Domain Adaptive Unfolded Graph Neural Networks

Over the last decade, graph neural networks (GNNs) have made significant progress in numerous graph machine learning tasks. In real-world applications, where domain shifts occur and labels are often unavailable for a new target domain, graph domain adaptation (GDA) approaches have been proposed to facilitate knowledge transfer from the source domain to the target domain. Previous efforts in tackling distribution shifts across domains have mainly focused on aligning the node embedding distributions generated by the GNNs in the source and target domains. However, as the core part of GDA approaches, the impact of the underlying GNN architecture has received limited attention. In this work, we explore this orthogonal direction, i.e., how to facilitate GDA with architectural enhancement. In particular, we consider a class of GNNs that are designed explicitly based on optimization problems, namely unfolded GNNs (UGNNs), whose training process can be represented as bi-level optimization. Empirical and theoretical analyses demonstrate that when transferring from the source domain to the target domain, the lower-level objective value generated by the UGNNs significantly increases, resulting in an increase in the upper-level objective as well. Motivated by this observation, we propose a simple yet effective strategy called cascaded propagation (CP), which is guaranteed to decrease the lower-level objective value. The CP strategy is widely applicable to general UGNNs, and we evaluate its efficacy with three representative UGNN architectures. Extensive experiments on five real-world datasets demonstrate that the UGNNs integrated with CP outperform state-of-the-art GDA baselines.

Recall and Refine: A Simple but Effective Source-free Open-set Domain Adaptation Framework

Open-set Domain Adaptation (OSDA) aims to adapt a model from a labeled source domain to an unlabeled target domain, where novel classes - also referred to as target-private unknown classes - are present. Source-free Open-set Domain Adaptation (SF-OSDA) methods address OSDA without accessing labeled source data, making them particularly relevant under privacy constraints. However, SF-OSDA presents significant challenges due to distribution shifts and the introduction of novel classes. Existing SF-OSDA methods typically rely on thresholding the prediction entropy of a sample to identify it as either a known or unknown class but fail to explicitly learn discriminative features for the target-private unknown classes. We propose Recall and Refine (RRDA), a novel SF-OSDA framework designed to address these limitations by explicitly learning features for target-private unknown classes. RRDA employs a two-step process. First, we enhance the model's capacity to recognize unknown classes by training a target classifier with an additional decision boundary, guided by synthetic samples generated from target domain features. This enables the classifier to effectively separate known and unknown classes. In the second step, we adapt the entire model to the target domain, addressing both domain shifts and improving generalization to unknown classes. Any off-the-shelf source-free domain adaptation method (e.g., SHOT, AaD) can be seamlessly integrated into our framework at this stage. Extensive experiments on three benchmark datasets demonstrate that RRDA significantly outperforms existing SF-OSDA and OSDA methods.

Physics meets Topology: Physics-informed topological neural networks for learning rigid body dynamics

Rigid body interactions are fundamental to numerous scientific disciplines, but remain challenging to simulate due to their abrupt nonlinear nature and sensitivity to complex, often unknown environmental factors. These challenges call for adaptable learning-based methods capable of capturing complex interactions beyond explicit physical models and simulations. While graph neural networks can handle simple scenarios, they struggle with complex scenes and long-term predictions. We introduce a novel framework for modeling rigid body dynamics and learning collision interactions, addressing key limitations of existing graph-based methods. Our approach extends the traditional representation of meshes by incorporating higher-order topology complexes, offering a physically consistent representation. Additionally, we propose a physics-informed message-passing neural architecture, embedding physical laws directly in the model. Our method demonstrates superior accuracy, even during long rollouts, and exhibits strong generalization to unseen scenarios. Importantly, this work addresses the challenge of multi-entity dynamic interactions, with applications spanning diverse scientific and engineering domains.

