Accurate molecular property prediction (MPP) is a critical step in modern drug development. However, the scarcity of experimental validation data poses a significant challenge to AI-driven research paradigms. Under few-shot learning scenarios, the quality of molecular representations directly dictates the theoretical upper limit of model performance. We present AdaptMol, a prototypical network integrating Adaptive multimodal fusion for Molecular representation. This framework employs a dual-level attention mechanism to dynamically integrate global and local molecular features derived from two modalities: SMILES sequences and molecular graphs. (1) At the local level, structural features such as atomic interactions and substructures are extracted from molecular graphs, emphasizing fine-grained topological information; (2) At the global level, the SMILES sequence provides a holistic representation of the molecule. To validate the necessity of multimodal adaptive fusion, we propose an interpretable approach based on identifying molecular active substructures to demonstrate that multimodal adaptive fusion can efficiently represent molecules. Extensive experiments on three commonly used benchmarks under 5-shot and 10-shot settings demonstrate that AdaptMol achieves state-of-the-art performance in most cases. The rationale-extracted method guides the fusion of two modalities and highlights the importance of both modalities.

Decentralized learning enables collaborative training of models across naturally distributed data without centralized coordination or maintenance of a global model. Instead, devices are organized in arbitrary communication topologies, in which they can only communicate with neighboring devices. Each device maintains its own local model by training on its local data and integrating new knowledge via model aggregation with neighbors. Therefore, knowledge is propagated across the topology via successive aggregation rounds. We study, in particular, the propagation of out-of-distribution (OOD) knowledge. We find that popular decentralized learning algorithms struggle to propagate OOD knowledge effectively to all devices. Further, we find that both the location of OOD data within a topology, and the topology itself, significantly impact OOD knowledge propagation. We then propose topology-aware aggregation strategies to accelerate (OOD) knowledge propagation across devices. These strategies improve OOD data accuracy, compared to topology-unaware baselines, by 123% on average across models in a topology.

Few-shot adaptation remains a core challenge for vision-language models (VLMs), especially under limited supervision and noisy support samples. We propose PromptFuseNL, a unified framework that enhances few-shot generalization by combining predictive prompt tuning with dual-branch positive and negative learning. The method refines class prototypes through task-conditioned residuals, multi-stage cross-modal coordination, and semantic hard negative mining. To address label noise, we introduce an unsupervised instance reweighting strategy that downweights unreliable support examples without requiring additional labels or structural changes. PromptFuseNL fuses visual and textual cues through lightweight modules for efficient and discriminative prediction. Evaluated across 15 benchmarks, it consistently surpasses existing prompt- and adapter-based methods in all shot settings while remaining highly efficient, achieving up to 300x faster training and 1000x lower FLOPs compared to full prompt tuning, achieving a new state-of-the-art for robust and scalable few-shot vision-language adaptation.

Momentum-based gradients are essential for optimizing advanced machine learning models, as they not only accelerate convergence but also advance optimizers to escape stationary points. While most state-of-the-art momentum techniques utilize lower-order gradients, such as the squared first-order gradient, there has been limited exploration of higher-order gradients, particularly those raised to powers greater than two. In this work, we introduce the concept of high-order momentum, where momentum is constructed using higher-power gradients, with a focus on the third-power of the first-order gradient as a representative case. Our research offers both theoretical and empirical support for this approach. Theoretically, we demonstrate that incorporating third-power gradients can improve the convergence bounds of gradient-based optimizers for both convex and smooth nonconvex problems. Empirically, we validate these findings through extensive experiments across convex, smooth nonconvex, and nonsmooth nonconvex optimization tasks. Across all cases, high-order momentum consistently outperforms conventional low-order momentum methods, showcasing superior performance in various optimization problems.

Fine-grained economic mapping through urban representation learning has emerged as a crucial tool for evidence-based economic decisions. While existing methods primarily rely on supervised or unsupervised approaches, they often overlook semi-supervised learning in data-scarce scenarios and lack unified multi-task frameworks for comprehensive sectoral economic analysis. To address these gaps, we propose SemiGTX, an explainable semi-supervised graph learning framework for sectoral economic mapping. The framework is designed with dedicated fusion encoding modules for various geospatial data modalities, seamlessly integrating them into a cohesive graph structure. It introduces a semi-information loss function that combines spatial self-supervision with locally masked supervised regression, enabling more informative and effective region representations. Through multi-task learning, SemiGTX concurrently maps GDP across primary, secondary, and tertiary sectors within a unified model. Extensive experiments conducted in the Pearl River Delta region of China demonstrate the model's superior performance compared to existing methods, achieving R2 scores of 0.93, 0.96, and 0.94 for the primary, secondary and tertiary sectors, respectively. Cross-regional experiments in Beijing and Chengdu further illustrate its generality. Systematic analysis reveals how different data modalities influence model predictions, enhancing explainability while providing valuable insights for regional development planning. This representation learning framework advances regional economic monitoring through diverse urban data integration, providing a robust foundation for precise economic forecasting.

Air travel is one of the most widely used transportation services in the United States. This paper analyzes the U.S. Flight Network (USFN) using complex network theory by exploring how the network's topology contributes to its efficiency and vulnerability. This is done by examining the structural properties, degree distributions, and community structures in the network. USFN was observed to follow power-law distribution and falls under the anomalous regime, suggesting that the network is hub dominant. Compared to null networks, USFN has a higher clustering coefficient and modularity. Various percolation test revealed that USFN is vulnerable to targeted attacks and is susceptible to complete cascading failure if one of the major hubs fails. The overall results suggest that while the USFN is designed for efficiency, it is highly vulnerable to disruptions. Protecting key hub airports is important to make the network more robust and prevent large-scale failures.

