Authors: Sveinung Myhre
Abstract: We propose DiscoverDCP, a data-driven framework that integrates symbolic regression with the rule sets of Disciplined Convex Programming (DCP) to perform system identification. By enforcing that all discovered candidate model expressions adhere to DCP composition rules, we ensure that the output expressions are globally convex by construction, circumventing the computationally intractable process of post-hoc convexity verification. This approach allows for the discovery of convex surrogates that exhibit more relaxed and accurate functional forms than traditional fixed-parameter convex expressions (e.g., quadratic functions). The proposed method produces interpretable, verifiable, and flexible convex models suitable for safety-critical control and optimization tasks.
Authors: Abraham Itzhak Weinberg
Abstract: Financial market prediction is a challenging application of machine learning, where even small improvements in directional accuracy can yield substantial value. Most models struggle to exceed 55--57\% accuracy due to high noise, non-stationarity, and market efficiency. We introduce a hybrid ensemble framework combining quantum sentiment analysis, Decision Transformer architecture, and strategic model selection, achieving 60.14\% directional accuracy on S\&P 500 prediction, a 3.10\% improvement over individual models. Our framework addresses three limitations of prior approaches. First, architecture diversity dominates dataset diversity: combining different learning algorithms (LSTM, Decision Transformer, XGBoost, Random Forest, Logistic Regression) on the same data outperforms training identical architectures on multiple datasets (60.14\% vs.\ 52.80\%), confirmed by correlation analysis ($r>0.6$ among same-architecture models). Second, a 4-qubit variational quantum circuit enhances sentiment analysis, providing +0.8\% to +1.5\% gains per model. Third, smart filtering excludes weak predictors (accuracy $<52\%$), improving ensemble performance (Top-7 models: 60.14\% vs.\ all 35 models: 51.2\%). We evaluate on 2020--2023 market data across seven instruments, covering diverse regimes including the COVID-19 crash and inflation-driven correction. McNemar's test confirms statistical significance ($p<0.05$). Preliminary backtesting with confidence-based filtering (6+ model consensus) yields a Sharpe ratio of 1.2 versus buy-and-hold's 0.8, demonstrating practical trading potential.
Authors: Jeff Smith
Abstract: Kolmogorov-Arnold Networks (KANs) face a fundamental memory wall: their learned basis functions create parameter counts that impose extreme bandwidth demands, hindering deployment in memory-constrained environments. We show that Vision KANs exhibit a holographic topology, where information is distributed across the interference of splines rather than localized to specific edges. Consequently, traditional pruning fails (10% sparsity degrades mAP from 85.23% to 45%, a $\sim$40-point drop). To address this, we present SHARe-KAN, a framework utilizing Gain-Shape-Bias Vector Quantization to exploit functional redundancy while preserving the dense topology. Coupled with LUTHAM, a hardware-aware compiler with static memory planning, we achieve $88\times$ runtime memory reduction (1.13 GB $\to$ 12.91 MB) and match uncompressed baseline accuracy on PASCAL VOC. Profiling on NVIDIA Ampere architecture confirms $>90\%$ L2 cache residency, demonstrating that the workload is decoupled from DRAM bandwidth constraints inherent to spline-based architectures.
Authors: Feng Liu, Hao Cang, Huanhuan Yuan, Jiaqing Fan, Yongjing Hao, Fuzhen Zhuang, Guanfeng Liu, Pengpeng Zhao
Abstract: Spectral graph neural networks (GNNs) are highly effective in modeling graph signals, with their success in recommendation often attributed to low-pass filtering. However, recent studies highlight the importance of high-frequency signals. The role of low-frequency and high-frequency graph signals in recommendation remains unclear. This paper aims to bridge this gap by investigating the influence of graph signals on recommendation performance. We theoretically prove that the effects of low-frequency and high-frequency graph signals are equivalent in recommendation tasks, as both contribute by smoothing the similarities between user-item pairs. To leverage this insight, we propose a frequency signal scaler, a plug-and-play module that adjusts the graph signal filter function to fine-tune the smoothness between user-item pairs, making it compatible with any GNN model. Additionally, we identify and prove that graph embedding-based methods cannot fully capture the characteristics of graph signals. To address this limitation, a space flip method is introduced to restore the expressive power of graph embeddings. Remarkably, we demonstrate that either low-frequency or high-frequency graph signals alone are sufficient for effective recommendations. Extensive experiments on four public datasets validate the effectiveness of our proposed methods. Code is avaliable at https://github.com/mojosey/SimGCF.
Authors: Tiwei Bie, Maosong Cao, Kun Chen, Lun Du, Mingliang Gong, Zhuochen Gong, Yanmei Gu, Jiaqi Hu, Zenan Huang, Zhenzhong Lan, Chengxi Li, Chongxuan Li, Jianguo Li, Zehuan Li, Huabin Liu, Ling Liu, Guoshan Lu, Xiaocheng Lu, Yuxin Ma, Jianfeng Tan, Lanning Wei, Ji-Rong Wen, Yipeng Xing, Xiaolu Zhang, Junbo Zhao, Da Zheng, Jun Zhou, Junlin Zhou, Zhanchao Zhou, Liwang Zhu, Yihong Zhuang
Abstract: This paper presents LLaDA2.0 -- a tuple of discrete diffusion large language models (dLLM) scaling up to 100B total parameters through systematic conversion from auto-regressive (AR) models -- establishing a new paradigm for frontier-scale deployment. Instead of costly training from scratch, LLaDA2.0 upholds knowledge inheritance, progressive adaption and efficiency-aware design principle, and seamless converts a pre-trained AR model into dLLM with a novel 3-phase block-level WSD based training scheme: progressive increasing block-size in block diffusion (warm-up), large-scale full-sequence diffusion (stable) and reverting back to compact-size block diffusion (decay). Along with post-training alignment with SFT and DPO, we obtain LLaDA2.0-mini (16B) and LLaDA2.0-flash (100B), two instruction-tuned Mixture-of-Experts (MoE) variants optimized for practical deployment. By preserving the advantages of parallel decoding, these models deliver superior performance and efficiency at the frontier scale. Both models were open-sourced.
Authors: Reza T. Batley, Sourav Saha
Abstract: Inverse design of heterogeneous material microstructures is a fundamentally ill-posed and famously computationally expensive problem. This is exacerbated by the high-dimensional design spaces associated with finely resolved images, multimodal input property streams, and a highly nonlinear forward physics. Whilst modern generative models excel at accurately modeling such complex forward behavior, most of them are not intrinsically structured to support fast, stable \emph{deterministic} inversion with a physics-informed bias. This work introduces Janus, a unified generative-predictive framework to address this problem. Janus couples a deep encoder-decoder architecture with a predictive KHRONOS head, a separable neural architecture. Topologically speaking, Janus learns a latent manifold simultaneously isometric for generative inversion and pruned for physical prediction; the joint objective inducing \emph{disentanglement} of the latent space. Janus is first validated on the MNIST dataset, demonstrating high-fidelity reconstruction, accurate classification and diverse generative inversion of all ten target classes. It is then applied to the inverse design of heterogeneous microstructures labeled with thermal conductivity. It achieves a forward prediction accuracy $R^2=0.98$ (2\% relative error) and sub-5\% pixelwise reconstruction error. Inverse solutions satisfy target properties to within $1\%$ relative error. Inverting a sweep through properties reveal smooth traversal of the latent manifold, and UMAP visualization confirms the emergence of a low-dimensional, disentangled manifold. By unifying prediction and generation within a single latent space, Janus enables real-time, physics-informed inverse microstructure generation at a lower computational cost typically associated with classical optimization-based approaches.
Authors: Javon Hickmon
Abstract: Image classification is a task essential for machine perception to achieve human-level image understanding. Multimodal models such as CLIP have been able to perform well on this task by learning semantic similarities across vision and language; however, despite these advances, image classification is still a challenging task. Models with low capacity often suffer from underfitting and thus underperform on fine-grained image classification. Along with this, it is important to ensure high-quality data with rich cross-modal representations of each class, which is often difficult to generate. When datasets do not enforce balanced demographics, the predictions will be biased toward the more represented class, while others will be neglected. We focus on how these issues can lead to harmful bias for zero-shot image classification, and explore how to combat these issues in demographic bias. We propose Diverse Demographic Data Generation (D3G), a training-free, zero-shot method of boosting classification accuracy while reducing demographic bias in pre-trained multimodal models. With this method, we utilize CLIP as our base multimodal model and Stable Diffusion XL as our generative model. We demonstrate that providing diverse demographic data at inference time improves performance for these models, and explore the impact of individual demographics on the resulting accuracy metric.
Authors: Tian Liu, Anwesha Basu, James Caverlee, Shu Kong
Abstract: Visual Species Recognition (VSR) is pivotal to biodiversity assessment and conservation, evolution research, and ecology and ecosystem management. Training a machine-learned model for VSR typically requires vast amounts of annotated images. Yet, species-level annotation demands domain expertise, making it realistic for domain experts to annotate only a few examples. These limited labeled data motivate training an ''expert'' model via few-shot learning (FSL). Meanwhile, advanced Large Multimodal Models (LMMs) have demonstrated prominent performance on general recognition tasks. It is straightforward to ask whether LMMs excel in the highly specialized VSR task and whether they outshine FSL expert models. Somewhat surprisingly, we find that LMMs struggle in this task, despite using various established prompting techniques. LMMs even significantly underperform FSL expert models, which are as simple as finetuning a pretrained visual encoder on the few-shot images. However, our in-depth analysis reveals that LMMs can effectively post-hoc correct the expert models' incorrect predictions. Briefly, given a test image, when prompted with the top predictions from an FSL expert model, LMMs can recover the ground-truth label. Building on this insight, we derive a simple method called Post-hoc Correction (POC), which prompts an LMM to re-rank the expert model's top predictions using enriched prompts that include softmax confidence scores and few-shot visual examples. Across five challenging VSR benchmarks, POC outperforms prior art of FSL by +6.4% in accuracy without extra training, validation, or manual intervention. Importantly, POC generalizes to different pretrained backbones and LMMs, serving as a plug-and-play module to significantly enhance existing FSL methods.
Authors: Abiel Kim
Abstract: It has been demonstrated both theoretically and empirically that the ReLU MLP tends to extrapolate linearly for an out-of-distribution evaluation point. The machine learning literature provides ample analysis with respect to the mechanisms to which linearity is induced. However, the analysis of extrapolation at the origin under the NTK regime remains a more unexplored special case. In particular, the infinite-dimensional feature map induced by the neural tangent kernel is not translationally invariant. This means that the study of an out-of-distribution evaluation point very far from the origin is not equivalent to the evaluation of a point very near the origin. And since the feature map is rotation invariant, these two special cases may represent the most canonically extreme bounds of ReLU NTK extrapolation. Ultimately, it is this loose recognition of the two special cases of extrapolation that motivate the discovery of quadratic extrapolation for an evaluation close to the origin.
Authors: Wei Guan, Jian Cao, Jinyu Cai, Qiqi Cai, Jianqi Gao, See-Kiong Ng
Abstract: Agentic Workflows (AWs) have emerged as a promising paradigm for solving complex tasks. However, the scalability of automating their generation is severely constrained by the high cost and latency of execution-based evaluation. Existing AW performance prediction methods act as surrogates but fail to simultaneously capture the intricate topological dependencies and the deep semantic logic embedded in AWs. To address this limitation, we propose GLOW, a unified framework for AW performance prediction that combines the graph-structure modeling capabilities of GNNs with the reasoning power of LLMs. Specifically, we introduce a graph-oriented LLM, instruction-tuned on graph tasks, to extract topologically aware semantic features, which are fused with GNN-encoded structural representations. A contrastive alignment strategy further refines the latent space to distinguish high-quality AWs. Extensive experiments on FLORA-Bench show that GLOW outperforms state-of-the-art baselines in prediction accuracy and ranking utility.
Authors: Zihao Wang, Wei Peng, Junming Zhang, Jian Li, Wenxin Fang
Abstract: Encrypted traffic classification aims to identify applications or services by analyzing network traffic data. One of the critical challenges is the continuous emergence of new applications, which generates Out-of-Distribution (OOD) traffic patterns that deviate from known categories and are not well represented by predefined models. Current approaches rely on predefined categories, which limits their effectiveness in handling unknown traffic types. Although some methods mitigate this limitation by simply classifying unknown traffic into a single "Other" category, they fail to make a fine-grained classification. In this paper, we propose a Two-stage Adaptive OOD classification Network (TAO-Net) that achieves accurate classification for both In-Distribution (ID) and OOD encrypted traffic. The method incorporates an innovative two-stage design: the first stage employs a hybrid OOD detection mechanism that integrates transformer-based inter-layer transformation smoothness and feature analysis to effectively distinguish between ID and OOD traffic, while the second stage leverages large language models with a novel semantic-enhanced prompt strategy to transform OOD traffic classification into a generation task, enabling flexible fine-grained classification without relying on predefined labels. Experiments on three datasets demonstrate that TAO-Net achieves 96.81-97.70% macro-precision and 96.77-97.68% macro-F1, outperforming previous methods that only reach 44.73-86.30% macro-precision, particularly in identifying emerging network applications.
Authors: Luis A. De la Fuente, Hernan A. Moreno, Laura V. Alvarez, Hoshin V. Gupta
Abstract: Interpreting complex datasets remains a major challenge for scientists, particularly due to high dimensionality and collinearity among variables. We introduce a novel application of Kolmogorov-Arnold Networks (KANs) to enhance interpretability and parsimony beyond what traditional correlation analyses offer. We present two interpretable, color-coded visualization tools: the Pairwise KAN Matrix (PKAN) and the Multivariate KAN Contribution Matrix (MKAN). PKAN characterizes nonlinear associations between pairs of variables, while MKAN serves as a nonlinear feature-ranking tool that quantifies the relative contributions of inputs in predicting a target variable. These tools support pre-processing (e.g., feature selection, redundancy analysis) and post-processing (e.g., model explanation, physical insights) in model development workflows. Through experimental comparisons, we demonstrate that PKAN and MKAN yield more robust and informative results than Pearson Correlation and Mutual Information. By capturing the strength and functional forms of relationships, these matrices facilitate the discovery of hidden physical patterns and promote domain-informed model development.
Authors: Yoonpyo Lee
Abstract: Designing nuclear reactor cores requires navigating large discrete design spaces governed by complex neutronic interactions. Traditional deterministic, metaheuristic, and machine-learning-assisted methods search within fixed, human-defined configuration spaces, limiting their ability to discover fundamentally new design topologies. Here we introduce ReactorFold, a generative framework that reformulates fuel-assembly design as a sequence modeling problem for language models. Using Monte Carlo data, parameter-efficient fine-tuning, and Direct Preference Optimization (DPO), the model learns the latent structure of a pressurized-water-reactor assembly and generates candidate layouts in a single forward pass. Notably, the DPO-aligned model exhibits emergent design-space expansion: despite being trained exclusively on configurations with a fixed number of gadolinium burnable absorber (Gd) rods, it autonomously adjusts Gd inventory to satisfy strict power-peaking constraints. The model also discovers high-performing asymmetric configurations that challenge conventional symmetric loading heuristics, accessing design regimes inaccessible to conventional search methods and demonstrating that language models can internalize causal physical relationships and transcend human-imposed design constraints.
