Calibration of predicted probabilities is critical for reliable machine learning, yet it is poorly understood how standard training procedures yield well-calibrated models. This work provides the first theoretical proof that canonical $L_{2}$-regularized empirical risk minimization directly controls the smooth calibration error (smCE) without post-hoc correction or specialized calibration-promoting regularizer. We establish finite-sample generalization bounds for smCE based on optimization error, regularization strength, and the Rademacher complexity. We then instantiate this theory for models in reproducing kernel Hilbert spaces, deriving concrete guarantees for kernel ridge and logistic regression. Our experiments confirm these specific guarantees, demonstrating that $L_{2}$-regularized ERM can provide a well-calibrated model without boosting or post-hoc recalibration. The source code to reproduce all experiments is available at https://github.com/msfuji0211/erm_calibration.

Abstract--Accurate and up-to-date geospatial information is crucial for enhancing the safety and autonomy of Inland Waterway Transport (IWT). These challenges lead to significant localization drift and produce point cloud maps lacking the semantic richness required for autonomous decision-making. This paper introduces a comprehensive LiDAR odometry and Mapping framework for inland waterway navigation (Inland-LOAM). We present an improved feature extraction method adapted to unique waterway geometries, combined with a joint optimization that incorporates the water surface as a global planar constraint to mitigate drift. We also propose an innovative pipeline that transforms dense 3D point cloud outputs into structured 2D semantic maps. By constructing semantic voxel grids and performing geometric analyses (roughness, planarity, and slope), our system classifies the environment into meaningful structural categories and supports real-time computation of critical parameters like vertical bridge clearances. An automated module then efficiently extracts shoreline boundaries, exporting them into a lightweight, IENC-compatible format. Extensive evaluations on a diverse, real-world dataset demonstrate that Inland-LOAM achieves superior localization accuracy over state-of-the-art methods. The generated maps and shorelines align with real-world conditions, providing reliable information to enhance navigational situational awareness. Both the dataset and the algorithm are publicly available to support future research. IWT constitutes an essential component of Europe's freight infrastructure, spanning a network exceeding 41,000 km, interlinking major cities and industrial hubs across 13 interconnected Member States [1]. As efforts increase to shift freight from congested road and rail networks, the importance of accurate geospatial information and detailed environmental models for managing and navigating these waterways grows [2]. Zhongbi Luo, Peter Slaets, Jan Swevers and Herman Bruyninckx are with the Division of Robotics, Automation and Mechatronics in the Department of Mechanical Engineering, KU Leuven, 3001 Leu-ven, Belgium (e-mail: zhongbi.luo@kuleuven.be;

Structural biology has long been dominated by the one sequence, one structure, one function paradigm, yet many critical biological processes--from enzyme catalysis to membrane transport--depend on proteins that adopt multiple conformational states. Existing multi-state design approaches rely on post-hoc aggregation of single-state predictions, achieving poor experimental success rates compared to single-state design. We introduce DynamicMPNN, an inverse folding model explicitly trained to generate sequences compatible with multiple conformations through joint learning across conformational ensembles. Trained on 46,033 conformational pairs covering 75% of CA TH superfamilies and evaluated using Alphafold 3, DynamicMPNN outperforms ProteinMPNN by up to 25% on decoy-normalized RMSD and by 12% on sequence recovery across our challenging multi-state protein benchmark. A commonly derived assumption from Anfinsen's experiment is that proteins adopt only one native 3D structure, leading to the "one sequence, one structure, one function" canon. This view has been indirectly reinforced by the predominant use of X-Ray crystallography in experimental protein structure determination, which requires that proteins form a homogenous, diffractible crystal to be characterised (Dishman & V olkman, 2018).

Pretrained molecular encoders have become indispensable in computational chemistry for tasks such as property prediction and molecular generation. However, the standard practice of relying solely on final-layer embeddings for downstream tasks may discard valuable information. In this work, we first analyze the information flow in five diverse molecular encoders and find that intermediate layers retain more general-purpose features, whereas the final-layer specializes and compresses information. We then perform an empirical layer-wise evaluation across 22 property prediction tasks. We find that using frozen embeddings from optimal intermediate layers improves downstream performance by an average of 5.4%, up to 28.6%, compared to the final-layer. Furthermore, finetuning encoders truncated at intermediate depths achieves even greater average improvements of 8.5%, with increases as high as 40.8%, obtaining new state-of-the-art results on several benchmarks. These findings highlight the importance of exploring the full representational depth of molecular encoders to achieve substantial performance improvements and computational efficiency. The code will be made publicly available.

Federated Learning (FL) enables privacy-preserving collaborative model training, but its effectiveness is often limited by client data heterogeneity. We introduce a client-selection algorithm that (i) dynamically forms nonoverlapping coalitions of clients based on asymptotic agreement and (ii) selects one representative from each coalition to minimize the variance of model updates. Our approach is inspired by social-network modeling, leveraging homophily-based proximity matrices for spectral clustering and techniques for identifying the most informative individuals to estimate a group's aggregate opinion. We provide theoretical convergence guarantees for the algorithm under mild, standard FL assumptions. Finally, we validate our approach by benchmarking it against three strong heterogeneity-aware baselines; the results show higher accuracy and faster convergence, indicating that the framework is both theoretically grounded and effective in practice.

