In recent years, Federated Graph Learning (FGL) has gained significant attention for its distributed training capabilities in graph-based machine intelligence applications, mitigating data silos while offering a new perspective for privacy-preserve large-scale graph learning. However, multi-level FGL heterogeneity presents various client-server collaboration challenges: (1) Model-level: The variation in clients for expected performance and scalability necessitates the deployment of heterogeneous models. Unfortunately, most FGL methods rigidly demand identical client models due to the direct model weight aggregation on the server. (2) Data-level: The intricate nature of graphs, marked by the entanglement of node profiles and topology, poses an optimization dilemma. This implies that models obtained by federated training struggle to achieve superior performance. (3) Communication-level: Some FGL methods attempt to increase message sharing among clients or between clients and the server to improve training, which inevitably leads to high communication costs. In this paper, we propose FedPG as a general prototype-guided optimization method for the above multi-level FGL heterogeneity. Specifically, on the client side, we integrate multi-level topology-aware prototypes to capture local graph semantics. Subsequently, on the server side, leveraging the uploaded prototypes, we employ topology-guided contrastive learning and personalized technology to tailor global prototypes for each client, broadcasting them to improve local training. Experiments demonstrate that FedPG outperforms SOTA baselines by an average of 3.57\% in accuracy while reducing communication costs by 168x.

Urban datasets such as citizen transportation modes often contain disproportionately distributed classes, posing significant challenges to the classification of under-represented samples using data-driven models. In the literature, various resampling methods have been developed to create synthetic data for minority classes (oversampling) or remove samples from majority classes (undersampling) to alleviate class imbalance. However, oversampling approaches tend to overgeneralize minor classes that are closely clustered and neglect sparse regions which may contain crucial information. Conversely, undersampling methods potentially remove useful information on certain subgroups. Hence, a resampling approach that takes the inherent distribution of data into consideration is required to ensure appropriate synthetic data creation. This study proposes an adaptive cluster-based synthetic minority oversampling technique. Density-based spatial clustering is applied on minority classes to identify subgroups based on their input features. The classes in each of these subgroups are then oversampled according to the ratio of data points of their local cluster to the largest majority class. When used in conjunction with machine learning models such as random forest and extreme gradient boosting, this oversampling method results in significantly higher F1 scores for the minority classes compared to other resampling techniques. These improved models provide accurate classification of transportation modes.

Published as a conference paper at ICLR 2025R ETHINKING THE GENERALIZATION OF DRUG TARGET AFFINITY PREDICTION ALGORITHMS VIA SIMILARITY AWARE EVALUATION Chenbin Zhang 1, Zhiqiang Hu null 2, Chuchu Jiang 3, Wen Chen 4, Jie Xu 3, Shaoting Zhang 3 1 MoleculeMind, 2 Peking University, 3 Shanghai AI Laboratory, 4 SenseTime Research chenbinzhang@moleculemind.com,huzq@pku.edu.cn, A BSTRACT Drug-target binding affinity prediction is a fundamental task for drug discovery. It has been extensively explored in literature and promising results are reported. However, in this paper, we demonstrate that the results may be misleading and cannot be well generalized to real practice. The core observation is that the canonical randomized split of a test set in conventional evaluation leaves the test set dominated by samples with high similarity to the training set. The performance of models is severely degraded on samples with lower similarity to the training set but the drawback is highly overlooked in current evaluation. As a result, the performance can hardly be trusted when the model meets low-similarity samples in real practice. To address this problem, we propose a framework of similarity aware evaluation in which a novel split methodology is proposed to adapt to any desired distribution. This is achieved by a formulation of optimization problems which are approximately and efficiently solved by gradient descent. We perform extensive experiments across five representative methods in four datasets for two typical target evaluations and compare them with various counterpart methods. Results demonstrate that the proposed split methodology can significantly better fit desired distributions and guide the development of models. It evaluates the effectiveness of drug candidates, or samples, and sees its application in a large-scale virtual screening where most ineffective candidates are filtered out to save experimental cost and time (Chatterjee et al., 2023).