Predicting drug-target binding affinity (DTA) is essential for identifying potential therapeutic candidates in drug discovery. However, most existing models rely heavily on static protein structures, often overlooking the dynamic nature of proteins, which is crucial for capturing conformational flexibility that will be beneficial for protein binding interactions. We introduce DynamicDTA, an innovative deep learning framework that incorporates static and dynamic protein features to enhance DTA prediction. The proposed DynamicDTA takes three types of inputs, including drug sequence, protein sequence, and dynamic descriptors. A molecular graph representation of the drug sequence is generated and subsequently processed through graph convolutional network, while the protein sequence is encoded using dilated convolutions. Dynamic descriptors, such as root mean square fluctuation, are processed through a multi-layer perceptron. These embedding features are fused with static protein features using cross-attention, and a tensor fusion network integrates all three modalities for DTA prediction. Extensive experiments on three datasets demonstrate that DynamicDTA achieves by at least 3.4% improvement in RMSE score with comparison to seven state-of-the-art baseline methods. Additionally, predicting novel drugs for Human Immunodeficiency Virus Type 1 and visualizing the docking complexes further demonstrates the reliability and biological relevance of DynamicDTA.

Federated learning (FL) commonly involves clients with diverse communication and computational capabilities. Such heterogeneity can significantly distort the optimization dynamics and lead to objective inconsistency, where the global model converges to an incorrect stationary point potentially far from the pursued optimum. Despite its critical impact, the joint effect of communication and computation heterogeneity has remained largely unexplored, due to the intrinsic complexity of their interaction. In this paper, we reveal the fundamentally distinct mechanisms through which heterogeneous communication and computation drive inconsistency in FL. To the best of our knowledge, this is the first unified theoretical analysis of general heterogeneous FL, offering a principled understanding of how these two forms of heterogeneity jointly distort the optimization trajectory under arbitrary choices of local solvers. Motivated by these insights, we propose Federated Heterogeneity-Aware Client Sampling, FedACS, a universal method to eliminate all types of objective inconsistency. We theoretically prove that FedACS converges to the correct optimum at a rate of $O(1/\sqrt{R})$, even in dynamic heterogeneous environments. Extensive experiments across multiple datasets show that FedACS outperforms state-of-the-art and category-specific baselines by 4.3%-36%, while reducing communication costs by 22%-89% and computation loads by 14%-105%, respectively.

End-to-end learning has become a widely applicable and studied problem in training predictive ML models to be aware of their impact on downstream decision-making tasks. These end-to-end models often outperform traditional methods that separate training from the optimization and only myopically focus on prediction error. However, the computational complexity of end-to-end frameworks poses a significant challenge, particularly for large-scale problems. While training an ML model using gradient descent, each time we need to compute a gradient we must solve an expensive optimization problem. We present a meta-optimization method that learns efficient algorithms to approximate optimization problems, dramatically reducing computational overhead of solving the decision problem in general, an aspect we leverage in the training within the end-to-end framework. Our approach introduces a neural network architecture that near-optimally solves optimization problems while ensuring feasibility constraints through alternate projections. We prove exponential convergence, approximation guarantees, and generalization bounds for our learning method. This method offers superior computational efficiency, producing high-quality approximations faster and scaling better with problem size compared to existing techniques. Our approach applies to a wide range of optimization problems including deterministic, single-stage as well as two-stage stochastic optimization problems. We illustrate how our proposed method applies to (1) an electricity generation problem using real data from an electricity routing company coordinating the movement of electricity throughout 13 states, (2) a shortest path problem with a computer vision task of predicting edge costs from terrain maps, (3) a two-stage multi-warehouse cross-fulfillment newsvendor problem, as well as a variety of other newsvendor-like problems.

Spiking Neural Networks (SNNs) are gaining attention for their energy efficiency and biological plausibility, utilizing 0-1 activation sparsity through spike-driven computation. While existing SNN accelerators exploit this sparsity to skip zero computations, they often overlook the unique distribution patterns inherent in binary activations. In this work, we observe that particular patterns exist in spike activations, which we can utilize to reduce the substantial computation of SNN models. Based on these findings, we propose a novel \textbf{pattern-based hierarchical sparsity} framework, termed \textbf{\textit{Phi}}, to optimize computation. \textit{Phi} introduces a two-level sparsity hierarchy: Level 1 exhibits vector-wise sparsity by representing activations with pre-defined patterns, allowing for offline pre-computation with weights and significantly reducing most runtime computation. Level 2 features element-wise sparsity by complementing the Level 1 matrix, using a highly sparse matrix to further reduce computation while maintaining accuracy. We present an algorithm-hardware co-design approach. Algorithmically, we employ a k-means-based pattern selection method to identify representative patterns and introduce a pattern-aware fine-tuning technique to enhance Level 2 sparsity. Architecturally, we design \textbf{\textit{Phi}}, a dedicated hardware architecture that efficiently processes the two levels of \textit{Phi} sparsity on the fly. Extensive experiments demonstrate that \textit{Phi} achieves a $3.45\times$ speedup and a $4.93\times$ improvement in energy efficiency compared to state-of-the-art SNN accelerators, showcasing the effectiveness of our framework in optimizing SNN computation.