinity. For this reason, we establish several theoretical properties of the estimates of network-wide metrics. A novel model-assisted bootstrap procedure that substantially decreases computational complexity is developed, facilitating the assessment of uncertainty in the estimates of network-wide metrics. The proposed methods account for several challenges that arise in the high-dimensional data setting, including (i) a large number of predictors, (ii) uncertainty regarding the true statistical model, and (iii) model selection variability. The performance of the proposed methods is demonstrated through numerical experiments, data from sports analytics, and breast cancer data.

The cold-start problem is a long-standing challenge in recommender systems due to the lack of user-item interactions, which significantly hurts the recommendation effect over new users and items. Recently, meta-learning based methods attempt to learn globally shared prior knowledge across all users, which can be rapidly adapted to new users and items with very few interactions. Though with significant performance improvement, the globally shared parameter may lead to local optimum. Besides, they are oblivious to the inherent information and feature interactions existing in the new users and items, which are critical in cold-start scenarios. In this paper, we propose a Task aligned Meta-learning based Augmented Graph (TMAG) to address cold-start recommendation. Specifically, a fine-grained task aligned constructor is proposed to cluster similar users and divide tasks for meta-learning, enabling consistent optimization direction. Besides, an augmented graph neural network with two graph enhanced approaches is designed to alleviate data sparsity and capture the high-order user-item interactions. We validate our approach on three real-world datasets in various cold-start scenarios, showing the superiority of TMAG over state-of-the-art methods for cold-start recommendation.

Challenges to reproducibility and replicability have gained widespread attention, driven by large replication projects with lukewarm success rates. A nascent work has emerged developing algorithms to estimate the replicability of published findings. The current study explores ways in which AI-enabled signals of confidence in research might be integrated into the literature search. We interview 17 PhD researchers about their current processes for literature search and ask them to provide feedback on a replicability estimation tool. Our findings suggest that participants tend to confuse replicability with generalizability and related concepts. Information about replicability can support researchers throughout the research design processes. However, the use of AI estimation is debatable due to the lack of explainability and transparency. The ethical implications of AI-enabled confidence assessment must be further studied before such tools could be widely accepted. We discuss implications for the design of technological tools to support scholarly activities and advance replicability.

We propose an abstract conceptual framework for analysing complex security systems using a new notion of modes and mode transitions. A mode is an independent component of a system with its own objectives, monitoring data, algorithms, and scope and limits. The behaviour of a mode, including its transitions to other modes, is determined by interpretations of the mode's monitoring data in the light of its objectives and capabilities -- these interpretations we call beliefs. We formalise the conceptual framework mathematically and, by quantifying and visualising beliefs in higher-dimensional geometric spaces, we argue our models may help both design, analyse and explain systems. The mathematical models are based on simplicial complexes.

Semi-Lagrangian (SL) schemes are highly efficient for simulating transport equations and are widely used across various applications. Despite their success, designing genuinely multi-dimensional and conservative SL schemes remains a significant challenge. Building on our previous work [Chen et al., J. Comput. Phys., V490 112329, (2023)], we introduce a conservative machine-learning-based SL finite difference (FD) method that allows for extra-large time step evolution. At the core of our approach is a novel dynamical graph neural network designed to handle the complexities associated with tracking accurately upstream points along characteristics. This proposed neural transport solver learns the conservative SL FD discretization directly from data, improving accuracy and efficiency compared to traditional numerical schemes, while significantly simplifying algorithm implementation. We validate the method' s effectiveness and efficiency through numerical tests on benchmark transport equations in both one and two dimensions, as well as the nonlinear Vlasov-Poisson system.

With the recent success of generative models in image and text, the evaluation of generative models has gained a lot of attention. Whereas most generative models are compared in terms of scalar values such as Frechet Inception Distance (FID) or Inception Score (IS), in the last years (Sajjadi et al., 2018) proposed a definition of precision-recall curve to characterize the closeness of two distributions. Since then, various approaches to precision and recall have seen the light (Kynkaanniemi et al., 2019; Naeem et al., 2020; Park & Kim, 2023). They center their attention on the extreme values of precision and recall, but apart from this fact, their ties are elusive. In this paper, we unify most of these approaches under the same umbrella, relying on the work of (Simon et al., 2019). Doing so, we were able not only to recover entire curves, but also to expose the sources of the accounted pitfalls of the concerned metrics. We also provide consistency results that go well beyond the ones presented in the corresponding literature. Last, we study the different behaviors of the curves obtained experimentally.

A/B testing methodology is generally performed by private companies to increase user engagement and satisfaction about online features. Their usage is far from being transparent and may undermine user autonomy (e.g. polarizing individual opinions, mis- and dis- information spreading). For our analysis we leverage a crucial case study dataset (i.e. Upworthy) where news headlines were allocated to users and reshuffled for optimizing clicks. Our centre of focus is to determine how and under which conditions A/B testing affects the distribution of content on the collective level, specifically on different social network structures. In order to achieve that, we set up an agent-based model reproducing social interaction and an individual decision-making model. Our preliminary results indicate that A/B testing has a substantial influence on the qualitative dynamics of information dissemination on a social network. Moreover, our modeling framework promisingly embeds conjecturing policy (e.g. nudging, boosting) interventions.

Although measuring held-out accuracy has been the primary approach to evaluate generalization, it often overestimates the performance of NLP models, while alternative approaches for evaluating models either focus on individual tasks or on specific behaviors. Inspired by principles of behavioral testing in software engineering, we introduce CheckList, a task-agnostic methodology for testing NLP models. CheckList includes a matrix of general linguistic capabilities and test types that facilitate comprehensive test ideation, as well as a software tool to generate a large and diverse number of test cases quickly. We illustrate the utility of CheckList with tests for three tasks, identifying critical failures in both commercial and state-of-art models. In a user study, a team responsible for a commercial sentiment analysis model found new and actionable bugs in an extensively tested model. In another user study, NLP practitioners with CheckList created twice as many tests, and found almost three times as many bugs as users without it.