We propose Generalized Primal Averaging (GPA), an extension of Nesterov's method in its primal averaging formulation that addresses key limitations of recent averaging-based optimizers such as single-worker DiLoCo and Schedule-Free (SF) in the non-distributed setting. These two recent algorithmic approaches improve the performance of base optimizers, such as AdamW, through different iterate averaging strategies. Schedule-Free explicitly maintains a uniform average of past weights, while single-worker DiLoCo performs implicit averaging by periodically aggregating trajectories, called pseudo-gradients, to update the model parameters. However, single-worker DiLoCo's periodic averaging introduces a two-loop structure, increasing its memory requirements and number of hyperparameters. GPA overcomes these limitations by decoupling the interpolation constant in the primal averaging formulation of Nesterov. This decoupling enables GPA to smoothly average iterates at every step, generalizing and improving upon single-worker DiLoCo. Empirically, GPA consistently outperforms single-worker DiLoCo while removing the two-loop structure, simplifying hyperparameter tuning, and reducing its memory overhead to a single additional buffer. On the Llama-160M model, GPA provides a 24.22% speedup in terms of steps to reach the baseline (AdamW's) validation loss. Likewise, GPA achieves speedups of 12% and 27% on small and large batch setups, respectively, to attain AdamW's validation accuracy on the ImageNet ViT workload. Furthermore, we prove that for any base optimizer with regret bounded by $O(\sqrt{T})$, where $T$ is the number of iterations, GPA can match or exceed the convergence guarantee of the original optimizer, depending on the choice of interpolation constants.

Artificial intelligence (AI) is transforming materials science, enabling both theoretical advancements and accelerated materials discovery. Recent progress in crystal generation models, which design crystal structures for targeted properties, and foundation atomic models (FAMs), which capture interatomic interactions across the periodic table, has significantly improved inverse materials design. However, an efficient integration of these two approaches remains an open challenge. Here, we present an active learning framework that combines crystal generation models and foundation atomic models to enhance the accuracy and efficiency of inverse design. As a case study, we employ Con-CDVAE to generate candidate crystal structures and MACE-MP-0 FAM as one of the high-throughput screeners for bulk modulus evaluation. Through iterative active learning, we demonstrate that Con-CDVAE progressively improves its accuracy in generating crystals with target properties, highlighting the effectiveness of a property-driven fine-tuning process. Our framework is general to accommodate different crystal generation and foundation atomic models, and establishes a scalable approach for AI-driven materials discovery. By bridging generative modeling with atomic-scale simulations, this work paves the way for more accurate and efficient inverse materials design.

This study proposes a GPA for designing optimal Quantum Sensor Circuits (QSCs) to address complex quantum physics problems. The GPA consists of two parts: the Quantum Policy Evaluation (QPE) and the Quantum Policy Improvement (QPI). The QPE performs phase estimation to generate the search space, while the QPI utilizes Grover search and amplitude amplification techniques to efficiently identify an optimal policy that generates optimal QSCs. The GPA generates QSCs by selecting sequences of gates that maximize the Quantum Fisher Information (QFI) while minimizing the number of gates. The QSCs generated by the GPA are capable of producing entangled quantum states, specifically the squeezed states. High QFI indicates increased sensitivity to parameter changes, making the circuit useful for quantum state estimation and control tasks. Evaluation of the GPA on a QSC that consists of two qubits and a sequence of R_x, R_y, and S gates demonstrates its efficiency in generating optimal QSCs with a QFI of 1. Compared to existing quantum agents, the GPA achieves higher QFI with fewer gates, demonstrating a more efficient and scalable approach to the design of QSCs. This work illustrates the potential computational power of quantum agents for solving quantum physics problems

Distribution shifts between sites can seriously degrade model performance since models are prone to exploiting unstable correlations. Thus, many methods try to find features that are stable across sites and discard unstable features. However, unstable features might have complementary information that, if used appropriately, could increase accuracy. More recent methods try to adapt to unstable features at the new sites to achieve higher accuracy. However, they make unrealistic assumptions or fail to scale to multiple confounding features. We propose Generalized Prevalence Adjustment (GPA for short), a flexible method that adjusts model predictions to the shifting correlations between prediction target and confounders to safely exploit unstable features. GPA can infer the interaction between target and confounders in new sites using unlabeled samples from those sites. We evaluate GPA on several real and synthetic datasets, and show that it outperforms competitive baselines.