Efficient Unsupervised Domain Adaptation Regression for Spatial-Temporal Air Quality Sensor Fusion

The deployment of affordable Internet of Things (IoT) sensors for air pollution monitoring has increased in recent years due to their scalability and cost-effectiveness. However, accurately calibrating these sensors in uncontrolled environments remains a significant challenge. While expensive reference sensors can provide accurate ground truth data, they are often deployed on a limited scale due to high costs, leading to a scarcity of labeled data. In diverse urban environments, data distributions constantly shift due to varying factors such as traffic patterns, industrial activities, and weather conditions, which impact sensor readings. Consequently, traditional machine learning models -- despite their increasing deployment for environmental sensor calibration -- often struggle to provide reliable pollutant measurements across different locations due to domain shifts. To address these challenges, we propose a novel unsupervised domain adaptation (UDA) method specifically tailored for regression tasks on graph-structured data. Our approach leverages Graph Neural Networks (GNNs) to model the relationships between sensors. To effectively capture critical spatial-temporal interactions, we incorporate spatial-temporal graph neural networks (STGNNs), which extend GNNs by incorporating temporal dynamics. To handle the resulting larger embeddings, we propose a domain adaptation method using a closed-form solution inspired by the Tikhonov-regularized least-squares problem. This method leverages Cholesky decomposition and power iteration to align the subspaces between source and target domains. By aligning these subspaces, our approach allows low-cost IoT sensors to learn calibration parameters from expensive reference sensors. This facilitates reliable pollutant measurements in new locations without the need for additional costly equipment.

Exploiting Semantic Scene Reconstruction for Estimating Building Envelope Characteristics

Achieving the EU's climate neutrality goal requires retrofitting existing buildings to reduce energy use and emissions. A critical step in this process is the precise assessment of geometric building envelope characteristics to inform retrofitting decisions. Previous methods for estimating building characteristics, such as window-to-wall ratio, building footprint area, and the location of architectural elements, have primarily relied on applying deep-learning-based detection or segmentation techniques on 2D images. However, these approaches tend to focus on planar facade properties, limiting their accuracy and comprehensiveness when analyzing complete building envelopes in 3D. While neural scene representations have shown exceptional performance in indoor scene reconstruction, they remain under-explored for external building envelope analysis. This work addresses this gap by leveraging cutting-edge neural surface reconstruction techniques based on signed distance function (SDF) representations for 3D building analysis. We propose BuildNet3D, a novel framework to estimate geometric building characteristics from 2D image inputs. By integrating SDF-based representation with semantic modality, BuildNet3D recovers fine-grained 3D geometry and semantics of building envelopes, which are then used to automatically extract building characteristics. Our framework is evaluated on a range of complex building structures, demonstrating high accuracy and generalizability in estimating window-to-wall ratio and building footprint. The results underscore the effectiveness of BuildNet3D for practical applications in building analysis and retrofitting.

Classifier-Free Diffusion-Based Weakly-Supervised Approach for Health Indicator Derivation in Rotating Machines: Advancing Early Fault Detection and Condition Monitoring

Deriving health indicators of rotating machines is crucial for their maintenance. However, this process is challenging for the prevalent adopted intelligent methods since they may take the whole data distributions, not only introducing noise interference but also lacking the explainability. To address these issues, we propose a diffusion-based weakly-supervised approach for deriving health indicators of rotating machines, enabling early fault detection and continuous monitoring of condition evolution. This approach relies on a classifier-free diffusion model trained using healthy samples and a few anomalies. This model generates healthy samples. and by comparing the differences between the original samples and the generated ones in the envelope spectrum, we construct an anomaly map that clearly identifies faults. Health indicators are then derived, which can explain the fault types and mitigate noise interference. Comparative studies on two cases demonstrate that the proposed method offers superior health monitoring effectiveness and robustness compared to baseline models.

Algorithm-Informed Graph Neural Networks for Leakage Detection and Localization in Water Distribution Networks

Detecting and localizing leakages is a significant challenge for the efficient and sustainable management of water distribution networks (WDN). Leveraging the inherent graph structure of WDNs, recent approaches have used graph-based data-driven methods. However, these methods often learn shortcuts that work well with in-distribution data but fail to generalize to out-of-distribution data. To address this limitation and inspired by the perfect generalization ability of classical algorithms, we propose an algorithm-informed graph neural network (AIGNN). Recognizing that WDNs function as flow networks, incorporating max-flow information can be beneficial for inferring pressures. In the proposed framework, we first train AIGNN to emulate the Ford-Fulkerson algorithm for solving max-flow problems. This algorithmic knowledge is then transferred to address the pressure estimation problem in WDNs. Two AIGNNs are deployed, one to reconstruct pressure based on the current measurements, and another to predict pressure based on previous measurements. Leakages are detected and localized by comparing the outputs of the reconstructor and the predictor. By pretraining AIGNNs to reason like algorithms, they are expected to extract more task-relevant and generalizable features. Experimental results demonstrate that the proposed algorithm-informed approach achieves superior results with better generalization ability compared to GNNs that do not incorporate algorithmic knowledge.