Environmental exposure to fluoride is a major public health concern, particularly in regions with naturally elevated fluoride concentrations. Accurate modeling of fluoride-related health risks, such as dental fluorosis, requires spatially aware learning frameworks capable of capturing both geographic and semantic heterogeneity. In this work, we propose Spatially Directional Dual-Attention Graph Attention Network (SDD-GAT), a novel spatial graph neural network designed for fine-grained health risk prediction. SDD-GAT introduces a dual-graph architecture that disentangles geographic proximity and attribute similarity, and incorporates a directional attention mechanism that explicitly encodes spatial orientation and distance into the message passing process. To further enhance spatial coherence, we introduce a spatial smoothness regularization term that enforces consistency in predictions across neighboring locations. We evaluate SDD-GAT on a large-scale dataset covering over 50,000 fluoride monitoring samples and fluorosis records across Guizhou Province, China. Results show that SDD-GAT significantly outperforms traditional models and state-of-the-art GNNs in both regression and classification tasks, while also exhibiting improved spatial autocorrelation as measured by Moran's I. Our framework provides a generalizable foundation for spatial health risk modeling and geospatial learning under complex environmental settings.

This study explored whether Vision Transformers (ViTs) developed orientation and color biases similar to those observed in the human brain. Using synthetic datasets with controlled variations in noise levels, angles, lengths, widths, and colors, we analyzed the behavior of ViTs fine-tuned with LoRA. Our findings revealed four key insights: First, ViTs exhibited an oblique effect showing the lowest angle prediction errors at 180 deg (horizontal) across all conditions. Second, angle prediction errors varied by color. Errors were highest for bluish hues and lowest for yellowish ones. Additionally, clustering analysis of angle prediction errors showed that ViTs grouped colors in a way that aligned with human perceptual categories. In addition to orientation and color biases, we observed phase transition phenomena. While two phase transitions occurred consistently across all conditions, the training loss curves exhibited delayed transitions when color was incorporated as an additional data attribute. Finally, we observed that attention heads in certain layers inherently develop specialized capabilities, functioning as task-agnostic feature extractors regardless of the downstream task. These observations suggest that biases and properties arise primarily from pre-training on the original dataset which shapes the model's foundational representations and the inherent architectural constraints of the vision transformer, rather than being solely determined by downstream data statistics.

Automatic generation control (AGC) systems play a crucial role in maintaining system frequency across power grids. However, AGC systems' reliance on communicated measurements exposes them to false data injection attacks (FDIAs), which can compromise the overall system stability. This paper proposes a machine learning (ML)-based detection framework that identifies FDIAs and determines the compromised measurements. The approach utilizes an ML model trained offline to accurately detect attacks and classify the manipulated signals based on a comprehensive set of statistical and time-series features extracted from AGC measurements before and after disturbances. For the proposed approach, we compare the performance of several powerful ML algorithms. Our results demonstrate the efficacy of the proposed method in detecting FDIAs while maintaining a low false alarm rate, with an F1-score of up to 99.98%, outperforming existing approaches.

The dead-in-bed syndrome describes the sudden and unexplained death of young individuals with Type 1 Diabetes (T1D) without prior long-term complications. One leading hypothesis attributes this phenomenon to nocturnal hypoglycemia (NH), a dangerous drop in blood glucose during sleep. This study aims to improve NH prediction in children with T1D by leveraging physiological data and machine learning (ML) techniques. We analyze an in-house dataset collected from 16 children with T1D, integrating physiological metrics from wearable sensors. We explore predictive performance through feature engineering, model selection, architectures, and oversampling. To address data limitations, we apply transfer learning from a publicly available adult dataset. Our results achieve an AUROC of 0.75 +- 0.21 on the in-house dataset, further improving to 0.78 +- 0.05 with transfer learning. This research moves beyond glucose-only predictions by incorporating physiological parameters, showcasing the potential of ML to enhance NH detection and improve clinical decision-making for pediatric diabetes management.