Authors: A. Quadir, M. Sajid, Mushir Akhtar, M. Tanveer
Abstract: Multi-view learning (MVL) is an emerging field in machine learning that focuses on improving generalization performance by leveraging complementary information from multiple perspectives or views. Various multi-view support vector machine (MvSVM) approaches have been developed, demonstrating significant success. Moreover, these models face challenges in effectively capturing decision boundaries in high-dimensional spaces using the kernel trick. They are also prone to errors and struggle with view inconsistencies, which are common in multi-view datasets. In this work, we introduce the multiview twin restricted kernel machine (TMvRKM), a novel model that integrates the strengths of kernel machines with the multiview framework, addressing key computational and generalization challenges associated with traditional kernel-based approaches. Unlike traditional methods that rely on solving large quadratic programming problems (QPPs), the proposed TMvRKM efficiently determines an optimal separating hyperplane through a regularized least squares approach, enhancing both computational efficiency and classification performance. The primal objective of TMvRKM includes a coupling term designed to balance errors across multiple views effectively. By integrating early and late fusion strategies, TMvRKM leverages the collective information from all views during training while remaining flexible to variations specific to individual views. The proposed TMvRKM model is rigorously tested on UCI, KEEL, and AwA benchmark datasets. Both experimental results and statistical analyses consistently highlight its exceptional generalization performance, outperforming baseline models in every scenario.
Authors: Varshini Krishnamurthy
Abstract: Industry 4.0 is growing quickly, which has changed smart production by encouraging the use of real-time tracking, machine learning, and AI-driven systems to make operations run more smoothly. The main focus of this dissertation is on creating and testing an intelligent production system for XRIT that solves important problems like energy management, predictive maintenance, and AI-powered decision support. Machine learning models are built into the system, such as the Random Forest Classifier for proactive maintenance and the Isolation Forest for finding outliers. These models help with decision-making and reducing downtime. Streamlit makes real-time data visualisation possible, giving workers access to dashboards that they can interact with and see real-time observations.The system was tested with fake data and is made to be scalable, so it can be used in real time in XRIT's production setting. Adding an AI-powered virtual assistant made with GPT-4 lets workers get real-time, useful information that makes complicated questions easier to answer and improves operational decisions. The testing shows that the system makes working efficiency, energy management, and the ability to plan repairs much better. Moving the system to real-time data merging and looking for other ways to make it better will be the main focus of future work.
Authors: Jahidul Arafat
Abstract: Federated learning enables collaborative model training across distributed data sources but suffers from slow convergence under non-IID data conditions. Existing solutions employ algorithmic modifications treating all client updates identically, ignoring semantic validity. We introduce Semantic-Constrained Federated Aggregation (SCFA), a theoretically-grounded framework incorporating domain knowledge constraints into distributed optimization. We prove SCFA achieves convergence rate O(1/sqrt(T) + rho) where rho represents constraint violation rate, establishing the first convergence theory for constraint-based federated learning. Our analysis shows constraints reduce effective data heterogeneity by 41% and improve privacy-utility tradeoffs through hypothesis space reduction by factor theta=0.37. Under (epsilon,delta)-differential privacy with epsilon=10, constraint regularization maintains utility within 3.7% of non-private baseline versus 12.1% degradation for standard federated learning, representing 2.7x improvement. We validate our framework on manufacturing predictive maintenance using Bosch production data with 1.18 million samples and 968 sensor features, constructing knowledge graphs encoding 3,000 constraints from ISA-95 and MASON ontologies. Experiments demonstrate 22% faster convergence, 41.3% model divergence reduction, and constraint violation thresholds where rho<0.05 maintains 90% optimal performance while rho>0.18 causes catastrophic failure. Our theoretical predictions match empirical observations with R^2>0.90 across convergence, privacy, and violation-performance relationships.
Authors: Zhengtao Jake Gan, Xiaoyu Xie
Abstract: Dimensionless learning is a data-driven framework for discovering dimensionless numbers and scaling laws from experimental measurements. This tutorial introduces the method, explaining how it transforms experimental data into compact physical laws that reveal compact dimensional invariance between variables. The approach combines classical dimensional analysis with modern machine learning techniques. Starting from measurements of physical quantities, the method identifies the fundamental ways to combine variables into dimensionless groups, then uses neural networks to discover which combinations best predict the experimental output. A key innovation is a regularization technique that encourages the learned coefficients to take simple, interpretable values like integers or half-integers, making the discovered laws both accurate and physically meaningful. We systematically investigate how measurement noise and discrete sampling affect the discovery process, demonstrating that the regularization approach provides robustness to experimental uncertainties. The method successfully handles cases with single or multiple dimensionless numbers, revealing how different but equivalent representations can capture the same underlying physics. Despite recent progress, key challenges remain, including managing the computational cost of identifying multiple dimensionless groups, understanding the influence of data characteristics, automating the selection of relevant input variables, and developing user-friendly tools for experimentalists. This tutorial serves as both an educational resource and a practical guide for researchers seeking to apply dimensionless learning to their experimental data.
Authors: Christopher Blum, Michael Neidlin
Abstract: Thrombosis in rotary blood pumps arises from complex flow conditions that remain difficult to translate into reliable and interpretable risk predictions using existing computational models. This limitation reflects an incomplete understanding of how specific flow features contribute to thrombus initiation and growth. This study introduces an interpretable machine learning framework for spatial thrombosis assessment based directly on computational fluid dynamics-derived flow features. A logistic regression (LR) model combined with a structured feature-selection pipeline is used to derive a compact and physically interpretable feature set, including nonlinear feature combinations. The framework is trained using spatial risk patterns from a validated, macro-scale thrombosis model for two representative scenarios. The model reproduces the labeled risk distributions and identifies distinct sets of flow features associated with increased thrombosis risk. When applied to a centrifugal pump, despite training on a single axial pump operating point, the model predicts plausible thrombosis-prone regions. These results show that interpretable machine learning can link local flow features to thrombosis risk while remaining computationally efficient and mechanistically transparent. The low computational cost enables rapid thrombogenicity screening without repeated or costly simulations. The proposed framework complements physics-based thrombosis modeling and provides a methodological basis for integrating interpretable machine learning into CFD-driven thrombosis analysis and device design workflows.
Authors: Kanxue Li, Yibing Zhan, Hua Jin, Chongchong Qi, Xu Lin, Baosheng Yu
Abstract: Intraoperative hypotension (IOH) poses significant surgical risks, but accurate prediction remains challenging due to patient-specific variability. While test-time adaptation (TTA) offers a promising approach for personalized prediction, the rarity of IOH events often leads to unreliable test-time training. To address this, we propose CSA-TTA, a novel Cross-Sample Augmented Test-Time Adaptation framework that enhances training by incorporating hypotension events from other individuals. Specifically, we first construct a cross-sample bank by segmenting historical data into hypotensive and non-hypotensive samples. Then, we introduce a coarse-to-fine retrieval strategy for building test-time training data: we initially apply K-Shape clustering to identify representative cluster centers and subsequently retrieve the top-K semantically similar samples based on the current patient signal. Additionally, we integrate both self-supervised masked reconstruction and retrospective sequence forecasting signals during training to enhance model adaptability to rapid and subtle intraoperative dynamics. We evaluate the proposed CSA-TTA on both the VitalDB dataset and a real-world in-hospital dataset by integrating it with state-of-the-art time series forecasting models, including TimesFM and UniTS. CSA-TTA consistently enhances performance across settings-for instance, on VitalDB, it improves Recall and F1 scores by +1.33% and +1.13%, respectively, under fine-tuning, and by +7.46% and +5.07% in zero-shot scenarios-demonstrating strong robustness and generalization.
Authors: Anshul Kumar, Gagan Raj Gupta, Manisha Chawla
Abstract: Large Language Models (LLMs) can perform many NLP tasks well, but fully fine-tuning them is expensive and requires a lot of memory. Parameter-Efficient Fine-Tuning (PEFT) methods such as LoRA reduce this cost by adding small low-rank updates to frozen model weights. However, these methods restrict the training to a limited subspace, which can sometimes reduce performance. For Small Language Models (SLMs), where efficiency gains matter even more, we introduce AdaGradSelect, an adaptive method that selects which transformer blocks to update based on gradients. Early observations showed that updating only the transformer blocks with the highest gradient norms can achieve performance close to full fine-tuning. Building on this insight, AdaGradSelect adaptively chooses which blocks to train. It uses a combination of Dirichlet-based sampling, which depends on how frequently blocks were updated in the past, and an epsilon-greedy exploration strategy. This lets the method explore different blocks in early training and gradually focus on the most important ones in later epochs. Experiments show that AdaGradSelect trains about 12 percent faster and uses 35 percent less GPU memory while delivering performance very close to full fine-tuning. On the GSM8K dataset, it outperforms LoRA (rank 256) by about 3 percent on average across models such as Qwen2.5-0.5B, LLaMA3.2-1B, and Phi4-mini-3.8B. It also achieves similar accuracy on the MATH dataset. Overall, AdaGradSelect provides a more effective and resource-efficient alternative to traditional fine-tuning methods.
Authors: M\'elissa Tamine, Otmane Sakhi, Benjamin Heymann
Abstract: Data is a critical asset for training large language models (LLMs), alongside compute resources and skilled workers. While some training data is publicly available, substantial investment is required to generate proprietary datasets, such as human preference annotations or to curate new ones from existing sources. As larger datasets generally yield better model performance, two natural questions arise. First, how can data owners make informed decisions about curation strategies and data sources investment? Second, how can multiple data owners collaboratively pool their resources to train superior models while fairly distributing the benefits? This problem, data valuation, which is not specific to large language models, has been addressed by the machine learning community through the lens of cooperative game theory, with the Shapley value being the prevalent solution concept. However, computing Shapley values is notoriously expensive for data valuation, typically requiring numerous model retrainings, which can become prohibitive for large machine learning models. In this work, we demonstrate that this computational challenge is dramatically simplified for LLMs trained with Direct Preference Optimization (DPO). We show how the specific mathematical structure of DPO enables scalable Shapley value computation. We believe this observation unlocks many applications at the intersection of data valuation and large language models.
Authors: M. Gorpinich (Valeo, PIMM Lab. ENSAM Institute of Technology), B. Moya (PIMM Lab. ENSAM Institute of Technology), S. Rodriguez (PIMM Lab. ENSAM Institute of Technology), F. Meraghni (PIMM Lab. ENSAM Institute of Technology), Y. Jaafra (Valeo), A. Briot (Valeo), M. Henner (Valeo), R. Leon (Valeo), F. Chinesta (PIMM Lab. ENSAM Institute of Technology, CNRS@CREATE LTD. Singapore)
Abstract: Simulating complex unsteady physical phenomena relies on detailed mathematical models, simulated for instance by using the Finite Element Method (FEM). However, these models often exhibit discrepancies from the reality due to unmodeled effects or simplifying assumptions. We refer to this gap as the ignorance model. While purely data-driven approaches attempt to learn full system behavior, they require large amounts of high-quality data across the entire spatial and temporal domain. In real-world scenarios, such information is unavailable, making full data-driven modeling unreliable. To overcome this limitation, we model of the ignorance component using a hybrid twin approach, instead of simulating phenomena from scratch. Since physics-based models approximate the overall behavior of the phenomena, the remaining ignorance is typically lower in complexity than the full physical response, therefore, it can be learned with significantly fewer data. A key difficulty, however, is that spatial measurements are sparse, also obtaining data measuring the same phenomenon for different spatial configurations is challenging in practice. Our contribution is to overcome this limitation by using Graph Neural Networks (GNNs) to represent the ignorance model. GNNs learn the spatial pattern of the missing physics even when the number of measurement locations is limited. This allows us to enrich the physics-based model with data-driven corrections without requiring dense spatial, temporal and parametric data. To showcase the performance of the proposed method, we evaluate this GNN-based hybrid twin on nonlinear heat transfer problems across different meshes, geometries, and load positions. Results show that the GNN successfully captures the ignorance and generalizes corrections across spatial configurations, improving simulation accuracy and interpretability, while minimizing data requirements.
Authors: Xinjie He, Chenggong Zhang
Abstract: Partial Differential Equations (PDEs) are central to modeling complex systems across physical, biological, and engineering domains, yet traditional numerical methods often struggle with high-dimensional or complex problems. Physics-Informed Neural Networks (PINNs) have emerged as an efficient alternative by embedding physics-based constraints into deep learning frameworks, but they face challenges in achieving high accuracy and handling complex boundary conditions. In this work, we extend the Time-Evolving Natural Gradient (TENG) framework to address Dirichlet boundary conditions, integrating natural gradient optimization with numerical time-stepping schemes, including Euler and Heun methods, to ensure both stability and accuracy. By incorporating boundary condition penalty terms into the loss function, the proposed approach enables precise enforcement of Dirichlet constraints. Experiments on the heat equation demonstrate the superior accuracy of the Heun method due to its second-order corrections and the computational efficiency of the Euler method for simpler scenarios. This work establishes a foundation for extending the framework to Neumann and mixed boundary conditions, as well as broader classes of PDEs, advancing the applicability of neural network-based solvers for real-world problems.
Authors: Ye Li, Jiahe Feng, Yuan Meng, Kangye Ji, Chen Tang, Xinwan Wen, Shutao Xia, Zhi Wang, Wenwu Zhu
Abstract: Diffusion Policy (DP) excels in embodied control but suffers from high inference latency and computational cost due to multiple iterative denoising steps. The temporal complexity of embodied tasks demands a dynamic and adaptable computation mode. Static and lossy acceleration methods, such as quantization, fail to handle such dynamic embodied tasks, while speculative decoding offers a lossless and adaptive yet underexplored alternative for DP. However, it is non-trivial to address the following challenges: how to match the base model's denoising quality at lower cost under time-varying task difficulty in embodied settings, and how to dynamically and interactively adjust computation based on task difficulty in such environments. In this paper, we propose Temporal-aware Reinforcement-based Speculative Diffusion Policy (TS-DP), the first framework that enables speculative decoding for DP with temporal adaptivity. First, to handle dynamic environments where task difficulty varies over time, we distill a Transformer-based drafter to imitate the base model and replace its costly denoising calls. Second, an RL-based scheduler further adapts to time-varying task difficulty by adjusting speculative parameters to maintain accuracy while improving efficiency. Extensive experiments across diverse embodied environments demonstrate that TS-DP achieves up to 4.17 times faster inference with over 94% accepted drafts, reaching an inference frequency of 25 Hz and enabling real-time diffusion-based control without performance degradation.
Authors: Samruddhi Baviskar
Abstract: We evaluate adversarial robustness in tabular machine learning models used in financial decision making. Using credit scoring and fraud detection data, we apply gradient based attacks and measure impacts on discrimination, calibration, and financial risk metrics. Results show notable performance degradation under small perturbations and partial recovery through adversarial training.
