Mechanistic microstructure-informed constitutive models for the mechanical response of polycrystals are a cornerstone of computational materials science. However, as these models become increasingly more complex - often involving coupled differential equations describing the effect of specific deformation modes - their associated computational costs can become prohibitive, particularly in optimization or uncertainty quantification tasks that require numerous model evaluations. To address this challenge, surrogate constitutive models that balance accuracy and computational efficiency are highly desirable. Data-driven surrogate models, that learn the constitutive relation directly from data, have emerged as a promising solution. In this work, we develop two local surrogate models for the viscoplastic response of a steel: a piecewise response surface method and a mixture of experts model. These surrogates are designed to adapt to complex material behavior, which may vary with material parameters or operating conditions. The surrogate constitutive models are applied to creep simulations of HT-9 steel, an alloy of considerable interest to the nuclear energy sector due to its high tolerance to radiation damage, using training data generated from viscoplastic self-consistent (VPSC) simulations. We define a set of test metrics to numerically assess the accuracy of our surrogate models for predicting viscoplastic material behavior, and show that the mixture of experts model outperforms the piecewise response surface method in terms of accuracy.

West Nile virus is a significant, and growing, public health issue in the United States. With no human vaccine, mosquito control programs rely on accurate forecasting to determine when and where WNV will emerge. Recently, spatial Graph neural networks (GNNs) were shown to be a powerful tool for WNV forecasting, significantly improving over traditional methods. Building on this work, we introduce a new GNN variant that linearly connects graph attention layers, allowing us to train much larger models than previously used for WNV forecasting. This architecture specializes general densely connected GNNs so that the model focuses more heavily on local information to prevent over smoothing. To support training large GNNs we compiled a massive new dataset of weather data, land use information, and mosquito trap results across Illinois. Experiments show that our approach significantly outperforms both GNN and classical baselines in both out-of-sample and out-of-graph WNV prediction skill across a variety of scenarios and over all prediction horizons.

We introduce a novel framework for clustering a collection of tall matrices based on their column spaces, a problem we term Subspace Clustering of Subspaces (SCoS). Unlike traditional subspace clustering methods that assume vectorized data, our formulation directly models each data sample as a matrix and clusters them according to their underlying subspaces. We establish conceptual links to Subspace Clustering and Generalized Canonical Correlation Analysis (GCCA), and clarify key differences that arise in this more general setting. Our approach is based on a Block Term Decomposition (BTD) of a third-order tensor constructed from the input matrices, enabling joint estimation of cluster memberships and partially shared subspaces. We provide the first identifiability results for this formulation and propose scalable optimization algorithms tailored to large datasets. Experiments on real-world hyperspectral imaging datasets demonstrate that our method achieves superior clustering accuracy and robustness, especially under high noise and interference, compared to existing subspace clustering techniques. These results highlight the potential of the proposed framework in challenging high-dimensional applications where structure exists beyond individual data vectors.

Graph alignment, the problem of identifying corresponding nodes across multiple graphs, is fundamental to numerous applications. Most existing unsupervised methods embed node features into latent representations to enable cross-graph comparison without ground-truth correspondences. However, these methods suffer from two critical limitations: the degradation of node distinctiveness due to oversmoothing in GNN-based embeddings, and the misalignment of latent spaces across graphs caused by structural noise, feature heterogeneity, and training instability, ultimately leading to unreliable node correspondences. We propose a novel graph alignment framework that simultaneously enhances node distinctiveness and enforces geometric consistency across latent spaces. Our approach introduces a dual-pass encoder that combines low-pass and high-pass spectral filters to generate embeddings that are both structure-aware and highly discriminative. To address latent space misalignment, we incorporate a geometry-aware functional map module that learns bijective and isometric transformations between graph embeddings, ensuring consistent geometric relationships across different representations. Extensive experiments on graph benchmarks demonstrate that our method consistently outperforms existing unsupervised alignment baselines, exhibiting superior robustness to structural inconsistencies and challenging alignment scenarios. Additionally, comprehensive evaluation on vision-language benchmarks using diverse pretrained models shows that our framework effectively generalizes beyond graph domains, enabling unsupervised alignment of vision and language representations.

Machine learning (ML) is often viewed as a powerful data analysis tool that is easy to learn because of its black-box nature. Yet this very nature also makes it difficult to quantify confidence in predictions extracted from ML models, and more fundamentally, to understand how such models are mathematical abstractions of training data. The goal of this paper is to unravel these issues and their connections to uncertainty quantification (UQ) by pursuing a line of reasoning motivated by diagnostics. In such settings, prevalence - i.e. the fraction of elements in class - is often of inherent interest. Here we analyze the many interpretations of prevalence to derive a level-set theory of classification, which shows that certain types of self-consistent ML models are equivalent to class-conditional probability distributions. We begin by studying the properties of binary Bayes optimal classifiers, recognizing that their boundary sets can be reinterpreted as level-sets of pairwise density ratios. By parameterizing Bayes classifiers in terms of the prevalence, we then show that they satisfy important monotonicity and class-switching properties that can be used to deduce the density ratios without direct access to the boundary sets. Moreover, this information is sufficient for tasks such as constructing the multiclass Bayes-optimal classifier and estimating inherent uncertainty in the class assignments. In the multiclass case, we use these results to deduce normalization and self-consistency conditions, the latter being equivalent to the law of total probability for classifiers. We also show that these are necessary conditions for arbitrary ML models to have valid probabilistic interpretations. Throughout we demonstrate how this analysis informs the broader task of UQ for ML via an uncertainty propagation framework.

