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With the advent of artificial intelligence (AI) and machine learning (ML), various domains of science and engineering communites has leveraged data-driven surrogates to model complex systems from numerous sources of information (data). The proliferation has led to significant reduction in cost and time involved in development of superior systems designed to perform specific functionalities. A high proposition of such surrogates are built extensively fusing multiple sources of data, may it be published papers, patents, open repositories, or other resources. However, not much attention has been paid to the differences in quality and comprehensiveness of the known and unknown underlying physical parameters of the information sources that could have downstream implications during system optimization. Towards resolving this issue, a multi-source data fusion framework based on Latent Variable Gaussian Process (LVGP) is proposed. The individual data sources are tagged as a characteristic categorical variable that are mapped into a physically interpretable latent space, allowing the development of source-aware data fusion modeling. Additionally, a dissimilarity metric based on the latent variables of LVGP is introduced to study and understand the differences in the sources of data. The proposed approach is demonstrated on and analyzed through two mathematical (representative parabola problem, 2D Ackley function) and two materials science (design of FeCrAl and SmCoFe alloys) case studies. From the case studies, it is observed that compared to using single-source and source unaware ML models, the proposed multi-source data fusion framework can provide better predictions for sparse-data problems, interpretability regarding the sources, and enhanced modeling capabilities by taking advantage of the correlations and relationships among different sources.

Hyperparameter optimization is critical in modern machine learning, requiring expert knowledge, numerous trials, and high computational and human resources. Despite the advancements in Automated Machine Learning (AutoML), challenges in terms of trial efficiency, setup complexity, and interoperability still persist. To address these issues, we introduce a novel paradigm leveraging Large Language Models (LLMs) to automate hyperparameter optimization across diverse machine learning tasks, which is named AgentHPO (short for LLM Agent-based Hyperparameter Optimization). Specifically, AgentHPO processes the task information autonomously, conducts experiments with specific hyperparameters (HPs), and iteratively optimizes them based on historical trials. This human-like optimization process largely reduces the number of required trials, simplifies the setup process, and enhances interpretability and user trust, compared to traditional AutoML methods. Extensive empirical experiments conducted on 12 representative machine-learning tasks indicate that AgentHPO not only matches but also often surpasses the best human trials in terms of performance while simultaneously providing explainable results. Further analysis sheds light on the strategies employed by the LLM in optimizing these tasks, highlighting its effectiveness and adaptability in various scenarios.

We consider the stochastic multi-armed bandit problem with non-stationary rewards. We present a novel formulation of non-stationarity in the environment where changes in the mean reward of the arms over time are due to some unknown, latent, auto-regressive (AR) state of order $k$. We call this new environment the latent AR bandit. Different forms of the latent AR bandit appear in many real-world settings, especially in emerging scientific fields such as behavioral health or education where there are few mechanistic models of the environment. If the AR order $k$ is known, we propose an algorithm that achieves $\tilde{O}(k\sqrt{T})$ regret in this setting. Empirically, our algorithm outperforms standard UCB across multiple non-stationary environments, even if $k$ is mis-specified.

Biometric authentication systems are crucial for security, but developing them involves various complexities, including privacy, security, and achieving high accuracy without directly storing pure biometric data in storage. We introduce an innovative image distortion technique that makes facial images unrecognizable to the eye but still identifiable by any custom embedding neural network model. Using the proposed approach, we test the reliability of biometric recognition networks by determining the maximum image distortion that does not change the predicted identity. Through experiments on MNIST and LFW datasets, we assess its effectiveness and compare it based on the traditional comparison metrics.

While the great capability of Transformers significantly boosts prediction accuracy, it could also yield overconfident predictions and require calibrated uncertainty estimation, which can be commonly tackled by Gaussian processes (GPs). Existing works apply GPs with symmetric kernels under variational inference to the attention kernel; however, omitting the fact that attention kernels are in essence asymmetric. Moreover, the complexity of deriving the GP posteriors remains high for large-scale data. In this work, we propose Kernel-Eigen Pair Sparse Variational Gaussian Processes (KEP-SVGP) for building uncertainty-aware self-attention where the asymmetry of attention kernels is tackled by Kernel SVD (KSVD) and a reduced complexity is acquired. Through KEP-SVGP, i) the SVGP pair induced by the two sets of singular vectors from KSVD w.r.t. the attention kernel fully characterizes the asymmetry; ii) using only a small set of adjoint eigenfunctions from KSVD, the derivation of SVGP posteriors can be based on the inversion of a diagonal matrix containing singular values, contributing to a reduction in time complexity; iii) an evidence lower bound is derived so that variational parameters can be optimized towards this objective. Experiments verify our excellent performances and efficiency on in-distribution, distribution-shift and out-of-distribution benchmarks.