Not everyone who enrolls in college will leave with a certificate or degree, but the number of people who drop out or take a break is much higher than experts previously believed. In December 2013, there were 29 million people with some college education but no degree. That number jumped to 36 million by December of 2018, according to a new report from the National Student Clearinghouse Research Center[1]. It is imperative to understand the underlying factors contributing to student withdrawal and to assist decision-makers to identify effective strategies to prevent it. By analyzing the characteristics and educational pathways of the stopout student population, our aim is to provide actionable insights that can benefit institutions facing similar challenges. Eastern Michigan University (EMU) faces significant challenges in student retention, with approximately 55% of its undergraduate students not completing their degrees within six years. As an institution committed to student success, EMU conducted a comprehensive study of student withdrawals to understand the influencing factors. And the paper revealed a high correlation between certain factors and withdrawals, even in the early stages of university attendance. Based on these findings, we developed a predictive model that employs artificial intelligence techniques to assess the potential risk that students abandon their studies. These models enable universities to implement early intervention strategies, support at-risk students, and improve overall higher education success.

Predictive analytics is widely used in various domains, including education, to inform decision-making and improve outcomes. However, many predictive models are proprietary and inaccessible for evaluation or modification by researchers and practitioners, limiting their accountability and ethical design. Moreover, predictive models are often opaque and incomprehensible to the officials who use them, reducing their trust and utility. Furthermore, predictive models may introduce or exacerbate bias and inequity, as they have done in many sectors of society. Therefore, there is a need for transparent, interpretable, and fair predictive models that can be easily adopted and adapted by different stakeholders. In this paper, we propose a fair predictive model based on multivariate adaptive regression splines(MARS) that incorporates fairness measures in the learning process. MARS is a non-parametric regression model that performs feature selection, handles non-linear relationships, generates interpretable decision rules, and derives optimal splitting criteria on the variables. Specifically, we integrate fairness into the knot optimization algorithm and provide theoretical and empirical evidence of how it results in a fair knot placement. We apply our fairMARS model to real-world data and demonstrate its effectiveness in terms of accuracy and equity. Our paper contributes to the advancement of responsible and ethical predictive analytics for social good.

Accurately predicting the elastic properties of crystalline solids is vital for computational materials science. However, traditional atomistic scale ab initio approaches are computationally intensive, especially for studying complex materials with a large number of atoms in a unit cell. We introduce a novel data-driven approach to efficiently predict the elastic properties of crystal structures using SE(3)-equivariant graph neural networks (GNNs). This approach yields important scalar elastic moduli with the accuracy comparable to recent data-driven studies. Importantly, our symmetry-aware GNNs model also enables the prediction of the strain energy density (SED) and the associated elastic constants, the fundamental tensorial quantities that are significantly influenced by a material's crystallographic group. The model consistently distinguishes independent elements of SED tensors, in accordance with the symmetry of the crystal structures. Finally, our deep learning model possesses meaningful latent features, offering an interpretable prediction of the elastic properties.

Aim: To compare students' essay writing performance with or without employing ChatGPT-3 as a writing assistant tool. Materials and methods: Eighteen students participated in the study (nine in control and nine in the experimental group that used ChatGPT-3). We scored essay elements with grades (A-D) and corresponding numerical values (4-1). We compared essay scores to students' GPTs, writing time, authenticity, and content similarity. Results: Average grade was C for both groups; for control (2.39, SD=0.71) and for experimental (2.00, SD=0.73). None of the predictors affected essay scores: group (P=0.184), writing duration (P=0.669), module (P=0.388), and GPA (P=0.532). The text unauthenticity was slightly higher in the experimental group (11.87%, SD=13.45 to 9.96%, SD=9.81%), but the similarity among essays was generally low in the overall sample (the Jaccard similarity index ranging from 0 to 0.054). In the experimental group, AI classifier recognized more potential AI-generated texts. Conclusions: This study found no evidence that using GPT as a writing tool improves essay quality since the control group outperformed the experimental group in most parameters.

We address the task of probabilistic anomaly attribution in the black-box regression setting, where the goal is to compute the probability distribution of the attribution score of each input variable, given an observed anomaly. The training dataset is assumed to be unavailable. This task differs from the standard XAI (explainable AI) scenario, since we wish to explain the anomalous deviation from a black-box prediction rather than the black-box model itself. We begin by showing that mainstream model-agnostic explanation methods, such as the Shapley values, are not suitable for this task because of their ``deviation-agnostic property.'' We then propose a novel framework for probabilistic anomaly attribution that allows us to not only compute attribution scores as the predictive mean but also quantify the uncertainty of those scores. This is done by considering a generative process for perturbations that counter-factually bring the observed anomalous observation back to normalcy. We introduce a variational Bayes algorithm for deriving the distributions of per variable attribution scores. To the best of our knowledge, this is the first probabilistic anomaly attribution framework that is free from being deviation-agnostic.