Graph Neural Networks for Virtual Sensing in Complex Systems: Addressing Heterogeneous Temporal Dynamics

Real-time condition monitoring is crucial for the reliable and efficient operation of complex systems. However, relying solely on physical sensors can be limited due to their cost, placement constraints, or inability to directly measure certain critical parameters. Virtual sensing addresses these limitations by leveraging readily available sensor data and system knowledge to estimate inaccessible parameters or infer system states. The increasing complexity of industrial systems necessitates deployments of sensors with diverse modalities to provide a comprehensive understanding of system states. These sensors capture data at varying frequencies to monitor both rapid and slowly varying system dynamics, as well as local and global state evolutions of the systems. This leads to heterogeneous temporal dynamics, which, particularly under varying operational end environmental conditions, pose a significant challenge for accurate virtual sensing. To address this, we propose a Heterogeneous Temporal Graph Neural Network (HTGNN) framework. HTGNN explicitly models signals from diverse sensors and integrates operating conditions into the model architecture. We evaluate HTGNN using two newly released datasets: a bearing dataset with diverse load conditions for bearing load prediction and a year-long simulated dataset for predicting bridge live loads. Our results demonstrate that HTGNN significantly outperforms established baseline methods in both tasks, particularly under highly varying operating conditions. These results highlight HTGNN's potential as a robust and accurate virtual sensing approach for complex systems, paving the way for improved monitoring, predictive maintenance, and enhanced system performance.

Learning Physics-Consistent Material Behavior Without Prior Knowledge

Accurately modeling the mechanical behavior of materials is crucial for numerous engineering applications. The quality of these models depends directly on the accuracy of the constitutive law that defines the stress-strain relation. Discovering these constitutive material laws remains a significant challenge, in particular when only material deformation data is available. To address this challenge, unsupervised machine learning methods have been proposed. However, existing approaches have several limitations: they either fail to ensure that the learned constitutive relations are consistent with physical principles, or they rely on a predefined library of constitutive relations or manually crafted input features. These dependencies require significant expertise and specialized domain knowledge. Here, we introduce a machine learning approach called uLED, which overcomes the limitations by using the input convex neural network (ICNN) as the surrogate constitutive model. We improve the optimization strategy for training ICNN, allowing it to be trained end-to-end using direct strain invariants as input across various materials. Furthermore, we utilize the nodal force equilibrium at the internal domain as the training objective, which enables us to learn the constitutive relation solely from temporal displacement recordings. We validate the effectiveness of the proposed method on a diverse range of material laws. We demonstrate that it is robust to a significant level of noise and that it converges to the ground truth with increasing data resolution. We also show that the model can be effectively trained using a displacement field from a subdomain of the test specimen and that the learned constitutive relation from one material sample is transferable to other samples with different geometries. The developed methodology provides an effective tool for discovering constitutive relations.

Simplifying Source-Free Domain Adaptation for Object Detection: Effective Self-Training Strategies and Performance Insights

This paper focuses on source-free domain adaptation for object detection in computer vision. This task is challenging and of great practical interest, due to the cost of obtaining annotated data sets for every new domain. Recent research has proposed various solutions for Source-Free Object Detection (SFOD), most being variations of teacher-student architectures with diverse feature alignment, regularization and pseudo-label selection strategies. Our work investigates simpler approaches and their performance compared to more complex SFOD methods in several adaptation scenarios. We highlight the importance of batch normalization layers in the detector backbone, and show that adapting only the batch statistics is a strong baseline for SFOD. We propose a simple extension of a Mean Teacher with strong-weak augmentation in the source-free setting, Source-Free Unbiased Teacher (SF-UT), and show that it actually outperforms most of the previous SFOD methods. Additionally, we showcase that an even simpler strategy consisting in training on a fixed set of pseudo-labels can achieve similar performance to the more complex teacher-student mutual learning, while being computationally efficient and mitigating the major issue of teacher-student collapse. We conduct experiments on several adaptation tasks using benchmark driving datasets including (Foggy)Cityscapes, Sim10k and KITTI, and achieve a notable improvement of 4.7\% AP50 on Cityscapes$\rightarrow$Foggy-Cityscapes compared with the latest state-of-the-art in SFOD. Source code is available at https://github.com/EPFL-IMOS/simple-SFOD.