Current unlearning methods for LLMs optimize on the private information they seek to remove by incorporating it into their fine-tuning data. We argue this not only risks reinforcing exposure to sensitive data, it also fundamentally contradicts the principle of minimizing its use. As a remedy, we propose a novel unlearning method-Partial Model Collapse (PMC), which does not require unlearning targets in the unlearning objective. Our approach is inspired by recent observations that training generative models on their own generations leads to distribution collapse, effectively removing information from model outputs. Our central insight is that model collapse can be leveraged for machine unlearning by deliberately triggering it for data we aim to remove. We theoretically analyze that our approach converges to the desired outcome, i.e. the model unlearns the data targeted for removal. We empirically demonstrate that PMC overcomes three key limitations of existing unlearning methods that explicitly optimize on unlearning targets, and more effectively removes private information from model outputs while preserving general model utility. Overall, our contributions represent an important step toward more comprehensive unlearning that aligns with real-world privacy constraints. Code available at https://www.cs.cit.tum.de/daml/partial-model-collapse/.

Iterative heuristics are widely recognized as state-of-the-art for Vehicle Routing Problems (VRPs). In this work, we exploit a critical observation: a large portion of the solution remains stable, i.e., unchanged across search iterations, causing redundant computations, especially for large-scale VRPs with long subtours. To address this, we pioneer the formal study of the First-Segment-Then-Aggregate (FSTA) decomposition technique to accelerate iterative solvers. FSTA preserves stable solution segments during the search, aggregates nodes within each segment into fixed hypernodes, and focuses the search only on unstable portions. Yet, a key challenge lies in identifying which segments should be aggregated. To this end, we introduce Learning-to-Segment (L2Seg), a novel neural framework to intelligently differentiate potentially stable and unstable portions for FSTA decomposition. We present three L2Seg variants: non-autoregressive (globally comprehensive but locally indiscriminate), autoregressive (locally refined but globally deficient), and their synergy. Empirical results on CVRP and VRPTW show that L2Seg accelerates state-of-the-art solvers by 2x to 7x. We further provide in-depth analysis showing why synergy achieves the best performance. Notably, L2Seg is compatible with traditional, learning-based, and hybrid solvers, while supporting various VRPs.

Deep learning for human sensing on edge systems presents significant potential for smart applications. However, its training and development are hindered by the limited availability of sensor data and resource constraints of edge systems. While transferring pre-trained models to different sensing applications is promising, existing methods often require extensive sensor data and computational resources, resulting in high costs and poor adaptability in practice. In this paper, we propose XTransfer, a first-of-its-kind method enabling modality-agnostic, few-shot model transfer with resource-efficient design. XTransfer flexibly uses single or multiple pre-trained models and transfers knowledge across different modalities by (i) model repairing that safely mitigates modality shift by adapting pre-trained layers with only few sensor data, and (ii) layer recombining that efficiently searches and recombines layers of interest from source models in a layer-wise manner to create compact models. We benchmark various baselines across diverse human sensing datasets spanning different modalities. Comprehensive results demonstrate that XTransfer achieves state-of-the-art performance while significantly reducing the costs of sensor data collection, model training, and edge deployment.

Transfer attacks optimize on a surrogate and deploy to a black-box target. While iterative optimization attacks in this paradigm are limited by their per-input cost limits efficiency and scalability due to multistep gradient updates for each input, generative attacks alleviate these by producing adversarial examples in a single forward pass at test time. However, current generative attacks still adhere to optimizing surrogate losses (e.g., feature divergence) and overlook the generator's internal dynamics, underexploring how the generator's internal representations shape transferable perturbations. To address this, we enforce semantic consistency by aligning the early generator's intermediate features to an EMA teacher, stabilizing object-aligned representations and improving black-box transfer without inference-time overhead. To ground the mechanism, we quantify semantic stability as the standard deviation of foreground IoU between cluster-derived activation masks and foreground masks across generator blocks, and observe reduced semantic drift under our method. For more reliable evaluation, we also introduce Accidental Correction Rate (ACR) to separate inadvertent corrections from intended misclassifications, complementing the inherent blind spots in traditional Attack Success Rate (ASR), Fooling Rate (FR), and Accuracy metrics. Across architectures, domains, and tasks, our approach can be seamlessly integrated into existing generative attacks with consistent improvements in black-box transfer, while maintaining test-time efficiency.

Designing metal-organic frameworks (MOFs) with novel chemistries is a longstanding challenge due to their large combinatorial space and complex 3D arrangements of the building blocks. While recent deep generative models have enabled scalable MOF generation, they assume (1) a fixed set of building blocks and (2) known local 3D coordinates of building blocks. However, this limits their ability to (1) design novel MOFs and (2) generate the structure using novel building blocks. We propose a two-stage MOF generation framework that overcomes these limitations by modeling both chemical and geometric degrees of freedom. First, we train an SMILES-based autoregressive model to generate metal and organic building blocks, paired with a cheminformatics toolkit for 3D structure initialization. Second, we introduce a flow matching model that predicts translations, rotations, and torsional angles to assemble the blocks into valid 3D frameworks. Our experiments demonstrate improved reconstruction accuracy, the generation of valid, novel, and unique MOFs, and the ability to create novel building blocks. Our code is available at https://github.com/nayoung10/MOFFlow-2.