Authors: Avais Jan, Prakash Chourasia, Sarwan Ali, Murray Patterson
Abstract: Dimensionality reduction techniques are essential for visualizing and analyzing high-dimensional biological sequencing data. t-distributed Stochastic Neighbor Embedding (t-SNE) is widely used for this purpose, traditionally employing the Gaussian kernel to compute pairwise similarities. However, the Gaussian kernel's lack of data-dependence and computational overhead limit its scalability and effectiveness for categorical biological sequences. Recent work proposed the isolation kernel as an alternative, yet it may not optimally capture sequence similarities. In this study, we comprehensively evaluate nine different kernel functions for t-SNE applied to molecular sequences, using three embedding methods: One-Hot Encoding, Spike2Vec, and minimizers. Through both subjective visualization and objective metrics (including neighborhood preservation scores), we demonstrate that the cosine similarity kernel in general outperforms other kernels, including Gaussian and isolation kernels, achieving superior runtime efficiency and better preservation of pairwise distances in low-dimensional space. We further validate our findings through extensive classification and clustering experiments across six diverse biological datasets (Spike7k, Host, ShortRead, Rabies, Genome, and Breast Cancer), employing multiple machine learning algorithms and evaluation metrics. Our results show that kernel selection significantly impacts not only visualization quality but also downstream analytical tasks, with the cosine similarity kernel providing the most robust performance across different data types and embedding strategies, making it particularly suitable for large-scale biological sequence analysis.
Authors: Deaglan J. Bartlett, Harry Desmond, Pedro G. Ferreira, Gabriel Kronberger
Abstract: Symbolic regression (SR) has emerged as a powerful method for uncovering interpretable mathematical relationships from data, offering a novel route to both scientific discovery and efficient empirical modelling. This article introduces the Special Issue on Symbolic Regression for the Physical Sciences, motivated by the Royal Society discussion meeting held in April 2025. The contributions collected here span applications from automated equation discovery and emergent-phenomena modelling to the construction of compact emulators for computationally expensive simulations. The introductory review outlines the conceptual foundations of SR, contrasts it with conventional regression approaches, and surveys its main use cases in the physical sciences, including the derivation of effective theories, empirical functional forms and surrogate models. We summarise methodological considerations such as search-space design, operator selection, complexity control, feature selection, and integration with modern AI approaches. We also highlight ongoing challenges, including scalability, robustness to noise, overfitting and computational complexity. Finally we emphasise emerging directions, particularly the incorporation of symmetry constraints, asymptotic behaviour and other theoretical information. Taken together, the papers in this Special Issue illustrate the accelerating progress of SR and its growing relevance across the physical sciences.
Authors: Nuria Alina Chandra, Yucen Lily Li, Alan N. Amin, Alex Ali, Joshua Rollins, Sebastian W. Ober, Aniruddh Raghu, Andrew Gordon Wilson
Abstract: To model discrete sequences such as DNA, proteins, and language using diffusion, practitioners must choose between three major methods: diffusion in discrete space, Gaussian diffusion in Euclidean space, or diffusion on the simplex. Despite their shared goal, these models have disparate algorithms, theoretical structures, and tradeoffs: discrete diffusion has the most natural domain, Gaussian diffusion has more mature algorithms, and diffusion on the simplex in principle combines the strengths of the other two but in practice suffers from a numerically unstable stochastic processes. Ideally we could see each of these models as instances of the same underlying framework, and enable practitioners to switch between models for downstream applications. However previous theories have only considered connections in special cases. Here we build a theory unifying all three methods of discrete diffusion as different parameterizations of the same underlying process: the Wright-Fisher population genetics model. In particular, we find simplicial and Gaussian diffusion as two large-population limits. Our theory formally connects the likelihoods and hyperparameters of these models and leverages decades of mathematical genetics literature to unlock stable simplicial diffusion. Finally, we relieve the practitioner of balancing model trade-offs by demonstrating it is possible to train a single model that can perform diffusion in any of these three domains at test time. Our experiments show that Wright-Fisher simplicial diffusion is more stable and outperforms previous simplicial diffusion models on conditional DNA generation. We also show that we can train models on multiple domains at once that are competitive with models trained on any individual domain.
Authors: Lucas Monteiro Paes, Nivedha Sivakumar, Yinong Oliver Wang, Masha Fedzechkina Donaldson, Luca Zappella, Nicholas Apostoloff
Abstract: Generative models are often deployed to make decisions on behalf of users, such as vision-language models (VLMs) identifying which person in a room is a doctor to help visually impaired individuals. Yet, VLM decisions are influenced by the perceived demographic attributes of people in the input, which can lead to biased outcomes like failing to identify women as doctors. Moreover, when reducing bias leads to performance loss, users may have varying needs for balancing bias mitigation with overall model capabilities, highlighting the demand for methods that enable controllable bias reduction during inference. Activation steering is a popular approach for inference-time controllability that has shown potential in inducing safer behavior in large language models (LLMs). However, we observe that current steering methods struggle to correct biases, where equiprobable outcomes across demographic groups are required. To address this, we propose Direct Steering Optimization (DSO) which uses reinforcement learning to find linear transformations for steering activations, tailored to mitigate bias while maintaining control over model performance. We demonstrate that DSO achieves state-of-the-art trade-off between fairness and capabilities on both VLMs and LLMs, while offering practitioners inference-time control over the trade-off. Overall, our work highlights the benefit of designing steering strategies that are directly optimized to control model behavior, providing more effective bias intervention than methods that rely on pre-defined heuristics for controllability.
Authors: Tiancheng Gao, Scott C. Lowe, Brendan Furneaux, Angel X Chang, Graham W. Taylor
Abstract: Accurate taxonomic classification from DNA barcodes is a cornerstone of global biodiversity monitoring, yet fungi present extreme challenges due to sparse labelling and long-tailed taxa distributions. Conventional supervised learning methods often falter in this domain, struggling to generalize to unseen species and to capture the hierarchical nature of the data. To address these limitations, we introduce BarcodeMamba+, a foundation model for fungal barcode classification built on a powerful and efficient state-space model architecture. We employ a pretrain and fine-tune paradigm, which utilizes partially labelled data and we demonstrate this is substantially more effective than traditional fully-supervised methods in this data-sparse environment. During fine-tuning, we systematically integrate and evaluate a suite of enhancements--including hierarchical label smoothing, a weighted loss function, and a multi-head output layer from MycoAI--to specifically tackle the challenges of fungal taxonomy. Our experiments show that each of these components yields significant performance gains. On a challenging fungal classification benchmark with distinct taxonomic distribution shifts from the broad training set, our final model outperforms a range of existing methods across all taxonomic levels. Our work provides a powerful new tool for genomics-based biodiversity research and establishes an effective and scalable training paradigm for this challenging domain. Our code is publicly available at https://github.com/bioscan-ml/BarcodeMamba.
Authors: Jiashuo Fan, Paul Rosu, Aaron T. Wang, Michael Li, Lawrence Carin, Xiang Cheng
Abstract: There has been significant recent interest in understanding the capacity of Transformers for in-context learning (ICL), yet most theory focuses on supervised settings with explicitly labeled pairs. In practice, Transformers often perform well even when labels are sparse or absent, suggesting crucial structure within unlabeled contextual demonstrations. We introduce and study in-context semi-supervised learning (IC-SSL), where a small set of labeled examples is accompanied by many unlabeled points, and show that Transformers can leverage the unlabeled context to learn a robust, context-dependent representation. This representation enables accurate predictions and markedly improves performance in low-label regimes, offering foundational insights into how Transformers exploit unlabeled context for representation learning within the ICL framework.
Authors: Vegard Flovik
Abstract: Deep neural networks achieve impressive performance but remain difficult to interpret and control. We present SALVE (Sparse Autoencoder-Latent Vector Editing), a unified "discover, validate, and control" framework that bridges mechanistic interpretability and model editing. Using an $\ell_1$-regularized autoencoder, we learn a sparse, model-native feature basis without supervision. We validate these features with Grad-FAM, a feature-level saliency mapping method that visually grounds latent features in input data. Leveraging the autoencoder's structure, we perform precise and permanent weight-space interventions, enabling continuous modulation of both class-defining and cross-class features. We further derive a critical suppression threshold, $\alpha_{crit}$, quantifying each class's reliance on its dominant feature, supporting fine-grained robustness diagnostics. Our approach is validated on both convolutional (ResNet-18) and transformer-based (ViT-B/16) models, demonstrating consistent, interpretable control over their behavior. This work contributes a principled methodology for turning feature discovery into actionable model edits, advancing the development of transparent and controllable AI systems.
Authors: Dimitrios Danopoulos, Enrico Lupi, Chang Sun, Sebastian Dittmeier, Michael Kagan, Vladimir Loncar, Maurizio Pierini
Abstract: Efficient AI inference on AMD's Versal AI Engine (AIE) is challenging due to tightly coupled VLIW execution, explicit datapaths, and local memory management. Prior work focused on first-generation AIE kernel optimizations, without tackling full neural network execution across the 2D array. In this work, we present AIE4ML, the first comprehensive framework for converting AI models automatically into optimized firmware targeting the AIE-ML generation devices, also with forward compatibility for the newer AIE-MLv2 architecture. At the single-kernel level, we attain performance close to the architectural peak. At the graph and system levels, we provide a structured parallelization method that can scale across the 2D AIE-ML fabric and exploit its dedicated memory tiles to stay entirely on-chip throughout the model execution. As a demonstration, we designed a generalized and highly efficient linear-layer implementation with intrinsic support for fused bias addition and ReLU activation. Also, as our framework necessitates the generation of multi-layer implementations, our approach systematically derives deterministic, compact, and topology-optimized placements tailored to the physical 2D grid of the device through a novel graph placement and search algorithm. Finally, the framework seamlessly accepts quantized models imported from high-level tools such as hls4ml or PyTorch while preserving bit-exactness. In layer scaling benchmarks, we achieve up to 98.6% efficiency relative to the single-kernel baseline, utilizing 296 of 304 AIE tiles (97.4%) of the device with entirely on-chip data movement. With evaluations across real-world model topologies, we demonstrate that AIE4ML delivers GPU-class throughput under microsecond latency constraints, making it a practical companion for ultra-low-latency environments such as trigger systems in particle physics experiments.
Authors: Alexios Veskoukis, Dimitris Kalles
Abstract: Decision-tree methods are widely used on structured tabular data and are valued for interpretability across many sectors. However, published studies often list the predictors they use (for example age, diagnosis codes, location). Privacy laws increasingly regulate such data types. We use published decision-tree papers as a proxy for real-world use of legally governed data. We compile a corpus of decision-tree studies and assign each reported predictor to a regulated data category (for example health data, biometric identifiers, children's data, financial attributes, location traces, and government IDs). We then link each category to specific excerpts in European Union and United States privacy laws. We find that many reported predictors fall into regulated categories, with the largest shares in healthcare and clear differences across industries. We analyze prevalence, industry composition, and temporal patterns, and summarize regulation-aligned timing using each framework's reference year. Our evidence supports privacy-preserving methods and governance checks, and can inform ML practice beyond decision trees.
Authors: John Hateley, Sriram Narasimhan, Omid Abari
Abstract: This paper presents a novel, cost-effective, and scalable approach to track numerous assets distributed in forested environments using commodity Radio Frequency Identification (RFID) targeting wildfire response applications. Commodity RFID systems suffer from poor tag localization when dispersed in forested environments due to signal attenuation, multi-path effects and environmental variability. Current methods to address this issue via fingerprinting rely on dispersing tags at known locations {\em a priori}. In this paper, we address the case when it is not possible to tag known locations and show that it is possible to localize tags to accuracies comparable to global positioning systems (GPS) without such a constraint. For this, we propose Gaussian Process to model various environments solely based on RF signal response signatures and without the aid of additional sensors such as global positioning GPS or cameras, and match an unknown RF to the closest match in a model dictionary. We utilize a new weighted log-likelihood method to associate an unknown environment with the closest environment in a dictionary of previously modeled environments, which is a crucial step in being able to use our approach. Our results show that it is possible to achieve localization accuracies of the order of GPS, but with passive commodity RFID, which will allow the tracking of dozens of wildfire assets within the vicinity of mobile readers at-a-time simultaneously, does not require known positions to be tagged {\em a priori}, and can achieve localization at a fraction of the cost compared to GPS.
Authors: Caner Erden
Abstract: We propose Dynamic Rank Reinforcement Learning (DR-RL), a novel framework that adaptively optimizes the low-rank factorization of Multi-Head Self-Attention (MHSA) in Large Language Models (LLMs) through the integration of reinforcement learning and online matrix perturbation theory. While traditional low-rank approximations often rely on static rank assumptions--limiting their flexibility across diverse input contexts--our method dynamically selects ranks based on real-time sequence dynamics, layer-specific sensitivities, and hardware constraints. The core innovation lies in an RL agent that formulates rank selection as a sequential policy optimization problem, where the reward function strictly balances attention fidelity against computational latency. Crucially, we employ online matrix perturbation bounds to enable incremental rank updates, thereby avoiding the prohibitive cost of full decomposition during inference. Furthermore, the integration of a lightweight Transformer-based policy network and batched Singular Value Decomposition (SVD) operations ensures scalable deployment on modern GPU architectures. Experiments demonstrate that DR-RL maintains downstream accuracy statistically equivalent to full-rank attention while significantly reducing Floating Point Operations (FLOPs), particularly in long-sequence regimes (L > 4096). This work bridges the gap between adaptive efficiency and theoretical rigor in MHSA, offering a principled, mathematically grounded alternative to heuristic rank reduction techniques in resource-constrained deep learning. Source code and experiment logs are available at: https://github.com/canererden/DR_RL_Project
Authors: Allen Liu
Abstract: It is widely believed that complex machine learning models generally encode features through linear representations, but these features exist in superposition, making them challenging to recover. We study the following fundamental setting for learning features in superposition from black-box query access: we are given query access to a function \[ f(x)=\sum_{i=1}^n a_i\,\sigma_i(v_i^\top x), \] where each unit vector $v_i$ encodes a feature direction and $\sigma_i:\mathbb{R} \rightarrow \mathbb{R}$ is an arbitrary response function and our goal is to recover the $v_i$ and the function $f$. In learning-theoretic terms, superposition refers to the overcomplete regime, when the number of features is larger than the underlying dimension (i.e. $n > d$), which has proven especially challenging for typical algorithmic approaches. Our main result is an efficient query algorithm that, from noisy oracle access to $f$, identifies all feature directions whose responses are non-degenerate and reconstructs the function $f$. Crucially, our algorithm works in a significantly more general setting than all related prior results -- we allow for essentially arbitrary superpositions, only requiring that $v_i, v_j$ are not nearly identical for $i \neq j$, and general response functions $\sigma_i$. At a high level, our algorithm introduces an approach for searching in Fourier space by iteratively refining the search space to locate the hidden directions $v_i$.
Authors: Robert Stephany, William Michael Anderson, Youngsoo Choi
Abstract: Solving complex partial differential equations is vital in the physical sciences, but often requires computationally expensive numerical methods. Reduced-order models (ROMs) address this by exploiting dimensionality reduction to create fast approximations. While modern ROMs can solve parameterized families of PDEs, their predictive power degrades over long time horizons. We address this by (1) introducing a flexible, high-order, yet inexpensive finite-difference scheme and (2) proposing a Rollout loss that trains ROMs to make accurate predictions over arbitrary time horizons. We demonstrate our approach on the 2D Burgers equation.