However, existing solutions like federated learning, ensembles, and transfer learning, often fail to adequately serve the unique needs of clients, especially when local data representation is limited. To address this issue, we propose a novel framework called Query-based Knowledge Transfer (QKT) that enables tailored knowledge acquisition to fulfill specific client needs without direct data exchange. QKT employs a data-free masking strategy to facilitate communication-efficient query-focused knowledge transfer while refining task-specific parameters to mitigate knowledge interference and forgetting. Our experiments, conducted on both standard and clinical benchmarks, show that QKT significantly outperforms existing collaborative learning methods by an average of 20.91% points in single-class query settings and an average of 14.32% points in multi-class query scenarios. Further analysis and ablation studies reveal that QKT effectively balances the learning of new and existing knowledge, showing strong potential for its application in decentralized learning. However, the rapid proliferation of Internet of Things (IoT) devices and the increasingly stringent data privacy regulations have highlighted the need for a decentralized machine learning framework. This framework allows models to be trained locally on devices or within organizations and encourages knowledge transfer between models in the network of clients without exchanging raw data. Despite its potential, the decentralized paradigm faces substantial challenges, particularly in addressing the diverse needs of devices and clients in heterogeneous environments. In heterogeneous environments, each client may have vastly different local data distributions, resulting in diverse query objectives that might be out of the local distribution but relevant to other clients. For instance, in medical diagnostics, models may be required to detect rare or emerging diseases that are underrepresented locally, necessitating the ability to generalize from similar conditions observed in other regions or populations. Similarly, in fraud detection, the constantly evolving nature of fraudulent activities means that new tactics may not yet be captured in the historical data of certain clients. Consequently, it is helpful for models to rapidly learn from fraud patterns detected elsewhere to remain effective. Previous work has offered valuable solutions to this challenge, but each comes with its own limitations. Collaborative methods like Federated Learning (FL) (McMahan et al., 2017) aggregate knowledge across clients but often struggle to adapt models to the specific needs of individual clients.

Ensuring maritime safety and optimizing traffic management in increasingly crowded and complex waterways require effective waterway monitoring. However, current methods struggle with challenges arising from multimodal data, such as dimensional disparities, mismatched target counts, vessel scale variations, occlusions, and asynchronous data streams from systems like the automatic identification system (AIS) and closed-circuit television (CCTV). Traditional multi-target association methods often struggle with these complexities, particularly in densely trafficked waterways. To overcome these issues, we propose a graph learning-driven multi-vessel association (GMvA) method tailored for maritime multimodal data fusion. By integrating AIS and CCTV data, GMvA leverages time series learning and graph neural networks to capture the spatiotemporal features of vessel trajectories effectively. To enhance feature representation, the proposed method incorporates temporal graph attention and spatiotemporal attention, effectively capturing both local and global vessel interactions. Furthermore, a multi-layer perceptron-based uncertainty fusion module computes robust similarity scores, and the Hungarian algorithm is adopted to ensure globally consistent and accurate target matching. Extensive experiments on real-world maritime datasets confirm that GMvA delivers superior accuracy and robustness in multi-target association, outperforming existing methods even in challenging scenarios with high vessel density and incomplete or unevenly distributed AIS and CCTV data.

The rapid growth of social media has led to the widespread dissemination of fake news across multiple content forms, including text, images, audio, and video. Compared to unimodal fake news detection, multimodal fake news detection benefits from the increased availability of information across multiple modalities. However, in the context of social media, certain modalities in multimodal fake news detection tasks may contain disruptive or over-expressive information. These elements often include exaggerated or embellished content. We define this phenomenon as modality disruption and explore its impact on detection models through experiments. To address the issue of modality disruption in a targeted manner, we propose a multimodal fake news detection framework, FND-MoE. Additionally, we design a two-pass feature selection mechanism to further mitigate the impact of modality disruption. Extensive experiments on the FakeSV and FVC-2018 datasets demonstrate that FND-MoE significantly outperforms state-of-the-art methods, with accuracy improvements of 3.45% and 3.71% on the respective datasets compared to baseline models.