Deep neural networks have exhibited remarkable performance in a variety of computer vision fields, especially in semantic segmentation tasks. Their success is often attributed to multi-level feature fusion, which enables them to understand both global and local information from an image. However, we found that multi-level features from parallel branches are on different scales. The scale disequilibrium is a universal and unwanted flaw that leads to detrimental gradient descent, thereby degrading performance in semantic segmentation. We discover that scale disequilibrium is caused by bilinear upsampling, which is supported by both theoretical and empirical evidence. Based on this observation, we propose injecting scale equalizers to achieve scale equilibrium across multi-level features after bilinear upsampling. Our proposed scale equalizers are easy to implement, applicable to any architecture, hyperparameter-free, implementable without requiring extra computational cost, and guarantee scale equilibrium for any dataset. Experiments showed that adopting scale equalizers consistently improved the mIoU index across various target datasets, including ADE20K, PASCAL VOC 2012, and Cityscapes, as well as various decoder choices, including UPerHead, PSPHead, ASPPHead, SepASPPHead, and FCNHead.

In the current era of vast data and transparent machine learning, it is essential for techniques to operate at a large scale while providing a clear mathematical comprehension of the internal workings of the method. Although there already exist interpretable semi-parametric regression methods for large-scale applications that take into account non-linearity in the data, the complexity of the models is still often limited. One of the main challenges is the absence of interactions in these models, which are left out for the sake of better interpretability but also due to impractical computational costs. To overcome this limitation, we propose a new approach using a factorization method to derive a highly scalable higher-order tensor product spline model. Our method allows for the incorporation of all (higher-order) interactions of non-linear feature effects while having computational costs proportional to a model without interactions. We further develop a meaningful penalization scheme and examine the induced optimization problem. We conclude by evaluating the predictive and estimation performance of our method.

Programming languages are essential tools for developers, and their evolution plays a crucial role in supporting the activities of developers. One instance of programming language evolution is the introduction of syntactic sugars, which are additional syntax elements that provide alternative, more readable code constructs. However, the process of designing and evolving a programming language has traditionally been guided by anecdotal experiences and intuition. Recent advances in tools and methodologies for mining open-source repositories have enabled developers to make data-driven software engineering decisions. In light of this, this paper proposes an approach for motivating data-driven programming evolution by applying frequent subgraph mining techniques to a large dataset of 166,827,154 open-source Java methods. The dataset is mined by generalizing Java control-flow graphs to capture broad programming language usages and instances of duplication. Frequent subgraphs are then extracted to identify potentially impactful opportunities for new syntactic sugars. Our diverse results demonstrate the benefits of the proposed technique by identifying new syntactic sugars involving a variety of programming constructs that could be implemented in Java, thus simplifying frequent code idioms. This approach can potentially provide valuable insights for Java language designers, and serve as a proof-of-concept for data-driven programming language design and evolution.

Common crowdsourcing systems average estimates of a latent quantity of interest provided by many crowdworkers to produce a group estimate. We develop a new approach -- predict-each-worker -- that leverages self-supervised learning and a novel aggregation scheme. This approach adapts weights assigned to crowdworkers based on estimates they provided for previous quantities. When skills vary across crowdworkers or their estimates correlate, the weighted sum offers a more accurate group estimate than the average. Existing algorithms such as expectation maximization can, at least in principle, produce similarly accurate group estimates. However, their computational requirements become onerous when complex models, such as neural networks, are required to express relationships among crowdworkers. Predict-each-worker accommodates such complexity as well as many other practical challenges. We analyze the efficacy of predict-each-worker through theoretical and computational studies. Among other things, we establish asymptotic optimality as the number of engagements per crowdworker grows.

Vast amount of data generated from networks of sensors, wearables, and the Internet of Things (IoT) devices underscores the need for advanced modeling techniques that leverage the spatio-temporal structure of decentralized data due to the need for edge computation and licensing (data access) issues. While federated learning (FL) has emerged as a framework for model training without requiring direct data sharing and exchange, effectively modeling the complex spatio-temporal dependencies to improve forecasting capabilities still remains an open problem. On the other hand, state-of-the-art spatio-temporal forecasting models assume unfettered access to the data, neglecting constraints on data sharing. To bridge this gap, we propose a federated spatio-temporal model -- Cross-Node Federated Graph Neural Network (CNFGNN) -- which explicitly encodes the underlying graph structure using graph neural network (GNN)-based architecture under the constraint of cross-node federated learning, which requires that data in a network of nodes is generated locally on each node and remains decentralized. CNFGNN operates by disentangling the temporal dynamics modeling on devices and spatial dynamics on the server, utilizing alternating optimization to reduce the communication cost, facilitating computations on the edge devices. Experiments on the traffic flow forecasting task show that CNFGNN achieves the best forecasting performance in both transductive and inductive learning settings with no extra computation cost on edge devices, while incurring modest communication cost.