Statistical Learning
Counterfactual Explanation for Multivariate Time Series Forecasting with Exogenous Variables
Currently, machine learning is widely used across various domains, including time series data analysis. However, some machine learning models function as black boxes, making interpretability a critical concern. One approach to address this issue is counterfactual explanation (CE), which aims to provide insights into model predictions. This study focuses on the relatively underexplored problem of generating counterfactual explanations for time series forecasting. We propose a method for extracting CEs in time series forecasting using exogenous variables, which are frequently encountered in fields such as business and marketing. In addition, we present methods for analyzing the influence of each variable over an entire time series, generating CEs by altering only specific variables, and evaluating the quality of the resulting CEs. We validate the proposed method through theoretical analysis and empirical experiments, showcasing its accuracy and practical applicability. These contributions are expected to support real-world decision-making based on time series data analysis.
Strategic inputs: feature selection from game-theoretic perspective
Zhao, Chi, Liu, Jing, Parilina, Elena
The exponential growth of data volumes has led to escalating computational costs in machine learning model training. However, many features fail to contribute positively to model performance while consuming substantial computational resources. This paper presents an end-to-end feature selection framework for tabular data based on game theory. We formulate feature selection procedure based on a cooperative game where features are modeled as players, and their importance is determined through the evaluation of synergistic interactions and marginal contributions. The proposed framework comprises four core components: sample selection, game-theoretic feature importance evaluation, redundant feature elimination, and optimized model training. Experimental results demonstrate that the proposed method achieves substantial computation reduction while preserving predictive performance, thereby offering an efficient solution of the computational challenges of large-scale machine learning. The source code is available at https://github.com/vectorsss/strategy_inputs.
Enhanced Sampling for Efficient Learning of Coarse-Grained Machine Learning Potentials
Chen, Weilong, Gรถrlich, Franz, Fuchs, Paul, Zavadlav, Julija
Coarse-graining (CG) enables molecular dynamics (MD) simulations of larger systems and longer timescales that are otherwise infeasible with atomistic models. Machine learning potentials (MLPs), with their capacity to capture many-body interactions, can provide accurate approximations of the potential of mean force (PMF) in CG models. Current CG MLPs are typically trained in a bottom-up manner via force matching, which in practice relies on configurations sampled from the unbiased equilibrium Boltzmann distribution to ensure thermodynamic consistency. This convention poses two key limitations: first, sufficiently long atomistic trajectories are needed to reach convergence; and second, even once equilibrated, transition regions remain poorly sampled. To address these issues, we employ enhanced sampling to bias along CG degrees of freedom for data generation, and then recompute the forces with respect to the unbiased potential. This strategy simultaneously shortens the simulation time required to produce equilibrated data and enriches sampling in transition regions, while preserving the correct PMF. We demonstrate its effectiveness on the Mรผller-Brown potential and capped alanine, achieving notable improvements. Our findings support the use of enhanced sampling for force matching as a promising direction to improve the accuracy and reliability of CG MLPs.
Cross-Modal Reconstruction Pretraining for Ramp Flow Prediction at Highway Interchanges
Li, Yongchao, Chen, Jun, Li, Zhuoxuan, Gao, Chao, Li, Yang, Zhang, Chu, Dong, Changyin
Interchanges are crucial nodes for vehicle transfers between highways, yet the lack of real-time ramp detectors creates blind spots in traffic prediction. To address this, we propose a Spatio-Temporal Decoupled Autoencoder (STDAE), a two-stage framework that leverages cross-modal reconstruction pretraining. In the first stage, STDAE reconstructs historical ramp flows from mainline data, forcing the model to capture intrinsic spatio-temporal relations. Its decoupled architecture with parallel spatial and temporal autoencoders efficiently extracts heterogeneous features. In the prediction stage, the learned representations are integrated with models such as GWNet to enhance accuracy. Experiments on three real-world interchange datasets show that STDAE-GWNET consistently outperforms thirteen state-of-the-art baselines and achieves performance comparable to models using historical ramp data. This demonstrates its effectiveness in overcoming detector scarcity and its plug-and-play potential for diverse forecasting pipelines.