This paper presents research findings on handling faulty measurements (i.e., outliers) of global navigation satellite systems (GNSS) for vehicle localization under adverse signal conditions in field applications, where raw GNSS data are frequently corrupted due to environmental interference such as multipath, signal blockage, or non-line-of-sight conditions. In this context, we investigate three strategies applied specifically to GNSS pseudorange observations: robust statistics for error mitigation, machine learning for faulty measurement prediction, and Bayesian inference for noise distribution approximation. Since previous studies have provided limited insight into the theoretical foundations and practical evaluations of these three methodologies within a unified problem statement (i.e., state estimation using ranging sensors), we conduct extensive experiments using real-world sensor data collected in diverse urban environments. Our goal is to examine both established techniques and newly proposed methods, thereby advancing the understanding of how to handle faulty range measurements, such as GNSS, for robust, long-term vehicle localization. In addition to presenting successful results, this work highlights critical observations and open questions to motivate future research in robust state estimation.

Forecasting urban phenomena such as housing prices and public health indicators requires the effective integration of various geospatial data. Current methods primarily utilize task-specific models, while recent foundation models for spatial representations often support only limited modalities and lack multimodal fusion capabilities. To overcome these challenges, we present UrbanFusion, a Geo-Foundation Model (GeoFM) that features Stochastic Multimodal Fusion (SMF). The framework employs modality-specific encoders to process different types of inputs, including street view imagery, remote sensing data, cartographic maps, and points of interest (POIs) data. These multimodal inputs are integrated via a Transformer-based fusion module that learns unified representations. An extensive evaluation across 41 tasks in 56 cities worldwide demonstrates UrbanFusion's strong generalization and predictive performance compared to state-of-the-art GeoAI models. Specifically, it 1) outperforms prior foundation models on location-encoding, 2) allows multimodal input during inference, and 3) generalizes well to regions unseen during training. UrbanFusion can flexibly utilize any subset of available modalities for a given location during both pretraining and inference, enabling broad applicability across diverse data availability scenarios. All source code is available at https://github.com/DominikM198/UrbanFusion.

Machine learning solvers for partial differential equations (PDEs) have attracted growing interest. However, most existing approaches, such as neural network solvers, rely on stochastic training, which is inefficient and typically requires a great many training epochs. Gaussian process (GP)/kernel-based solvers, while mathematical principled, suffer from scalability issues when handling large numbers of collocation points often needed for challenging or higher-dimensional PDEs. To overcome these limitations, we propose TGPS, a tensor-GP-based solver that models factor functions along each input dimension using one-dimensional GPs and combines them via tensor decomposition to approximate the full solution. This design reduces the task to learning a collection of one-dimensional GPs, substantially lowering computational complexity, and enabling scalability to massive collocation sets. For efficient nonlinear PDE solving, we use a partial freezing strategy and Newton's method to linerize the nonlinear terms. We then develop an alternating least squares (ALS) approach that admits closed-form updates, thereby substantially enhancing the training efficiency. We establish theoretical guarantees on the expressivity of our model, together with convergence proof and error analysis under standard regularity assumptions. Experiments on several benchmark PDEs demonstrate that our method achieves superior accuracy and efficiency compared to existing approaches.

Vision graph neural networks (ViG) have demonstrated promise in vision tasks as a competitive alternative to conventional convolutional neural nets (CNN) and transformers (ViTs); however, common graph construction methods, such as k-nearest neighbor (KNN), can be expensive on larger images. While methods such as Sparse Vision Graph Attention (SVGA) have shown promise, SVGA's fixed step scale can lead to over-squashing and missing multiple connections to gain the same information that could be gained from a long-range link. Through this observation, we propose a new graph construction method, Logarithmic Scalable Graph Construction (LSGC) to enhance performance by limiting the number of long-range links. To this end, we propose LogViG, a novel hybrid CNN-GNN model that utilizes LSGC. Furthermore, inspired by the successes of multi-scale and high-resolution architectures, we introduce and apply a high-resolution branch and fuse features between our high-resolution and low-resolution branches for a multi-scale high-resolution Vision GNN network. Extensive experiments show that LogViG beats existing ViG, CNN, and ViT architectures in terms of accuracy, GMACs, and parameters on image classification and semantic segmentation tasks. Our smallest model, Ti-LogViG, achieves an average top-1 accuracy on ImageNet-1K of 79.9% with a standard deviation of 0.2%, 1.7% higher average accuracy than Vision GNN with a 24.3% reduction in parameters and 35.3% reduction in GMACs. Our work shows that leveraging long-range links in graph construction for ViGs through our proposed LSGC can exceed the performance of current state-of-the-art ViGs. Code is available at https://github.com/mmunir127/LogViG-Official.

Diagonal preconditioners are computationally feasible approximate to second-order optimizers, which have shown significant promise in accelerating training of deep learning models. Two predominant approaches are based on Adam and Gauss-Newton (GN) methods: the former leverages statistics of current gradients and is the de-factor optimizers for neural networks, and the latter uses the diagonal elements of the Gauss-Newton matrix and underpins some of the recent diagonal optimizers such as Sophia. In this work, we compare these two diagonal preconditioning methods through the lens of two key factors: the choice of basis in the preconditioner, and the impact of gradient noise from mini-batching. To gain insights, we analyze these optimizers on quadratic objectives and logistic regression under all four quadrants. We show that regardless of the basis, there exist instances where Adam outperforms both GN$^{-1}$ and GN$^{-1/2}$ in full-batch settings. Conversely, in the stochastic regime, Adam behaves similarly to GN$^{-1/2}$ for linear regression under a Gaussian data assumption. These theoretical results are supported by empirical studies on both convex and non-convex objectives.