Authors: Jason Weitz, Dmitri Demler, Benjamin Hawks, Nhan Tran, Javier Duarte
Abstract: Neural Architecture Search is a powerful approach for automating model design, but existing methods struggle to accurately optimize for real hardware performance, often relying on proxy metrics such as bit operations. We present Surrogate Neural Architecture Codesign Package (SNAC-Pack), an integrated framework that automates the discovery and optimization of neural networks focusing on FPGA deployment. SNAC-Pack combines Neural Architecture Codesign's multi-stage search capabilities with the Resource Utilization and Latency Estimator, enabling multi-objective optimization across accuracy, FPGA resource utilization, and latency without requiring time-intensive synthesis for each candidate model. We demonstrate SNAC-Pack on a high energy physics jet classification task, achieving 63.84% accuracy with resource estimation. When synthesized on a Xilinx Virtex UltraScale+ VU13P FPGA, the SNAC-Pack model matches baseline accuracy while maintaining comparable resource utilization to models optimized using traditional BOPs metrics. This work demonstrates the potential of hardware-aware neural architecture search for resource-constrained deployments and provides an open-source framework for automating the design of efficient FPGA-accelerated models.
Authors: Ruolei Zeng, Arun Sharma, Shuai An, Mingzhou Yang, Shengya Zhang, Licheng Liu, David Mulla, Shashi Shekhar
Abstract: Accurate and cost-effective quantification of the agroecosystem carbon cycle at decision-relevant scales is essential for climate mitigation and sustainable agriculture. However, both transfer learning and the exploitation of spatial variability in this field are challenging, as they involve heterogeneous data and complex cross-scale dependencies. Conventional approaches often rely on location-independent parameterizations and independent training, underutilizing transfer learning and spatial heterogeneity in the inputs, and limiting their applicability in regions with substantial variability. We propose FTBSC-KGML (Fine-Tuning-Based Site Calibration-Knowledge-Guided Machine Learning), a pretraining- and fine-tuning-based, spatial-variability-aware, and knowledge-guided machine learning framework that augments KGML-ag with a pretraining-fine-tuning process and site-specific parameters. Using a pretraining-fine-tuning process with remote-sensing GPP, climate, and soil covariates collected across multiple midwestern sites, FTBSC-KGML estimates land emissions while leveraging transfer learning and spatial heterogeneity. A key component is a spatial-heterogeneity-aware transfer-learning scheme, which is a globally pretrained model that is fine-tuned at each state or site to learn place-aware representations, thereby improving local accuracy under limited data without sacrificing interpretability. Empirically, FTBSC-KGML achieves lower validation error and greater consistency in explanatory power than a purely global model, thereby better capturing spatial variability across states. This work extends the prior SDSA-KGML framework.
Authors: Paul Seurin, Dean Price, Luis Nunez
Abstract: Microreactors, particularly heat-pipe microreactors (HPMRs), are compact, transportable, self-regulated power systems well-suited for access-challenged remote areas where costly fossil fuels dominate. However, they suffer from diseconomies of scale, and their financial viability remains unconvincing. One step in addressing this shortcoming is to design these reactors with comprehensive economic and physics analyses informing early-stage design iteration. In this work, we present a novel unifying geometric design optimization approach that accounts for techno-economic considerations. We start by generating random samples to train surrogate models, including Gaussian processes (GPs) and multi-layer perceptrons (MLPs). We then deploy these surrogates within a reinforcement learning (RL)-based optimization framework to optimize the levelized cost of electricity (LCOE), all the while imposing constraints on the fuel lifetime, shutdown margin (SDM), peak heat flux, and rod-integrated peaking factor. We study two cases: one in which the axial reflector cost is very high, and one in which it is inexpensive. We found that the operation and maintenance and capital costs are the primary contributors to the overall LCOE particularly the cost of the axial reflectors (for the first case) and the control drum materials. The optimizer cleverly changes the design parameters so as to minimize one of them while still satisfying the constraints, ultimately reducing the LCOE by more than 57% in both instances. A comprehensive integration of fuel and HP performance with multi-objective optimization is currently being pursued to fully understand the interaction between constraints and cost performance.
Authors: Ayush Jain, Rahul Kulkarni, Siyi Lin
Abstract: Big Data has become central to modern applications in finance, insurance, and cybersecurity, enabling machine learning systems to perform large-scale risk assessments and fraud detection. However, the increasing dependence on automated analytics introduces important concerns about transparency, regulatory compliance, and trust. This paper examines how explainable artificial intelligence (XAI) can be integrated into Big Data analytics pipelines for fraud detection and risk management. We review key Big Data characteristics and survey major analytical tools, including distributed storage systems, streaming platforms, and advanced fraud detection models such as anomaly detectors, graph-based approaches, and ensemble classifiers. We also present a structured review of widely used XAI methods, including LIME, SHAP, counterfactual explanations, and attention mechanisms, and analyze their strengths and limitations when deployed at scale. Based on these findings, we identify key research gaps related to scalability, real-time processing, and explainability for graph and temporal models. To address these challenges, we outline a conceptual framework that integrates scalable Big Data infrastructure with context-aware explanation mechanisms and human feedback. The paper concludes with open research directions in scalable XAI, privacy-aware explanations, and standardized evaluation methods for explainable fraud detection systems.
Authors: Shu Wan, Reepal Shah, John Sabo, Huan Liu, K. Sel\c{c}uk Candan
Abstract: Streamflow forecasting is crucial for water resource management and risk mitigation. While deep learning models have achieved strong predictive performance, they often overlook underlying physical processes, limiting interpretability and generalization. Recent causal learning approaches address these issues by integrating domain knowledge, yet they typically rely on fixed causal graphs that fail to adapt to data. We propose CauStream, a unified framework for causal spatiotemporal streamflow forecasting. CauSTream jointly learns (i) a runoff causal graph among meteorological forcings and (ii) a routing graph capturing dynamic dependencies across stations. We further establish identifiability conditions for these causal structures under a nonparametric setting. We evaluate CauSTream on three major U.S. river basins across three forecasting horizons. The model consistently outperforms prior state-of-the-art methods, with performance gaps widening at longer forecast windows, indicating stronger generalization to unseen conditions. Beyond forecasting, CauSTream also learns causal graphs that capture relationships among hydrological factors and stations. The inferred structures align closely with established domain knowledge, offering interpretable insights into watershed dynamics. CauSTream offers a principled foundation for causal spatiotemporal modeling, with the potential to extend to a wide range of scientific and environmental applications.
Authors: Shao-Ting Chiu, Aditya Nambiar, Ali Syed, Jonathan W. Siegel, Ulisses Braga-Neto
Abstract: In-context Learning (ICL) is the remarkable capability displayed by some machine learning models to learn from examples in a prompt, without any further weight updates. ICL had originally been thought to emerge from the self-attention mechanism in autoregressive transformer architectures. DeepOSets is a non-autoregressive, non-attention based neural architecture that combines set learning via the DeepSets architecture with operator learning via Deep Operator Networks (DeepONets). In a previous study, DeepOSets was shown to display ICL capabilities in supervised learning problems. In this paper, we show that the DeepOSets architecture, with the appropriate modifications, is a multi-operator in-context learner that can recover the solution operator of a new PDE, not seen during training, from example pairs of parameter and solution placed in a user prompt, without any weight updates. Furthermore, we show that DeepOSets is a universal uniform approximator over a class of continuous operators, which we believe is the first result of its kind in the literature of scientific machine learning. This means that a single DeepOSets architecture exists that approximates in-context any continuous operator in the class to any fixed desired degree accuracy, given an appropriate number of examples in the prompt. Experiments with Poisson and reaction-diffusion forward and inverse boundary-value problems demonstrate the ability of the proposed model to use in-context examples to predict accurately the solutions corresponding to parameter queries for PDEs not seen during training.
Authors: Saeed Mahloujifar, Narine Kokhlikyan, Chuan Guo, Kamalika Chaudhuri
Abstract: Image data collected in the wild often contains private information such as faces and license plates, and responsible data release must ensure that this information stays hidden. At the same time, released data should retain its usefulness for model-training. The standard method for private information obfuscation in images is Gaussian blurring. In this work, we show that practical implementations of Gaussian blurring are reversible enough to break privacy. We then take a closer look at the privacy-utility tradeoffs offered by three other obfuscation algorithms -- pixelization, pixelization and noise addition (DP-Pix), and cropping. Privacy is evaluated by reversal and discrimination attacks, while utility by the quality of the learnt representations when the model is trained on data with obfuscated faces. We show that the most popular industry-standard method, Gaussian blur is the least private of the four -- being susceptible to reversal attacks in its practical low-precision implementations. In contrast, pixelization and pixelization plus noise addition, when used at the right level of granularity, offer both privacy and utility for a number of computer vision tasks. We make our proposed methods together with suggested parameters available in a software package called Privacy Blur.
Authors: Sandeep Neela
Abstract: Market manipulation now routinely originates from coordinated social media campaigns, not isolated trades. Retail investors, regulators, and brokerages need tools that connect online narratives and coordination patterns to market behavior. We present AIMM, an AI-driven framework that fuses Reddit activity, bot and coordination indicators, and OHLCV market features into a daily AIMM Manipulation Risk Score for each ticker. The system uses a parquet-native pipeline with a Streamlit dashboard that allows analysts to explore suspicious windows, inspect underlying posts and price action, and log model outputs over time. Due to Reddit API restrictions, we employ calibrated synthetic social features matching documented event characteristics; market data (OHLCV) uses real historical data from Yahoo Finance. This release makes three contributions. First, we build the AIMM Ground Truth dataset (AIMM-GT): 33 labeled ticker-days spanning eight equities, drawing from SEC enforcement actions, community-verified manipulation cases, and matched normal controls. Second, we implement forward-walk evaluation and prospective prediction logging for both retrospective and deployment-style assessment. Third, we analyze lead times and show that AIMM flagged GME 22 days before the January 2021 squeeze peak. The current labeled set is small (33 ticker-days, 3 positive events), but results show preliminary discriminative capability and early warnings for the GME incident. We release the code, dataset schema, and dashboard design to support research on social media-driven market surveillance.
Authors: Hamed Ajorlou, Samuel Rey, Gonzalo Mateos, Geert Leus, Antonio G. Marques
Abstract: Learning the structure of directed acyclic graphs (DAGs) from observational data is a central problem in causal discovery, statistical signal processing, and machine learning. Under a linear Gaussian structural equation model (SEM) with equal noise variances, the problem is identifiable and we show that the ensemble precision matrix of the observations exhibits a distinctive structure that facilitates DAG recovery. Exploiting this property, we propose BUILD (Bottom-Up Inference of Linear DAGs), a deterministic stepwise algorithm that identifies leaf nodes and their parents, then prunes the leaves by removing incident edges to proceed to the next step, exactly reconstructing the DAG from the true precision matrix. In practice, precision matrices must be estimated from finite data, and ill-conditioning may lead to error accumulation across BUILD steps. As a mitigation strategy, we periodically re-estimate the precision matrix (with less variables as leaves are pruned), trading off runtime for enhanced robustness. Reproducible results on challenging synthetic benchmarks demonstrate that BUILD compares favorably to state-of-the-art DAG learning algorithms, while offering an explicit handle on complexity.
Authors: Lulu Xue, Shengshan Hu, Linqiang Qian, Peijin Guo, Yechao Zhang, Minghui Li, Yanjun Zhang, Dayong Ye, Leo Yu Zhang
Abstract: Machine unlearning is a newly popularized technique for removing specific training data from a trained model, enabling it to comply with data deletion requests. While it protects the rights of users requesting unlearning, it also introduces new privacy risks. Prior works have primarily focused on the privacy of data that has been unlearned, while the risks to retained data remain largely unexplored. To address this gap, we focus on the privacy risks of retained data and, for the first time, reveal the vulnerabilities introduced by machine unlearning under the dual-view setting, where an adversary can query both the original and the unlearned models. From an information-theoretic perspective, we introduce the concept of {privacy knowledge gain} and demonstrate that the dual-view setting allows adversaries to obtain more information than querying either model alone, thereby amplifying privacy leakage. To effectively demonstrate this threat, we propose DVIA, a Dual-View Inference Attack, which extracts membership information on retained data using black-box queries to both models. DVIA eliminates the need to train an attack model and employs a lightweight likelihood ratio inference module for efficient inference. Experiments across different datasets and model architectures validate the effectiveness of DVIA and highlight the privacy risks inherent in the dual-view setting.
Authors: Prime Intellect Team, Mika Senghaas, Fares Obeid, Sami Jaghouar, William Brown, Jack Min Ong, Daniel Auras, Matej Sirovatka, Jannik Straube, Andrew Baker, Sebastian M\"uller, Justus Mattern, Manveer Basra, Aiman Ismail, Dominik Scherm, Cooper Miller, Ameen Patel, Simon Kirsten, Mario Sieg, Christian Reetz, Kemal Erdem, Vincent Weisser, Johannes Hagemann
Abstract: We present INTELLECT-3, a 106B-parameter Mixture-of-Experts model (12B active) trained with large-scale reinforcement learning on our end-to-end RL infrastructure stack. INTELLECT-3 achieves state of the art performance for its size across math, code, science and reasoning benchmarks, outperforming many larger frontier models. We open-source the model together with the full infrastructure stack used to create it, including RL frameworks, complete recipe, and a wide collection of environments, built with the verifiers library, for training and evaluation from our Environments Hub community platform. Built for this effort, we introduce prime-rl, an open framework for large-scale asynchronous reinforcement learning, which scales seamlessly from a single node to thousands of GPUs, and is tailored for agentic RL with first-class support for multi-turn interactions and tool use. Using this stack, we run both SFT and RL training on top of the GLM-4.5-Air-Base model, scaling RL training up to 512 H200s with high training efficiency.
Authors: Jaeho Yang, Kijung Yoon
Abstract: Early and accessible detection of Alzheimer's disease (AD) remains a critical clinical challenge, and cube-copying tasks offer a simple yet informative assessment of visuospatial function. This work proposes a multimodal framework that converts hand-drawn cube sketches into graph-structured representations capturing geometric and topological properties, and integrates these features with demographic information and neuropsychological test (NPT) scores for AD classification. Cube drawings are modeled as graphs with node features encoding spatial coordinates, local graphlet-based topology, and angular geometry, which are processed using graph neural networks and fused with age, education, and NPT features in a late-fusion model. Experimental results show that graph-based representations provide a strong unimodal baseline and substantially outperform pixel-based convolutional models, while multimodal integration further improves performance and robustness to class imbalance. SHAP-based interpretability analysis identifies specific graphlet motifs and geometric distortions as key predictors, closely aligning with clinical observations of disorganized cube drawings in AD. Together, these results establish graph-based analysis of cube copying as an interpretable, non-invasive, and scalable approach for Alzheimer's disease screening.
Authors: Jianping Mei, Siqi Ai, Ye Yuan
Abstract: Spatial transcriptomics enables genome-wide expression analysis within native tissue context, yet identifying spatial domains remains challenging due to complex gene-spatial interactions. Existing methods typically process spatial and feature views separately, fusing only at output level - an "encode-separately, fuse-late" paradigm that limits multi-scale semantic capture and cross-view interaction. Accordingly, stMFG is proposed, a multi-scale interactive fusion graph network that introduces layer-wise cross-view attention to dynamically integrate spatial and gene features after each convolution. The model combines cross-view contrastive learning with spatial constraints to enhance discriminability while maintaining spatial continuity. On DLPFC and breast cancer datasets, stMFG outperforms state-of-the-art methods, achieving up to 14% ARI improvement on certain slices.