Uncovering Zero-Shot Generalization Gaps in Time-Series Foundation Models Using Real-World Videos
Li, Lujun, Sleem, Lama, Wang, Yiqun, Xu, Yangjie, Gentile, Niccolรฒ, State, Radu
Recent research on time-series foundation models (TSFMs) has underscored the scarcity of real-world data, often supplemented with synthetic sources in existing datasets, whose generalizability remains however debated. As such, in this work, we propose a novel benchmarking approach: in particular, we aim at building a curated dataset reflecting real world physical temporal dynamics, extracting temporal signals from real-world videos using optical flow. As such, we introduce REAL-V-TSFM, a novel dataset designed to capture rich and diverse time series derived from real-world videos. Experimental results on state-of-the-art TSFMs under zero-shot forecasting show that, despite strong performance on conventional benchmarks, these models exhibit performance degradation on the proposed dataset, suggesting limited generaliz-ability to novel datasets. These findings underscore the need for novel approaches to acquiring time series data and highlight the lack of universality in recent TSFMs, while further validating the effectiveness of our video-based time series data extraction pipeline.
From Vision to Validation: A Theory- and Data-Driven Construction of a GCC-Specific AI Adoption Index
Albous, Mohammad Rashed, Anouze, Abdel Latef
Artificial intelligence (AI) is rapidly transforming public - sector processes worldwide, yet standardized measures rarely address the unique drivers, governance models, and cultural nuances of the Gulf Cooperation Council (GCC) countries. This study employs a theory - driven foundation derived from an in - depth analysis of literature review and six National AI Strategies (NASs), coupled with a data - driven approach that utilizes a survey of 203 mid - and senior - level government employees and advanced statistical techniques (K - Means clustering, Principal Component Analysis, and Partial Least Squares Structural Equation Modeling). By combining policy insights with empirical evidence, the research develops and validates a novel AI Adoption Index specifically tailored to the GCC public sector. Findings indicate that robust technical infrastructure and clear policy mandates exert the strongest influence on successful AI implementations, overshadowing organizational readiness in early adoption stages. The combined model explains 70% of the variance in AI outcomes, suggesting that resource - rich environments and top - down policy directives can drive rapid but uneven technology uptake. By consolidating key dimensions (Technical Infrastructure (TI), Organizational Readiness (O R), and Governance Environment (GE)) into a single composite index, this study provides a holistic yet context - sensitive tool for benchmarking AI maturity. The index offers actionable guidance for policymakers seeking to harmonize large - scale deployments w ith ethical and regulatory standards. Beyond advancing academic discourse, these insights inform more strategic allocation of resources, cross - country cooperation, and capacity - building initiatives, thereby supporting sustained AI - driven transformation in the GCC region and beyond.
Beyond Ensembles: Simulating All-Atom Protein Dynamics in a Learned Latent Space
Sengar, Aditya, Zhang, Jiying, Vandergheynst, Pierre, Barth, Patrick
Simulating the long-timescale dynamics of biomolecules is a central challenge in computational science. While enhanced sampling methods can accelerate these simulations, they rely on pre-defined collective variables that are often difficult to identify, restricting their ability to model complex switching mechanisms between metastable states. A recent generative model, LD-FPG, demonstrated that this problem could be bypassed by learning to sample the static equilibrium ensemble as all-atom deformations from a reference structure, establishing a powerful method for all-atom ensemble generation. However, while this approach successfully captures a system's probable conformations, it does not model the temporal evolution between them. We introduce the Graph Latent Dynamics Propagator (GLDP), a modular component for simulating dynamics within the learned latent space of LD-FPG. We then compare three classes of propagators: (i) score-guided Langevin dynamics, (ii) Koopman-based linear operators, and (iii) autoregressive neural networks. Within a unified encoder-propagator-decoder framework, we evaluate long-horizon stability, backbone and side-chain ensemble fidelity, and temporal kinetics via TICA. Benchmarks on systems ranging from small peptides to mixed-topology proteins and large GPCRs reveal that autoregressive neural networks deliver the most robust long rollouts and coherent physical timescales; score-guided Langevin best recovers side-chain thermodynamics when the score is well learned; and Koopman provides an interpretable, lightweight baseline that tends to damp fluctuations. These results clarify the trade-offs among propagators and offer practical guidance for latent-space simulators of all-atom protein dynamics.
