Abstract--This article focuses on training work carried out in artificial intelligence (AI) at the National Center for Supercomputing Applications (NCSA) at the University of Illinois Urbana-Champaign via a research experience for undergraduates (REU) program named FoDOMMaT. It also describes why we are interested in AI, and concludes by discussing what we've learned from running this program and its predecessor over six years. The National Research is an important part of the university's Center for Supercomputing Applications (NCSA) at the work: "At Illinois, our focus on research shapes our University of Illinois Urbana-Champaign is such an identity, permeates our classrooms and fuels our outreach. As a public, land-grant university, security, etc.) have been brought together for over we have the responsibility to create new knowledge 35 years to work on asking and solving some of the and new ideas and translate these into better ways of world's most challenging research questions. This is a preprint; Please cite the final paper: D. S. Most of NCSA's resources are research grants for specific Bottom-up successes can lead to changes Machine Learning Models and Tools. V. Kindratenko is in strategy, while strategic investments can support PI, D. S.

Material extrusion is one of the most commonly used approaches within the additive manufacturing processes available. Despite its popularity and related technical advancements, process reliability and quality assurance remain only partially solved. In particular, the surface roughness caused by this process is a key concern. To solve this constraint, experimental plans have been exploited to optimize surface roughness in recent years. However, the latter empirical trial and error process is extremely time- and resource-consuming. Thus, this study aims to avoid using large experimental programs to optimize surface roughness in material extrusion. Methodology. This research provides an in-depth analysis of the effect of several printing parameters: layer height, printing temperature, printing speed and wall thickness. The proposed data-driven predictive modeling approach takes advantage of Machine Learning models to automatically predict surface roughness based on the data gathered from the literature and the experimental data generated for testing. Findings. Using 10-fold cross-validation of data gathered from the literature, the proposed Machine Learning solution attains a 0.93 correlation with a mean absolute percentage error of 13 %. When testing with our own data, the correlation diminishes to 0.79 and the mean absolute percentage error reduces to 8 %. Thus, the solution for predicting surface roughness in extrusion-based printing offers competitive results regarding the variability of the analyzed factors. Originality. As available manufacturing data continue to increase on a daily basis, the ability to learn from these large volumes of data is critical in future manufacturing and science. Specifically, the power of Machine Learning helps model surface roughness with limited experimental tests.

Streaming feature selection techniques have become essential in processing real-time data streams, as they facilitate the identification of the most relevant attributes from continuously updating information. Despite their performance, current algorithms to streaming feature selection frequently fall short in managing biases and avoiding discrimination that could be perpetuated by sensitive attributes, potentially leading to unfair outcomes in the resulting models. To address this issue, we propose FairSFS, a novel algorithm for Fair Streaming Feature Selection, to uphold fairness in the feature selection process without compromising the ability to handle data in an online manner. FairSFS adapts to incoming feature vectors by dynamically adjusting the feature set and discerns the correlations between classification attributes and sensitive attributes from this revised set, thereby forestalling the propagation of sensitive data. Empirical evaluations show that FairSFS not only maintains accuracy that is on par with leading streaming feature selection methods and existing fair feature techniques but also significantly improves fairness metrics.

Privacy-preserving synthetic data has been increasingly adopted to share data within and across organizations while reducing privacy risks. The intuition is to train a generative model on the real data, draw samples from the model, and create new (synthetic) data points. As the original data may contain sensitive and/or personal information, synthetic data can be vulnerable to membership/property inference, reconstruction attacks, etc. [6, 13, 25, 29, 30, 57]. Thus, models should be trained to satisfy robust definitions like Differential Privacy (DP) [19, 20], which bounds the privacy leakage from the synthetic data. Combining generative models with DP has been advocated for or deployed by government agencies [2, 31, 46, 62], regulatory bodies [60, 61], and non-profit organizations [48, 63].

Graph clustering, a fundamental and challenging task in graph mining, aims to classify nodes in a graph into several disjoint clusters. In recent years, graph contrastive learning (GCL) has emerged as a dominant line of research in graph clustering and advances the new state-of-the-art. However, GCL-based methods heavily rely on graph augmentations and contrastive schemes, which may potentially introduce challenges such as semantic drift and scalability issues. Another promising line of research involves the adoption of modularity maximization, a popular and effective measure for community detection, as the guiding principle for clustering tasks. Despite the recent progress, the underlying mechanism of modularity maximization is still not well understood. In this work, we dig into the hidden success of modularity maximization for graph clustering. Our analysis reveals the strong connections between modularity maximization and graph contrastive learning, where positive and negative examples are naturally defined by modularity. In light of our results, we propose a community-aware graph clustering framework, coined MAGI, which leverages modularity maximization as a contrastive pretext task to effectively uncover the underlying information of communities in graphs, while avoiding the problem of semantic drift. Extensive experiments on multiple graph datasets verify the effectiveness of MAGI in terms of scalability and clustering performance compared to state-of-the-art graph clustering methods. Notably, MAGI easily scales a sufficiently large graph with 100M nodes while outperforming strong baselines.