Authors: Haishan Ye
Abstract: Rank-based zeroth-order (ZO) optimization -- which relies only on the ordering of function evaluations -- offers strong robustness to noise and monotone transformations, and underlies many successful algorithms such as CMA-ES, natural evolution strategies, and rank-based genetic algorithms. Despite its widespread use, the theoretical understanding of rank-based ZO methods remains limited: existing analyses provide only asymptotic insights and do not yield explicit convergence rates for algorithms selecting the top-$k$ directions. This work closes this gap by analyzing a simple rank-based ZO algorithm and establishing the first \emph{explicit}, and \emph{non-asymptotic} query complexities. For a $d$-dimension problem, if the function is $L$-smooth and $\mu$-strongly convex, the algorithm achieves $\widetilde{\mathcal O}\!\left(\frac{dL}{\mu}\log\!\frac{dL}{\mu\delta}\log\!\frac{1}{\varepsilon}\right)$ to find an $\varepsilon$-suboptimal solution, and for smooth nonconvex objectives it reaches $\mathcal O\!\left(\frac{dL}{\varepsilon}\log\!\frac{1}{\varepsilon}\right)$. Notation $\cO(\cdot)$ hides constant terms and $\widetilde{\mathcal O}(\cdot)$ hides extra $\log\log\frac{1}{\varepsilon}$ term. These query complexities hold with a probability at least $1-\delta$ with $0<\delta<1$. The analysis in this paper is novel and avoids classical drift and information-geometric techniques. Our analysis offers new insight into why rank-based heuristics lead to efficient ZO optimization.
Authors: Lorenzo Nava, Ye Chen, Maximillian Van Wyk de Vries
Abstract: Predicting geohazard runout is critical for protecting lives, infrastructure and ecosystems. Rapid mass flows, including landslides and avalanches, cause several thousand deaths across a wide range of environments, often travelling many kilometres from their source. The wide range of source conditions and material properties governing these flows makes their runout difficult to anticipate, particularly for downstream communities that may be suddenly exposed to severe impacts. Accurately predicting runout at scale requires models that are both physically realistic and computationally efficient, yet existing approaches face a fundamental speed-realism trade-off. Here we train a machine learning model to predict geohazard runout across representative real world terrains. The model predicts both flow extent and deposit thickness with high accuracy and 100 to 10,000 times faster computation than numerical solvers. It is trained on over 100,000 numerical simulations across over 10,000 real world digital elevation model chips and reproduces key physical behaviours, including avulsion and deposition patterns, while generalizing across different flow types, sizes and landscapes. Our results demonstrate that neural emulation enables rapid, spatially resolved runout prediction across diverse real world terrains, opening new opportunities for disaster risk reduction and impact-based forecasting. These results highlight neural emulation as a promising pathway for extending physically realistic geohazard modelling to spatial and temporal scales relevant for large scale early warning systems.
Authors: Xueqi Ma, Xingjun Ma, Sarah Monazam Erfani, Danilo Mandic, James Bailey
Abstract: Developing open-set classification methods capable of classifying in-distribution (ID) data while detecting out-of-distribution (OOD) samples is essential for deploying graph neural networks (GNNs) in open-world scenarios. Existing methods typically treat all OOD samples as a single class, despite real-world applications, especially high-stake settings such as fraud detection and medical diagnosis, demanding deeper insights into OOD samples, including their probable labels. This raises a critical question: can OOD detection be extended to OOD classification without true label information? To address this question, we propose a Coarse-to-Fine open-set Classification (CFC) framework that leverages large language models (LLMs) for graph datasets. CFC consists of three key components: a coarse classifier that uses LLM prompts for OOD detection and outlier label generation, a GNN-based fine classifier trained with OOD samples identified by the coarse classifier for enhanced OOD detection and ID classification, and refined OOD classification achieved through LLM prompts and post-processed OOD labels. Unlike methods that rely on synthetic or auxiliary OOD samples, CFC employs semantic OOD instances that are genuinely out-of-distribution based on their inherent meaning, improving interpretability and practical utility. Experimental results show that CFC improves OOD detection by ten percent over state-of-the-art methods on graph and text domains and achieves up to seventy percent accuracy in OOD classification on graph datasets.
Authors: Ruiyu Li, Peige Zhao, Guangxia Li, Pengcheng Wu, Xingyu Gao, Zhiqiang Xu
Abstract: One of many impediments to applying graph neural networks (GNNs) to large-scale real-world graph data is the challenge of centralized training, which requires aggregating data from different organizations, raising privacy concerns. Federated graph learning (FGL) addresses this by enabling collaborative GNN model training without sharing private data. However, a core challenge in FGL systems is the variation in local training data distributions among clients, known as the data heterogeneity problem. Most existing solutions suffer from two problems: (1) The typical optimizer based on empirical risk minimization tends to cause local models to fall into sharp valleys and weakens their generalization to out-of-distribution graph data. (2) The prevalent dimensional collapse in the learned representations of local graph data has an adverse impact on the classification capacity of the GNN model. To this end, we formulate a novel optimization objective that is aware of the sharpness (i.e., the curvature of the loss surface) of local GNN models. By minimizing the loss function and its sharpness simultaneously, we seek out model parameters in a flat region with uniformly low loss values, thus improving the generalization over heterogeneous data. By introducing a regularizer based on the correlation matrix of local representations, we relax the correlations of representations generated by individual local graph samples, so as to alleviate the dimensional collapse of the learned model. The proposed \textbf{S}harpness-aware f\textbf{E}derated gr\textbf{A}ph \textbf{L}earning (SEAL) algorithm can enhance the classification accuracy and generalization ability of local GNN models in federated graph learning. Experimental studies on several graph classification benchmarks show that SEAL consistently outperforms SOTA FGL baselines and provides gains for more participants.
Authors: Jialiang Wang, Xueyan Bao, Hao Wu
Abstract: Second-order Latent Factor (SLF) model, a class of low-rank representation learning methods, has proven effective at extracting node-to-node interaction patterns from High-dimensional and Incomplete (HDI) data. However, its optimization is notoriously difficult due to its bilinear and non-convex nature. Sharpness-aware Minimization (SAM) has recently proposed to find flat local minima when minimizing non-convex objectives, thereby improving the generalization of representation-learning models. To address this challenge, we propose a Sharpness-aware SLF (SSLF) model. SSLF embodies two key ideas: (1) acquiring second-order information via Hessian-vector products; and (2) injecting a sharpness term into the curvature (Hessian) through the designed Hessian-vector products. Experiments on multiple industrial datasets demonstrate that the proposed model consistently outperforms state-of-the-art baselines.
Authors: Jinhao Zhang, Yunquan Zhang, Daning Chen
Abstract: Current mainstream post-training quantization methods for large language models typically apply a uniform quantization strategy across all network layers, overlooking the substantial differences in algorithmic suitability among layers. To address this limitation, we propose CKA Guided Modular Quantization, a fine-tuning-free, plug-and-play framework for algorithmic heterogeneous quantization. Our method independently evaluates multiple PTQ algorithms on each layer and employs Linear Centered Kernel Alignment (CKA) as a metric to automatically select the optimal quantization strategy per layer. The individually optimized strategies are then integrated to construct a hybrid quantized model. Experiments demonstrate that our approach consistently outperforms both uniform quantization baselines and state-of-the-art mixed-precision methods across mainstream LLMs including LLaMA and Qwen ,in terms of perplexity (PPL) and downstream task performance.
Authors: Taozhao Chen, Linghan Huang, Kim-Kwang Raymond Choo, Huaming Chen
Abstract: As large language models (LLMs) are increasingly adopted in safety-critical and regulated sectors, the retention of sensitive or prohibited knowledge introduces escalating risks, ranging from privacy leakage to regulatory non-compliance to to potential misuse, and so on. Recent studies suggest that machine unlearning can help ensure deployed models comply with evolving legal, safety, and governance requirements. However, current unlearning techniques assume clean separation between forget and retain datasets, which is challenging in operational settings characterized by highly entangled distributions. In such scenarios, perturbation-based methods often degrade general model utility or fail to ensure safety. To address this, we propose Selective Representation Misdirection for Unlearning (SRMU), a novel principled activation-editing framework that enforces feature-aware and directionally controlled perturbations. Unlike indiscriminate model weights perturbations, SRMU employs a structured misdirection vector with an activation importance map. The goal is to allow SRMU selectively suppresses harmful representations while preserving the utility on benign ones. Experiments are conducted on the widely used WMDP benchmark across low- and high-entanglement configurations. Empirical results reveal that SRMU delivers state-of-the-art unlearning performance with minimal utility losses, and remains effective under 20-30\% overlap where existing baselines collapse. SRMU provides a robust foundation for safety-driven model governance, privacy compliance, and controlled knowledge removal in the emerging LLM-based applications. We release the replication package at https://figshare.com/s/d5931192a8824de26aff.
Authors: Ruifeng Tan, Weixiang Hong, Jia Li, Jiaqiang Huang, Tong-Yi Zhang
Abstract: Early prediction of battery cycle life is essential for accelerating battery research, manufacturing, and deployment. Although machine learning methods have shown encouraging results, progress is hindered by data scarcity and heterogeneity arising from diverse aging conditions. In other fields, foundation models (FMs) trained on diverse datasets have achieved broad generalization through transfer learning, but no FMs have been reported for battery cycle life prediction yet. Here we present the Pretrained Battery Transformer (PBT), the first FM for battery life prediction, developed through domain-knowledge-encoded mixture-of-expert layers. Validated on the largest public battery life database, PBT learns transferable representations from 13 lithium-ion battery (LIB) datasets, outperforming existing models by an average of 19.8%. With transfer learning, PBT achieves state-of-the-art performance across 15 diverse datasets encompassing various operating conditions, formation protocols, and chemistries of LIBs. This work establishes a foundation model pathway for battery lifetime prediction, paving the way toward universal battery lifetime prediction systems.
Authors: Takuya Kanazawa
Abstract: Quantifying predictive uncertainty is essential for safe and trustworthy real-world AI deployment. Yet, fully nonparametric estimation of conditional distributions remains challenging for multivariate targets. We propose Tomographic Quantile Forests (TQF), a nonparametric, uncertainty-aware, tree-based regression model for multivariate targets. TQF learns conditional quantiles of directional projections $\mathbf{n}^{\top}\mathbf{y}$ as functions of the input $\mathbf{x}$ and the unit direction $\mathbf{n}$. At inference, it aggregates quantiles across many directions and reconstructs the multivariate conditional distribution by minimizing the sliced Wasserstein distance via an efficient alternating scheme with convex subproblems. Unlike classical directional-quantile approaches that typically produce only convex quantile regions and require training separate models for different directions, TQF covers all directions with a single model without imposing convexity restrictions. We evaluate TQF on synthetic and real-world datasets, and release the source code on GitHub.
Authors: Zhenjiang Zhao, Takahisa Toda, Takashi Kitamura
Abstract: This work focuses on quantitative verification of fairness in tree ensembles. Unlike traditional verification approaches that merely return a single counterexample when the fairness is violated, quantitative verification estimates the ratio of all counterexamples and characterizes the regions where they occur, which is important information for diagnosing and mitigating bias. To date, quantitative verification has been explored almost exclusively for deep neural networks (DNNs). Representative methods, such as DeepGemini and FairQuant, all build on the core idea of Counterexample-Guided Abstraction Refinement, a generic framework that could be adapted to other model classes. We extended the framework into a model-agnostic form, but discovered two limitations: (i) it can provide only lower bounds, and (ii) its performance scales poorly. Exploiting the discrete structure of tree ensembles, our work proposes an efficient quantification technique that delivers any-time upper and lower bounds. Experiments on five widely used datasets demonstrate its effectiveness and efficiency. When applied to fairness testing, our quantification method significantly outperforms state-of-the-art testing techniques.
Authors: Dhruv Deshmukh, Saurabh Goyal, Nipun Kwatra, Ramachandran Ramjee
Abstract: Attention is the dominant source of latency during long-context LLM inference, an increasingly popular workload with reasoning models and RAG. We propose Kascade, a training-free sparse attention method that leverages known observations such as 1) post-softmax attention is intrinsically sparse, and 2) the identity of high-weight keys is stable across nearby layers. Kascade computes exact Top-k indices in a small set of anchor layers, then reuses those indices in intermediate reuse layers. The anchor layers are selected algorithmically, via a dynamic-programming objective that maximizes cross-layer similarity over a development set, allowing easy deployment across models. The method incorporates efficient implementation constraints (e.g. tile-level operations), across both prefill and decode attention. The Top-k selection and reuse in Kascade is head-aware and we show in our experiments that this is critical for high accuracy. Kascade achieves up to 4.1x speedup in decode attention and 2.2x speedup in prefill attention over FlashAttention-3 baseline on H100 GPUs while closely matching dense attention accuracy on long-context benchmarks such as LongBench and AIME-24.
Authors: Ruifeng Xu, Liang He
Abstract: Effective irrigation and nitrogen fertilization have a significant impact on crop yield. However, existing research faces two limitations: (1) the high complexity of optimizing water-nitrogen combinations during crop growth and poor yield optimization results; and (2) the difficulty in quantifying mild stress signals and the delayed feedback, which results in less precise dynamic regulation of water and nitrogen and lower resource utilization efficiency. To address these issues, we propose a Nested Dual-Agent Reinforcement Learning (NDRL) method. The parent agent in NDRL identifies promising macroscopic irrigation and fertilization actions based on projected cumulative yield benefits, reducing ineffective explorationwhile maintaining alignment between objectives and yield. The child agent's reward function incorporates quantified Water Stress Factor (WSF) and Nitrogen Stress Factor (NSF), and uses a mixed probability distribution to dynamically optimize daily strategies, thereby enhancing both yield and resource efficiency. We used field experiment data from 2023 and 2024 to calibrate and validate the Decision Support System for Agrotechnology Transfer (DSSAT) to simulate real-world conditions and interact with NDRL. Experimental results demonstrate that, compared to the best baseline, the simulated yield increased by 4.7% in both 2023 and 2024, the irrigation water productivity increased by 5.6% and 5.1% respectively, and the nitrogen partial factor productivity increased by 6.3% and 1.0% respectively. Our method advances the development of cotton irrigation and nitrogen fertilization, providing new ideas for addressing the complexity and precision issues in agricultural resource management and for sustainable agricultural development.
Authors: Hao Tang, Jiongyu Zhu, Zimeng Feng, Hao Li, Chao Li
Abstract: Neural operators have emerged as powerful tools for learning mappings between function spaces, enabling efficient solutions to partial differential equations across varying inputs and domains. Despite the success, existing methods often struggle with non-periodic excitations, transient responses, and signals defined on irregular or non-Euclidean geometries. To address this, we propose a generalized operator learning framework based on a pole-residue decomposition enriched with exponential basis functions, enabling expressive modeling of aperiodic and decaying dynamics. Building on this formulation, we introduce the Geometric Laplace Neural Operator (GLNO), which embeds the Laplace spectral representation into the eigen-basis of the Laplace-Beltrami operator, extending operator learning to arbitrary Riemannian manifolds without requiring periodicity or uniform grids. We further design a grid-invariant network architecture (GLNONet) that realizes GLNO in practice. Extensive experiments on PDEs/ODEs and real-world datasets demonstrate our robust performance over other state-of-the-art models.