Dual-Model Weight Selection and Self-Knowledge Distillation for Medical Image Classification
Tsutsumi, Ayaka, Li, Guang, Togo, Ren, Ogawa, Takahiro, Kondo, Satoshi, Haseyama, Miki
We propose a novel medical image classification method that integrates dual-model weight selection with self-knowledge distillation (SKD). In real-world medical settings, deploying large-scale models is often limited by computational resource constraints, which pose significant challenges for their practical implementation. Thus, developing lightweight models that achieve comparable performance to large-scale models while maintaining computational efficiency is crucial. To address this, we employ a dual-model weight selection strategy that initializes two lightweight models with weights derived from a large pretrained model, enabling effective knowledge transfer. Next, SKD is applied to these selected models, allowing the use of a broad range of initial weight configurations without imposing additional excessive computational cost, followed by fine-tuning for the target classification tasks. By combining dual-model weight selection with self-knowledge distillation, our method overcomes the limitations of conventional approaches, which often fail to retain critical information in compact models. Extensive experiments on publicly available datasets-chest X-ray images, lung computed tomography scans, and brain magnetic resonance imaging scans-demonstrate the superior performance and robustness of our approach compared to existing methods.
SACA: Selective Attention-Based Clustering Algorithm
Bilehsavar, Meysam Shirdel, Ghaedi, Razieh, Taheri, Samira Seyed, Fan, Xinqi, O'Reilly, Christian
Clustering algorithms are fundamental tools across many fields, with density-based methods offering particular advantages in identifying arbitrarily shaped clusters and handling noise. However, their effectiveness is often limited by the requirement of critical parameter tuning by users, which typically requires significant domain expertise. This paper introduces a novel density-based clustering algorithm loosely inspired by the concept of selective attention, designed to minimize reliance on parameter tuning for most applications. The proposed method computes an adaptive threshold to exclude sparsely distributed points and outliers, constructs an initial cluster framework, and subsequently reintegrates the filtered points to refine the final results. Extensive experiments on diverse benchmark datasets demonstrate the robustness, accuracy, and ease of use of the proposed approach, establishing it as a powerful alternative to conventional density-based clustering techniques.
A Neurosymbolic Framework for Interpretable Cognitive Attack Detection in Augmented Reality
Chen, Rongqian, Andreyev, Allison, Xiu, Yanming, Chilukuri, Joshua, Sen, Shunav, Imani, Mahdi, Li, Bin, Gorlatova, Maria, Tan, Gang, Lan, Tian
Augmented Reality (AR) enriches human perception by overlaying virtual elements onto the physical world. However, this tight coupling between virtual and real content makes AR vulnerable to cognitive attacks: manipulations that distort users' semantic understanding of the environment. Existing detection methods largely focus on visual inconsistencies at the pixel or image level, offering limited semantic reasoning or interpretability. To address these limitations, we introduce CADAR, a neuro-symbolic framework for cognitive attack detection in AR that integrates neural and symbolic reasoning. CADAR fuses multimodal vision-language representations from pre-trained models into a perception graph that captures objects, relations, and temporal contextual salience. Building on this structure, a particle-filter-based statistical reasoning module infers anomalies in semantic dynamics to reveal cognitive attacks. This combination provides both the adaptability of modern vision-language models and the interpretability of probabilistic symbolic reasoning. Preliminary experiments on an AR cognitive-attack dataset demonstrate consistent advantages over existing approaches, highlighting the potential of neuro-symbolic methods for robust and interpretable AR security.