The increase of legislative concerns towards the usage of Artificial Intelligence (AI) has recently led to a series of regulations striving for a more transparent, trustworthy and accountable AI. Along with these proposals, the field of Explainable AI (XAI) has seen a rapid growth but the usage of its techniques has at times led to unexpected results. The robustness of the approaches is, in fact, a key property often overlooked: it is necessary to evaluate the stability of an explanation (to random and adversarial perturbations) to ensure that the results are trustable. To this end, we propose a test to evaluate the robustness to non-adversarial perturbations and an ensemble approach to analyse more in depth the robustness of XAI methods applied to neural networks and tabular datasets. We will show how leveraging manifold hypothesis and ensemble approaches can be beneficial to an in-depth analysis of the robustness.

Expander decompositions of graphs have significantly advanced the understanding of many classical graph problems and led to numerous fundamental theoretical results. However, their adoption in practice has been hindered due to their inherent intricacies and large hidden factors in their asymptotic running times. Here, we introduce the first practically efficient algorithm for computing expander decompositions and their hierarchies and demonstrate its effectiveness and utility by incorporating it as the core component in a novel solver for the normalized cut graph clustering objective. Our extensive experiments on a variety of large graphs show that our expander-based algorithm outperforms state-of-the-art solvers for normalized cut with respect to solution quality by a large margin on a variety of graph classes such as citation, e-mail, and social networks or web graphs while remaining competitive in running time.

Federated learning (FL) systems enable multiple clients to train a machine learning model iteratively through synchronously exchanging the intermediate model weights with a single server. The scalability of such FL systems can be limited by two factors: server idle time due to synchronous communication and the risk of a single server becoming the bottleneck. In this paper, we propose a new FL architecture, to our knowledge, the first multi-server FL system that is entirely asynchronous, and therefore addresses these two limitations simultaneously. Our solution keeps both servers and clients continuously active. As in previous multi-server methods, clients interact solely with their nearest server, ensuring efficient update integration into the model. Differently, however, servers also periodically update each other asynchronously, and never postpone interactions with clients. We compare our solution to three representative baselines - FedAvg, FedAsync and HierFAVG - on the MNIST and CIFAR-10 image classification datasets and on the WikiText-2 language modeling dataset. Our solution converges to similar or higher accuracy levels than previous baselines and requires 61% less time to do so in geo-distributed settings.

Subsampling is commonly used to mitigate costs associated with data acquisition, such as time or energy requirements, motivating the development of algorithms for estimating the fully-sampled signal of interest $x$ from partially observed measurements $y$. In maximum-entropy sampling, one selects measurement locations that are expected to have the highest entropy, so as to minimize uncertainty about $x$. This approach relies on an accurate model of the posterior distribution over future measurements, given the measurements observed so far. Recently, diffusion models have been shown to produce high-quality posterior samples of high-dimensional signals using guided diffusion. In this work, we propose Active Diffusion Subsampling (ADS), a method for performing active subsampling using guided diffusion in which the model tracks a distribution of beliefs over the true state of $x$ throughout the reverse diffusion process, progressively decreasing its uncertainty by choosing to acquire measurements with maximum expected entropy, and ultimately generating the posterior distribution $p(x | y)$. ADS can be applied using pre-trained diffusion models for any subsampling rate, and does not require task-specific retraining - just the specification of a measurement model. Furthermore, the maximum entropy sampling policy employed by ADS is interpretable, enhancing transparency relative to existing methods using black-box policies. Experimentally, we show that ADS outperforms fixed sampling strategies, and study an application of ADS in Magnetic Resonance Imaging acceleration using the fastMRI dataset, finding that ADS performs competitively with supervised methods. Code available at https://active-diffusion-subsampling.github.io/.

Extracting time-varying latent variables from computational cognitive models is a key step in model-based neural analysis, which aims to understand the neural correlates of cognitive processes. However, existing methods only allow researchers to infer latent variables that explain subjects' behavior in a relatively small class of cognitive models. For example, a broad class of relevant cognitive models with analytically intractable likelihood is currently out of reach from standard techniques, based on Maximum a Posteriori parameter estimation. Here, we present an approach that extends neural Bayes estimation to learn a direct mapping between experimental data and the targeted latent variable space using recurrent neural networks and simulated datasets. We show that our approach achieves competitive performance in inferring latent variable sequences in both tractable and intractable models. Furthermore, the approach is generalizable across different computational models and is adaptable for both continuous and discrete latent spaces. We then demonstrate its applicability in real world datasets. Our work underscores that combining recurrent neural networks and simulation-based inference to identify latent variable sequences can enable researchers to access a wider class of cognitive models for model-based neural analyses, and thus test a broader set of theories.