Authors: Filippo Zacchei, Paolo Conti, Attilio Alberto Frangi, Andrea Manzoni
Abstract: Inverse uncertainty quantification (UQ) tasks such as parameter estimation are computationally demanding whenever dealing with physics-based models, and typically require repeated evaluations of complex numerical solvers. When partial differential equations are involved, full-order models such as those based on the Finite Element Method can make traditional sampling approaches like Markov Chain Monte Carlo (MCMC) computationally infeasible. Although data-driven surrogate models may help reduce evaluation costs, their utility is often limited by the expense of generating high-fidelity data. In contrast, low-fidelity data can be produced more efficiently, although relying on them alone may degrade the accuracy of the inverse UQ solution. To address these challenges, we propose a Multi-Fidelity Delayed Acceptance scheme for Bayesian inverse problems. Extending the Multi-Level Delayed Acceptance framework, the method introduces multi-fidelity neural networks that combine the predictions of solvers of varying fidelity, with high fidelity evaluations restricted to an offline training stage. During the online phase, likelihood evaluations are obtained by evaluating the coarse solvers and passing their outputs to the trained neural networks, thereby avoiding additional high-fidelity simulations. This construction allows heterogeneous coarse solvers to be incorporated consistently within the hierarchy, providing greater flexibility than standard Multi-Level Delayed Acceptance. The proposed approach improves the approximation accuracy of the low fidelity solvers, leading to longer sub-chain lengths, better mixing, and accelerated posterior inference. The effectiveness of the strategy is demonstrated on two benchmark inverse problems involving (i) steady isotropic groundwater flow, (ii) an unsteady reaction-diffusion system, for which substantial computational savings are obtained.
Authors: Maeve Madigan, Parameswaran Kamalaruban, Glenn Moynihan, Tom Kempton, David Sutton, Stuart Burrell
Abstract: Multi-agent systems have demonstrated the ability to improve performance on a variety of predictive tasks by leveraging collaborative decision making. However, the lack of effective evaluation methodologies has made it difficult to estimate the risk of bias, making deployment of such systems unsafe in high stakes domains such as consumer finance, where biased decisions can translate directly into regulatory breaches and financial loss. To address this challenge, we need to develop fairness evaluation methodologies for multi-agent predictive systems and measure the fairness characteristics of these systems in the financial tabular domain. Examining fairness metrics using large-scale simulations across diverse multi-agent configurations, with varying communication and collaboration mechanisms, we reveal patterns of emergent bias in financial decision-making that cannot be traced to individual agent components, indicating that multi-agent systems may exhibit genuinely collective behaviors. Our findings highlight that fairness risks in financial multi-agent systems represent a significant component of model risk, with tangible impacts on tasks such as credit scoring and income estimation. We advocate that multi-agent decision systems must be evaluated as holistic entities rather than through reductionist analyses of their constituent components.
Authors: Jordan Abarca-Albores, Danna Cristina Guti\'errez Cabrera, Luis Antonio Salazar-Licea, Dante Ruiz-Robles, Jesus Alejandro Franco, Alberto-Jesus Perea-Moreno, David Mu\~noz-Rodr\'iguez, Quetzalcoatl Hernandez-Escobedo
Abstract: This paper presents a novel methodology for detecting faults in wind turbine blades using com-putational learning techniques. The study evaluates two models: the first employs logistic regression, which outperformed neural networks, decision trees, and the naive Bayes method, demonstrating its effectiveness in identifying fault-related patterns. The second model leverages clustering and achieves superior performance in terms of precision and data segmentation. The results indicate that clustering may better capture the underlying data characteristics compared to supervised methods. The proposed methodology offers a new approach to early fault detection in wind turbine blades, highlighting the potential of integrating different computational learning techniques to enhance system reliability. The use of accessible tools like Orange Data Mining underscores the practical application of these advanced solutions within the wind energy sector. Future work will focus on combining these methods to improve detection accuracy further and extend the application of these techniques to other critical components in energy infrastructure.
Authors: Roman Akramov, Artem Khamatullin, Svetlana Glazyrina, Maksim Kryzhanovskiy, Roman Ischenko
Abstract: Choosing the number of topics $T$ in Latent Dirichlet Allocation (LDA) is a key design decision that strongly affects both the statistical fit and interpretability of topic models. In this work, we formulate the selection of $T$ as a discrete black-box optimization problem, where each function evaluation corresponds to training an LDA model and measuring its validation perplexity. Under a fixed evaluation budget, we compare four families of optimizers: two hand-designed evolutionary methods - Genetic Algorithm (GA) and Evolution Strategy (ES) - and two learned, amortized approaches, Preferential Amortized Black-Box Optimization (PABBO) and Sharpness-Aware Black-Box Optimization (SABBO). Our experiments show that, while GA, ES, PABBO, and SABBO eventually reach a similar band of final perplexity, the amortized optimizers are substantially more sample- and time-efficient. SABBO typically identifies a near-optimal topic number after essentially a single evaluation, and PABBO finds competitive configurations within a few evaluations, whereas GA and ES require almost the full budget to approach the same region.
Authors: Shabnam Bagheri Marzijarani, Mohammad Zolfaghari, Hedieh Sajedi
Abstract: The Internet of Things (IoT) is a concept by which objects find identity and can communicate with each other in a network. One of the applications of the IoT is in the field of medicine, which is called the Internet of Medical Things (IoMT). Acute Lymphocytic Leukemia (ALL) is a type of cancer categorized as a hematic disease. It usually begins in the bone marrow due to the overproduction of immature White Blood Cells (WBCs or leukocytes). Since it has a high rate of spread to other body organs, it is a fatal disease if not diagnosed and treated early. Therefore, for identifying cancerous (ALL) cells in medical diagnostic laboratories, blood, as well as bone marrow smears, are taken by pathologists. However, manual examinations face limitations due to human error risk and time-consuming procedures. So, to tackle the mentioned issues, methods based on Artificial Intelligence (AI), capable of identifying cancer from non-cancer tissue, seem vital. Deep Neural Networks (DNNs) are the most efficient machine learning (ML) methods. These techniques employ multiple layers to extract higher-level features from the raw input. In this paper, a Convolutional Neural Network (CNN) is applied along with a new type of classifier, Higher Order Singular Value Decomposition (HOSVD), to categorize ALL and normal (healthy) cells from microscopic blood images. We employed the model on IoMT structure to identify leukemia quickly and safely. With the help of this new leukemia classification framework, patients and clinicians can have real-time communication. The model was implemented on the Acute Lymphoblastic Leukemia Image Database (ALL-IDB2) and achieved an average accuracy of %98.88 in the test step.
Authors: Pengfei Sun, Wenyu Jiang, Piew Yoong Chee, Paul Devos, Dick Botteldooren
Abstract: Quantised neural networks (QNNs) shrink models and reduce inference energy through low-bit arithmetic, yet most still depend on a running statistics batch normalisation (BN) layer, preventing true integer-only deployment. Prior attempts remove BN by parameter folding or tailored initialisation; while helpful, they rarely recover BN's stability and accuracy and often impose bespoke constraints. We present a BN-free, fully integer QNN trained via a progressive, layer-wise distillation scheme that slots into existing low-bit pipelines. Starting from a pretrained BN-enabled teacher, we use layer-wise targets and progressive compensation to train a student that performs inference exclusively with integer arithmetic and contains no BN operations. On ImageNet with AlexNet, the BN-free model attains competitive Top-1 accuracy under aggressive quantisation. The procedure integrates directly with standard quantisation workflows, enabling end-to-end integer-only inference for resource-constrained settings such as edge and embedded devices.
Authors: Dani\"el Bot, Leland McInnes, Jan Aerts
Abstract: Clustering is a cornerstone of modern data analysis. Detecting clusters in exploratory data analyses (EDA) requires algorithms that make few assumptions about the data. Density-based clustering algorithms are particularly well-suited for EDA because they describe high-density regions, assuming only that a density exists. Applying density-based clustering algorithms in practice, however, requires selecting appropriate hyperparameters, which is difficult without prior knowledge of the data distribution. For example, DBSCAN requires selecting a density threshold, and HDBSCAN* relies on a minimum cluster size parameter. In this work, we propose Persistent Leaves Spatial Clustering for Applications with Noise (PLSCAN). This novel density-based clustering algorithm efficiently identifies all minimum cluster sizes for which HDBSCAN* produces stable (leaf) clusters. PLSCAN applies scale-space clustering principles and is equivalent to persistent homology on a novel metric space. We compare its performance to HDBSCAN* on several real-world datasets, demonstrating that it achieves a higher average ARI and is less sensitive to changes in the number of mutual reachability neighbours. Additionally, we compare PLSCAN's computational costs to k-Means, demonstrating competitive run-times on low-dimensional datasets. At higher dimensions, run times scale more similarly to HDBSCAN*.
Authors: Sullivan Castro, Artem Betlei, Thomas Di Martino, Nadir El Manouzi
Abstract: Modeling user purchase behavior is a critical challenge in display advertising systems, necessary for real-time bidding. The difficulty arises from the sparsity of positive user events and the stochasticity of user actions, leading to severe class imbalance and irregular event timing. Predictive systems usually rely on hand-crafted "counter" features, overlooking the fine-grained temporal evolution of user intent. Meanwhile, current sequential models extract direct sequential signal, missing useful event-counting statistics. We enhance deep sequential models with self-supervised pretraining strategies for display advertising. Especially, we introduce Abacus, a novel approach of predicting the empirical frequency distribution of user events. We further propose a hybrid objective unifying Abacus with sequential learning objectives, combining stability of aggregated statistics with the sequence modeling sensitivity. Experiments on two real-world datasets show that Abacus pretraining outperforms existing methods accelerating downstream task convergence, while hybrid approach yields up to +6.1% AUC compared to the baselines.
Authors: Barna P\'asztor, Thomas Kleine Buening, Andreas Krause
Abstract: We introduce Stackelberg Learning from Human Feedback (SLHF), a new framework for preference optimization. SLHF frames the alignment problem as a sequential-move game between two policies: a Leader, which commits to an action, and a Follower, which responds conditionally on the Leader's action. This approach decomposes preference optimization into a refinement problem for the Follower and an optimization problem against an adversary for the Leader. Unlike Reinforcement Learning from Human Feedback (RLHF), which assigns scalar rewards to actions, or Nash Learning from Human Feedback (NLHF), which seeks a simultaneous-move equilibrium, SLHF leverages the asymmetry of sequential play to capture richer preference structures. The sequential design of SLHF naturally enables inference-time refinement, as the Follower learns to improve the Leader's actions, and these refinements can be leveraged through iterative sampling. We compare the solution concepts of SLHF, RLHF, and NLHF, and lay out key advantages in consistency, data sensitivity, and robustness to intransitive preferences. Experiments on large language models demonstrate that SLHF achieves strong alignment across diverse preference datasets, scales from 0.5B to 8B parameters, and yields inference-time refinements that transfer across model families without further fine-tuning.
Authors: Liu Yang, Qiang Li, Luxiong Wen, Jian Yang
Abstract: With the rapid proliferation of edge computing, Radio Frequency Fingerprint Identification (RFFI) has become increasingly important for secure device authentication. However, practical deployment of deep learning-based RFFI models is hindered by a critical challenge: their performance often degrades significantly when applied across receivers with different hardware characteristics due to distribution shifts introduced by receiver variation. To address this, we investigate the source-data-free cross-receiver RFFI (SCRFFI) problem, where a model pretrained on labeled signals from a source receiver must adapt to unlabeled signals from a target receiver, without access to any source-domain data during adaptation. We first formulate a novel constrained pseudo-labeling-based SCRFFI adaptation framework, and provide a theoretical analysis of its generalization performance. Our analysis highlights a key insight: the target-domain performance is highly sensitive to the quality of the pseudo-labels generated during adaptation. Motivated by this, we propose Momentum Soft pseudo-label Source Hypothesis Transfer (MS-SHOT), a new method for SCRFFI that incorporates momentum-center-guided soft pseudo-labeling and enforces global structural constraints to encourage confident and diverse predictions. Notably, MS-SHOT effectively addresses scenarios involving label shift or unknown, non-uniform class distributions in the target domain -- a significant limitation of prior methods. Extensive experiments on real-world datasets demonstrate that MS-SHOT consistently outperforms existing approaches in both accuracy and robustness, offering a practical and scalable solution for source-data-free cross-receiver adaptation in RFFI.
Authors: Hao Liang, Xiaochen Ma, Zhou Liu, Zhen Hao Wong, Zhengyang Zhao, Zimo Meng, Runming He, Chengyu Shen, Qifeng Cai, Zhaoyang Han, Meiyi Qiang, Yalin Feng, Tianyi Bai, Zewei Pan, Ziyi Guo, Yizhen Jiang, Jingwen Deng, Qijie You, Peichao Lai, Tianyu Guo, Chi Hsu Tsai, Hengyi Feng, Rui Hu, Wenkai Yu, Junbo Niu, Bohan Zeng, Ruichuan An, Lu Ma, Jihao Huang, Yaowei Zheng, Conghui He, Linpeng Tang, Bin Cui, Weinan E, Wentao Zhang
Abstract: The rapidly growing demand for high-quality data in Large Language Models (LLMs) has intensified the need for scalable, reliable, and semantically rich data preparation pipelines. However, current practices remain dominated by ad-hoc scripts and loosely specified workflows, which lack principled abstractions, hinder reproducibility, and offer limited support for model-in-the-loop data generation. To address these challenges, we present DataFlow, a unified and extensible LLM-driven data preparation framework. DataFlow is designed with system-level abstractions that enable modular, reusable, and composable data transformations, and provides a PyTorch-style pipeline construction API for building debuggable and optimizable dataflows. The framework consists of nearly 200 reusable operators and six domain-general pipelines spanning text, mathematical reasoning, code, Text-to-SQL, agentic RAG, and large-scale knowledge extraction. To further improve usability, we introduce DataFlow-Agent, which automatically translates natural-language specifications into executable pipelines via operator synthesis, pipeline planning, and iterative verification. Across six representative use cases, DataFlow consistently improves downstream LLM performance. Our math, code, and text pipelines outperform curated human datasets and specialized synthetic baselines, achieving up to +3\% execution accuracy in Text-to-SQL over SynSQL, +7\% average improvements on code benchmarks, and 1--3 point gains on MATH, GSM8K, and AIME. Moreover, a unified 10K-sample dataset produced by DataFlow enables base models to surpass counterparts trained on 1M Infinity-Instruct data. These results demonstrate that DataFlow provides a practical and high-performance substrate for reliable, reproducible, and scalable LLM data preparation, and establishes a system-level foundation for future data-centric AI development.
Authors: Natnael Tilahun Sinshaw, Mengmei He, Tadesse K. Bahiru, Sudhir Kumar Mohapatra
Abstract: Text classification problems, such as gender classification from a blog, have been a well-matured research area that has been well studied using machine learning algorithms. It has several application domains in market analysis, customer recommendation, and recommendation systems. This study presents a comparative analysis of the widely used machine learning algorithms, namely Support Vector Machines (SVM), Naive Bayes (NB), Logistic Regression (LR), AdaBoost, XGBoost, and an SVM variant (SVM_R) with neuro-symbolic AI (NeSy). The paper also explores the effect of text representations such as TF-IDF, the Universal Sentence Encoder (USE), and RoBERTa. Additionally, various feature extraction techniques, including Chi-Square, Mutual Information, and Principal Component Analysis, are explored. Building on these, we introduce a comparative analysis of the machine learning and deep learning approaches in comparison to the NeSy. The experimental results show that the use of the NeSy approach matched strong MLP results despite a limited dataset. Future work on this research will expand the knowledge base, the scope of embedding types, and the hyperparameter configuration to further study the effectiveness of the NeSy approach.
Authors: John M. Statheros, Hairong Wang, Richard Klein
Abstract: The interpretation of chest X-rays (CXRs) poses significant challenges, particularly in achieving accurate multi-label pathology classification and spatial localization. These tasks demand different levels of annotation granularity but are frequently constrained by the scarcity of region-level (dense) annotations. We introduce CLARiTy (Class Localizing and Attention Refining Image Transformer), a vision transformer-based model for joint multi-label classification and weakly-supervised localization of thoracic pathologies. CLARiTy employs multiple class-specific tokens to generate discriminative attention maps, and a SegmentCAM module for foreground segmentation and background suppression using explicit anatomical priors. Trained on image-level labels from the NIH ChestX-ray14 dataset, it leverages distillation from a ConvNeXtV2 teacher for efficiency. Evaluated on the official NIH split, the CLARiTy-S-16-512 (a configuration of CLARiTy), achieves competitive classification performance across 14 pathologies, and state-of-the-art weakly-supervised localization performance on 8 pathologies, outperforming prior methods by 50.7%. In particular, pronounced gains occur for small pathologies like nodules and masses. The lower-resolution variant of CLARiTy, CLARiTy-S-16-224, offers high efficiency while decisively surpassing baselines, thereby having the potential for use in low-resource settings. An ablation study confirms contributions of SegmentCAM, DINO pretraining, orthogonal class token loss, and attention pooling. CLARiTy advances beyond CNN-ViT hybrids by harnessing ViT self-attention for global context and class-specific localization, refined through convolutional background suppression for precise, noise-reduced heatmaps.
Authors: Oliver Stritzel, Nick H\"uhnerbein, Simon Rauch, Itzel Zarate, Lukas Fleischmann, Moike Buck, Attila Lischka, Christian Frey
Abstract: In recent years, Predictive Process Mining (PPM) techniques based on artificial neural networks have evolved as a method for monitoring the future behavior of unfolding business processes and predicting Key Performance Indicators (KPIs). However, many PPM approaches often lack reproducibility, transparency in decision making, usability for incorporating novel datasets and benchmarking, making comparisons among different implementations very difficult. In this paper, we propose SPICE, a Python framework that reimplements three popular, existing baseline deep-learning-based methods for PPM in PyTorch, while designing a common base framework with rigorous configurability to enable reproducible and robust comparison of past and future modelling approaches. We compare SPICE to original reported metrics and with fair metrics on 11 datasets.
Authors: Rudra Dubey, Arpit Mani Tripathi, Archit Srivastava, Sarvpal Singh
Abstract: In actuality, phishing attacks remain one of the most prevalent cybersecurity risks in existence today, with malevolent actors constantly changing their strategies to successfully trick users. This paper presents an AI model for a phishing detection system that uses an ensemble approach to combine character-level Convolutional Neural Networks (CNN) and LightGBM with engineered features. Our system uses a character-level CNN to extract sequential features after extracting 36 lexical, structural, and domain-based features from the URLs. On a test dataset of 19,873 URLs, the ensemble model achieves an accuracy of 99.819 percent, precision of 100 percent, recall of 99.635 percent, and ROC-AUC of 99.947 percent. Through a FastAPI-based service with an intuitive user interface, the suggested system has been utilised to offer real-time detection. In contrast, the results demonstrate that the suggested solution performs better than individual models; LightGBM contributes 40 percent and character-CNN contributes 60 percent to the final prediction. The suggested method maintains extremely low false positive rates while doing a good job of identifying contemporary phishing techniques. Index Terms - Phishing detection, machine learning, deep learning, CNN, ensemble methods, cybersecurity, URL analysis
Authors: Yuriy N. Bakhvalov
Abstract: In a previous paper it was shown that a machine learning regression problem can be solved within the framework of random function theory, with the optimal kernel analytically derived from symmetry and indifference principles and coinciding with a polyharmonic spline. However, a direct application of that solution is limited by O(N^3) computational cost and by a breakdown of the original theoretical assumptions when the input space has excessive dimensionality. This paper proposes a cascade architecture built from packages of polyharmonic splines that simultaneously addresses scalability and is theoretically justified for problems with unknown intrinsic low dimensionality. Efficient matrix procedures are presented for forward computation and end-to-end differentiation through the cascade.
Authors: Lei Wang, Xin Tan, Mingwei Wang, Ying Zhang
Abstract: Recent selective state space models (SSMs), such as Mamba and Mamba-2, have demonstrated strong performance in sequence modeling owing to input-dependent selection mechanisms. However, these mechanisms lack theoretical grounding and cannot support context-aware selection from latent state dynamics. To address these limitations, we propose KOSS, a Kalman-optimal Selective State Space model that formulates selection as latent state uncertainty minimization. Derived from estimation theory, KOSS adopts a continuous-time latent update driven by a Kalman gain that dynamically modulates information propagation based on content and context, enabling a closed-loop, context-aware selectivity mechanism. To ensure stable computation and near-linear scalability, KOSS employs global spectral differentiation for frequency-domain derivative estimation, along with a segment-wise scan for hardware-efficient processing. On a selective copying task with distractors, KOSS achieves over 79\% accuracy while baselines drop below 20\%, demonstrating robust context-aware selection. Furthermore, across nine long-term forecasting benchmarks, KOSS reduces MSE by 2.92--36.23\% and consistently outperforms state-of-the-art models in both accuracy and stability. To assess real-world applicability, a case study on secondary surveillance radar (SSR) tracking confirms KOSS's robustness under irregular intervals and noisy conditions and demonstrates its effectiveness in real-world applications. Finally, supplementary experiments verify Kalman gain convergence and the frequency response of spectral differentiation, providing theoretical support for the proposed closed-loop design.
Authors: Wisnu Uriawan, Muhamad Veva Ramadhan, Firman Adi Nugraha, Hasbi Nur Wahid, M Dantha Arianvasya, Muhammad Zaki Alghifari
Abstract: The rapid digitalization of Hajj and Umrah services in Indonesia has significantly facilitated pilgrims but has concurrently opened avenues for digital fraud through counterfeit mobile applications. These fraudulent applications not only inflict financial losses but also pose severe privacy risks by harvesting sensitive personal data. This research aims to address this critical issue by implementing and evaluating machine learning algorithms to verify application authenticity automatically. Using a comprehensive dataset comprising both official applications registered with the Ministry of Religious Affairs and unofficial applications circulating on app stores, we compare the performance of three robust classifiers: Support Vector Machine (SVM), Random Forest (RF), and Na"ive Bayes (NB). The study utilizes a hybrid feature extraction methodology that combines Textual Analysis (TF-IDF) of application descriptions with Metadata Analysis of sensitive access permissions. The experimental results indicate that the SVM algorithm achieves the highest performance with an accuracy of 92.3%, a precision of 91.5%, and an F1-score of 92.0%. Detailed feature analysis reveals that specific keywords related to legality and high-risk permissions (e.g., READ PHONE STATE) are the most significant discriminators. This system is proposed as a proactive, scalable solution to enhance digital trust in the religious tourism sector, potentially serving as a prototype for a national verification system.
Authors: Nima Dehmamy, Benjamin Hoover, Bishwajit Saha, Leo Kozachkov, Jean-Jacques Slotine, Dmitry Krotov
Abstract: Generative Pre-trained Transformer (GPT) architectures are the most popular design for language modeling. Energy-based modeling is a different paradigm that views inference as a dynamical process operating on an energy landscape. We propose a minimal modification of the GPT setting to unify it with the EBM framework. The inference step of our model, which we call eNeRgy-GPT (NRGPT), is conceptualized as an exploration of the tokens on the energy landscape. We prove, and verify empirically, that under certain circumstances this exploration becomes gradient descent, although they don't necessarily lead to the best performing models. We demonstrate that our model performs well for simple language (Shakespeare dataset), algebraic ListOPS tasks, and richer settings such as OpenWebText language modeling. We also observe that our models may be more resistant to overfitting, doing so only during very long training.
Authors: Ingrid Amaranta Membrillo Solis, Maria van Rossem, Tristan Madeleine, Tetiana Orlova, Nina Podoliak, Giampaolo D'Alessandro, Jacek Brodzki, Malgosia Kaczmarek
Abstract: A complex system comprises multiple interacting entities whose interdependencies form a unified whole, exhibiting emergent behaviours not present in individual components. Examples include the human brain, living cells, soft matter, Earth's climate, ecosystems, and the economy. These systems exhibit high-dimensional, non-linear dynamics, making their modelling, classification, and prediction particularly challenging. Advances in information technology have enabled data-driven approaches to studying such systems. However, the sheer volume and complexity of spatio-temporal data often hinder traditional methods like dimensionality reduction, phase-space reconstruction, and attractor characterisation. This paper introduces a geometric framework for analysing spatio-temporal data from complex systems, grounded in the theory of vector fields over discrete measure spaces. We propose a two-parameter family of metrics suitable for data analysis and machine learning applications. The framework supports time-dependent images, image gradients, and real- or vector-valued functions defined on graphs and simplicial complexes. We validate our approach using data from numerical simulations of biological and physical systems on flat and curved domains. Our results show that the proposed metrics, combined with multidimensional scaling, effectively address key analytical challenges. They enable dimensionality reduction, mode decomposition, phase-space reconstruction, and attractor characterisation. Our findings offer a robust pathway for understanding complex dynamical systems, especially in contexts where traditional modelling is impractical but abundant experimental data are available.
Authors: Qian Wang, Zahra Yousefijamarani, Morgan Lindsay Heisler, Rongzhi Gu, Bai Xiaolong, Shan Yizhou, Wei Zhang, Wang Lan, Ying Xiong, Yong Zhang, Zhenan Fan
Abstract: Modern LLM applications such as deep-research assistants, coding agents, and Retrieval-Augmented Generation (RAG) systems, repeatedly process long prompt histories containing shared document or code chunks, creating significant pressure on the Key Value (KV) cache, which must operate within limited memory while sustaining high throughput and low latency. Prefix caching partially alleviates some of these costs by reusing KV cache for previously processed tokens, but limited by strict prefix matching. Position-independent caching (PIC) enables chunk-level reuse at arbitrary positions, but requires selective recomputation and positional-encoding (PE) adjustments. However, because these operations vary across queries, KV for the same chunk diverges across requests. Moreover, without page alignment, chunk KV layouts diverge in memory, preventing page sharing. These issues result in only modest HBM savings even when many requests reuse the same content. We present MEPIC, a memory-efficient PIC system that enables chunk KV reuse across positions, requests, and batches. MEPIC aligns chunk KV to paged storage, shifts recomputation from token- to block-level so only the first block is request-specific, removes positional encodings via Rotary Position Embedding (RoPE) fusion in the attention kernel, and makes remaining blocks fully shareable. These techniques eliminate most duplicate chunk KV in HBM, reducing usage by up to 2x over state-of-the-art PIC at comparable latency and accuracy, and up to 5x for long prompts, without any model changes.
Authors: Amit Jain, Richard Linares
Abstract: Neural network controllers increasingly demand millions of parameters, and language model approaches push into the billions. For embedded aerospace systems with strict power and latency constraints, this scaling is prohibitive. We present Tiny Recursive Control (TRC), a neural architecture based on a counterintuitive principle: capacity can emerge from iteration depth rather than parameter count. TRC applies compact networks (approximately 1.5M parameters) repeatedly through a two-level hierarchical latent structure, refining control sequences by simulating trajectories and correcting based on tracking error. Because the same weights process every refinement step, adding iterations increases computation without increasing memory. We evaluate TRC on nonlinear control problems including oscillator stabilization and powered descent with fuel constraints. Across these domains, TRC achieves near-optimal control costs while requiring only millisecond-scale inference on GPU and under 10~MB memory, two orders of magnitude smaller than language model baselines. These results demonstrate that recursive reasoning, previously confined to discrete tasks, transfers effectively to continuous control synthesis.
Authors: Yulun Jiang, Liangze Jiang, Damien Teney, Michael Moor, Maria Brbic
Abstract: Reinforcement learning (RL) has enabled the training of large language model (LLM) agents to interact with the environment and to solve multi-turn long-horizon tasks. However, the RL-trained agents often struggle in tasks that require active exploration and fail to efficiently adapt from trial-and-error experiences. In this paper, we present LaMer, a general Meta-RL framework that enables LLM agents to actively explore and learn from the environment feedback at test time. LaMer consists of two key components: (i) a cross-episode training framework to encourage exploration and long-term rewards optimization; and (ii) in-context policy adaptation via reflection, allowing the agent to adapt their policy from task feedback signal without gradient update. Experiments across diverse environments show that LaMer significantly improves performance over RL baselines, with 11%, 14%, and 19% performance gains on Sokoban, MineSweeper and Webshop, respectively. Moreover, LaMer also demonstrates better generalization to more challenging or previously unseen tasks compared to the RL-trained agents. Overall, our results demonstrate that Meta-RL provides a principled approach to induce exploration in language agents, enabling more robust adaptation to novel environments through learned exploration strategies.
Authors: Jiabin Xue
Abstract: Edge machine learning (Edge ML) enables training ML models using the vast data distributed across network edges. However, many existing approaches assume static models trained centrally and then deployed, making them ineffective against unseen data. To address this, Online Edge ML allows models to be trained directly on edge devices and updated continuously with new data. This paper explores a key challenge of Online Edge ML: "How to determine labels for truly future, unseen data points". We propose Knowledge Transformation (KT), a hybrid method combining Knowledge Distillation, Active Learning, and causal reasoning. In short, KT acts as the oracle in active learning by transforming knowledge from a teacher model to generate pseudo-labels for training a student model. To verify the validity of the method, we conducted simulation experiments with two setups: (1) using a less stable teacher model and (2) a relatively more stable teacher model. Results indicate that when a stable teacher model is given, the student model can eventually reach its expected maximum performance. KT is potentially beneficial for scenarios that meet the following circumstances: (1) when the teacher's task is generic, which means existing pre-trained models might be adequate for its task, so there will be no need to train the teacher model from scratch; and/or (2) when the label for the student's task is difficult or expensive to acquire.
Authors: Hesham G. Moussa, Aroosa Hameed, Arashmid Akhavain
Abstract: To cope with real-world dynamics, an intelligent system needs to incrementally acquire, update, and exploit knowledge throughout its lifetime. This ability, known as Continual learning, provides a foundation for AI systems to develop themselves adaptively. Catastrophic forgetting is a major challenge to the progress of Continual Learning approaches, where learning a new task usually results in a dramatic performance drop on previously learned ones. Many approaches have emerged to counteract the impact of CF. Most of the proposed approaches can be categorized into five classes: replay-based, regularization-based, optimization-based, representation-based, and architecture-based. In this work, we approach the problem from a different angle, specifically by considering the optimal sequencing of tasks as they are presented to the model. We investigate the role of task sequencing in mitigating CF and propose a method for determining the optimal task order. The proposed method leverages zero-shot scoring algorithms inspired by neural architecture search (NAS). Results demonstrate that intelligent task sequencing can substantially reduce CF. Moreover, when combined with traditional continual learning strategies, sequencing offers enhanced performance and robustness against forgetting. Additionally, the presented approaches can find applications in other fields, such as curriculum learning.
Authors: Astrid Brull, Sara Aguti, V\'eronique Bolduc, Ying Hu, Daniel M. Jimenez-Gutierrez, Enrique Zuazua, Joaquin Del-Rio, Oleksii Sliusarenko, Haiyan Zhou, Francesco Muntoni, Carsten G. B\"onnemann, Xabi Uribe-Etxebarria
Abstract: The application of Machine Learning (ML) to the diagnosis of rare diseases, such as collagen VI-related dystrophies (COL6-RD), is fundamentally limited by the scarcity and fragmentation of available data. Attempts to expand sampling across hospitals, institutions, or countries with differing regulations face severe privacy, regulatory, and logistical obstacles that are often difficult to overcome. The Federated Learning (FL) provides a promising solution by enabling collaborative model training across decentralized datasets while keeping patient data local and private. Here, we report a novel global FL initiative using the Sherpa.ai FL platform, which leverages FL across distributed datasets in two international organizations for the diagnosis of COL6-RD, using collagen VI immunofluorescence microscopy images from patient-derived fibroblast cultures. Our solution resulted in an ML model capable of classifying collagen VI patient images into the three primary pathogenic mechanism groups associated with COL6-RD: exon skipping, glycine substitution, and pseudoexon insertion. This new approach achieved an F1-score of 0.82, outperforming single-organization models (0.57-0.75). These results demonstrate that FL substantially improves diagnostic utility and generalizability compared to isolated institutional models. Beyond enabling more accurate diagnosis, we anticipate that this approach will support the interpretation of variants of uncertain significance and guide the prioritization of sequencing strategies to identify novel pathogenic variants.
Authors: Rahul Bhargava, Malene Hornstrup Jespersen, Emily Boardman Ndulue, Vivica Dsouza
Abstract: AI technologies have rapidly moved into business and research applications that involve large text corpora, including computational journalism research and newsroom settings. These models, trained on extant data from various sources, can be conceptualized as historical artifacts that encode decades-old attitudes and stereotypes. This paper investigates one such example trained on the broadly-used New York Times Annotated Corpus to create a multi-label classifier. Our use in research settings surfaced the concerning "blacks" thematic topic label. Through quantitative and qualitative means we investigate this label's use in the training corpus, what concepts it might be encoding in the trained classifier, and how those concepts impact our model use. Via the application of explainable AI methods, we find that the "blacks" label operates partially as a general "racism detector" across some minoritized groups. However, it performs poorly against expectations on modern examples such as COVID-19 era anti-Asian hate stories, and reporting on the Black Lives Matter movement. This case study of interrogating embedded biases in a model reveals how similar applications in newsroom settings can lead to unexpected outputs that could impact a wide variety of potential uses of any large language model-story discovery, audience targeting, summarization, etc. The fundamental tension this exposes for newsrooms is how to adopt AI-enabled workflow tools while reducing the risk of reproducing historical biases in news coverage.
Authors: Andrew Wagenmaker, Perry Dong, Raymond Tsao, Chelsea Finn, Sergey Levine
Abstract: Standard practice across domains from robotics to language is to first pretrain a policy on a large-scale demonstration dataset, and then finetune this policy, typically with reinforcement learning (RL), in order to improve performance on deployment domains. This finetuning step has proved critical in achieving human or super-human performance, yet while much attention has been given to developing more effective finetuning algorithms, little attention has been given to ensuring the pretrained policy is an effective initialization for RL finetuning. In this work we seek to understand how the pretrained policy affects finetuning performance, and how to pretrain policies in order to ensure they are effective initializations for finetuning. We first show theoretically that standard behavioral cloning (BC) -- which trains a policy to directly match the actions played by the demonstrator -- can fail to ensure coverage over the demonstrator's actions, a minimal condition necessary for effective RL finetuning. We then show that if, instead of exactly fitting the observed demonstrations, we train a policy to model the posterior distribution of the demonstrator's behavior given the demonstration dataset, we do obtain a policy that ensures coverage over the demonstrator's actions, enabling more effective finetuning. Furthermore, this policy -- which we refer to as the posterior behavioral cloning (PostBC) policy -- achieves this while ensuring pretrained performance is no worse than that of the BC policy. We then show that PostBC is practically implementable with modern generative models in robotic control domains -- relying only on standard supervised learning -- and leads to significantly improved RL finetuning performance on both realistic robotic control benchmarks and real-world robotic manipulation tasks, as compared to standard behavioral cloning.
Authors: Peter Chen, Xiaopeng Li, Ziniu Li, Wotao Yin, Xi Chen, Tianyi Lin
Abstract: This paper examines the exploration-exploitation trade-off in reinforcement learning with verifiable rewards (RLVR), a framework for improving the reasoning of Large Language Models (LLMs). Recent studies suggest that RLVR can elicit strong mathematical reasoning in LLMs through two seemingly paradoxical mechanisms: spurious rewards, which suppress exploitation by rewarding outcomes unrelated to the ground truth, and entropy minimization, which suppresses exploration by pushing the model toward more confident and deterministic outputs, highlighting a puzzling dynamic: both discouraging exploitation and discouraging exploration improve reasoning performance, yet the underlying principles that reconcile these effects remain poorly understood. We focus on two fundamental questions: (i) how policy entropy relates to performance, and (ii) whether spurious rewards yield gains, potentially through the interplay of clipping bias and model contamination. Our results show that clipping bias under spurious rewards reduces policy entropy, leading to more confident and deterministic outputs, while entropy minimization alone is insufficient for improvement. We further propose a reward-misalignment model explaining why spurious rewards can enhance performance beyond contaminated settings. Our findings clarify the mechanisms behind spurious-reward benefits and provide principles for more effective RLVR training.
Authors: Thiparat Chotibut, Oleg Evnin, Weerawit Horinouchi
Abstract: Training recurrent neuronal networks consisting of excitatory (E) and inhibitory (I) units with additive noise for working memory computation slows and diversifies inhibitory timescales, leading to improved task performance that is attributed to emergent marginally stable equilibria [PNAS 122 (2025) e2316745122]. Yet the link between trained network characteristics and their roles in shaping desirable dynamical landscapes remains unexplored. Here, we investigate the Jacobian matrices describing the dynamics near these equilibria and show that they are sparse, non-Hermitian rectangular-block matrices modified by heterogeneous synaptic decay timescales and activation-function gains. We specify a random matrix ensemble that faithfully captures the spectra of trained Jacobian matrices, arising from the inhibitory core - excitatory periphery network motif (pruned E weights, broadly distributed I weights) observed post-training. An analytic theory of this ensemble is developed using statistical field theory methods: a Hermitized resolvent representation of the spectral density processed with a supersymmetry-based treatment in the style of Fyodorov and Mirlin. In this manner, an analytic description of the spectral edge is obtained, relating statistical parameters of the Jacobians (sparsity, weight variances, E/I ratio, and the distributions of timescales and gains) to near-critical features of the equilibria essential for robust working memory computation.
Authors: Matteo Fasulo, Giusy Spacone, Thorir Mar Ingolfsson, Yawei Li, Luca Benini, Andrea Cossettini
Abstract: Surface electromyography (EMG) is a non-invasive sensing modality used in several domains, including biomechanics, rehabilitation, prosthetic control, and emerging human-machine interaction paradigms. Despite decades of use, significant challenges remain in achieving robust generalization across subjects, recording systems, and acquisition protocols. To tackle these challenges, foundation models (FMs) are gaining traction when targeting end-to-end applications based on EMG signals. Yet, existing EMG FMs remain limited to single downstream tasks and lack deployability on embedded platforms. In this work, we present TinyMyo, a lightweight FM based on a Transformer encoder architecture. The model is pre-trained in a self-supervised manner on publicly available datasets and achieves high reconstruction fidelity with only 3.6M parameters. With minimal task-specific head adaptations, the same backbone is used to tackle multiple downstream tasks, leveraging datasets acquired from diverse sensing locations and hardware platforms. We demonstrate generalization across hand gesture classification, hand kinematic regression, speech production and recognition, with performance comparable to or surpassing the state of the art (SoA), and model size below 5M parameters. We achieve SoA results compared to previous FM-based works on the NinaPro DB5 ($89.4\pm0.16\%$), UCI-EMG ($97.56\pm0.32\%$), and EPN-612 ($96.74\pm0.09\%$) datasets. We report, to the best of our knowledge, the first deployment of an EMG FM on an ultra-low-power microcontroller (GAP9), achieving an average power envelope of 36.45mW. By open-sourcing the pre-trained and the downstream task architectures (https://github.com/pulp-bio/BioFoundation), we aim to provide a flexible resource that can accelerate future research and serve as a common foundation for the EMG community.
Authors: Yijia Chen
Abstract: The integration of Deep Reinforcement Learning (DRL) and Evolutionary Computation (EC) is frequently hypothesized to be the "Holy Grail" of algorithmic trading, promising systems that adapt autonomously to non-stationary market regimes. This paper presents a rigorous post-mortem analysis of "Galaxy Empire," a hybrid framework coupling LSTM/Transformer-based perception with a genetic "Time-is-Life" survival mechanism. Deploying a population of 500 autonomous agents in a high-frequency cryptocurrency environment, we observed a catastrophic divergence between training metrics (Validation APY $>300\%$) and live performance (Capital Decay $>70\%$). We deconstruct this failure through a multi-disciplinary lens, identifying three critical failure modes: the overfitting of \textit{Aleatoric Uncertainty} in low-entropy time-series, the \textit{Survivor Bias} inherent in evolutionary selection under high variance, and the mathematical impossibility of overcoming microstructure friction without order-flow data. Our findings provide empirical evidence that increasing model complexity in the absence of information asymmetry exacerbates systemic fragility.
Authors: S. K. Rithvik
Abstract: We present Anubuddhi, a multi-agent AI system that designs and simulates quantum optics experiments from natural language prompts without requiring specialized programming knowledge. The system composes optical layouts by arranging components from a three-tier toolbox via semantic retrieval, then validates designs through physics simulation with convergent refinement. The architecture combines intent routing, knowledge-augmented generation, and dual-mode validation (QuTiP and FreeSim). We evaluated 13 experiments spanning fundamental optics (Hong-Ou-Mandel interference, Michelson/Mach-Zehnder interferometry, Bell states, delayed-choice quantum eraser), quantum information protocols (BB84 QKD, Franson interferometry, GHZ states, quantum teleportation, hyperentanglement), and advanced technologies (boson sampling, electromagnetically induced transparency, frequency conversion). The system achieves design-simulation alignment scores of 8--9/10, with simulations faithfully modeling intended physics. A critical finding distinguishes structural correctness from quantitative accuracy: high alignment confirms correct physics architecture, while numerical predictions require expert review. Free-form simulation outperformed constrained frameworks for 11/13 experiments, revealing that quantum optics diversity demands flexible mathematical representations. The system democratizes computational experiment design for research and pedagogy, producing strong initial designs users can iteratively refine through conversation.
Authors: Sharif Al Mamun, Rakib Hossain, Md. Jobayer Rahman, Malay Kumar Devnath, Farhana Afroz, Lisan Al Amin
Abstract: A Bayesian analytics framework that precisely quantifies uncertainty offers a significant advance for financial risk management. We develop an integrated approach that consistently enhances the handling of risk in market volatility forecasting, fraud detection, and compliance monitoring. Our probabilistic, interpretable models deliver reliable results: We evaluate the performance of one-day-ahead 95% Value-at-Risk (VaR) forecasts on daily S&P 500 returns, with a training period from 2000 to 2019 and an out-of-sample test period spanning 2020 to 2024. Formal tests of unconditional (Kupiec) and conditional (Christoffersen) coverage reveal that an LSTM baseline achieves near-nominal calibration. In contrast, a GARCH(1,1) model with Student-t innovations underestimates tail risk. Our proposed discount-factor DLM model produces a slightly liberal VaR estimate, with evidence of clustered violations. Bayesian logistic regression improves recall and AUC-ROC for fraud detection, and a hierarchical Beta state-space model provides transparent and adaptive compliance risk assessment. The pipeline is distinguished by precise uncertainty quantification, interpretability, and GPU-accelerated analysis, delivering up to 50x speedup. Remaining challenges include sparse fraud data and proxy compliance labels, but the framework enables actionable risk insights. Future expansion will extend feature sets, explore regime-switching priors, and enhance scalable inference.
Authors: Jamal Al-Karaki, Muhammad Al-Zafar Khan, Rand Derar Mohammad Al Athamneh
Abstract: The scarcity of cyberattack data hinders the development of robust intrusion detection systems. This paper introduces PHANTOM, a novel adversarial variational framework for generating high-fidelity synthetic attack data. Its innovations include progressive training, a dual-path VAE-GAN architecture, and domain-specific feature matching to preserve the semantics of attacks. Evaluated on 100,000 network traffic samples, models trained on PHANTOM data achieve 98% weighted accuracy on real attacks. Statistical analyses confirm that the synthetic data preserves authentic distributions and diversity. Limitations in generating rare attack types are noted, highlighting challenges with severe class imbalance. This work advances the generation of synthetic data for training robust, privacy-preserving detection systems.
Authors: Junchi Lu, Xinke Li, Yuheng Liu, Qi Alfred Chen
Abstract: The increasing use of generative models such as diffusion models for synthetic data augmentation has greatly reduced the cost of data collection and labeling in downstream perception tasks. However, this new data source paradigm may introduce important security concerns. This work investigates backdoor propagation in such emerging generative data supply chains, namely Data-Chain Backdoor (DCB). Specifically, we find that open-source diffusion models can become hidden carriers of backdoors. Their strong distribution-fitting ability causes them to memorize and reproduce backdoor triggers during generation, which are subsequently inherited by downstream models, resulting in severe security risks. This threat is particularly concerning under clean-label attack scenarios, as it remains effective while having negligible impact on the utility of the synthetic data. Furthermore, we discover an Early-Stage Trigger Manifestation (ESTM) phenomenon: backdoor trigger patterns tend to surface more explicitly in the early, high-noise stages of the diffusion model's reverse generation process before being subtly integrated into the final samples. Overall, this work reveals a previously underexplored threat in generative data pipelines and provides initial insights toward mitigating backdoor risks in synthetic data generation.
Authors: Yan Yang, George Bebis, Mircea Nicolescu
Abstract: Data scarcity and distribution shift pose major challenges for masked face detection and recognition. We propose a two-step generative data augmentation framework that combines rule-based mask warping with unpaired image-to-image translation using GANs, enabling the generation of realistic masked-face samples beyond purely synthetic transformations. Compared to rule-based warping alone, the proposed approach yields consistent qualitative improvements and complements existing GAN-based masked face generation methods such as IAMGAN. We introduce a non-mask preservation loss and stochastic noise injection to stabilize training and enhance sample diversity. Experimental observations highlight the effectiveness of the proposed components and suggest directions for future improvements in data-centric augmentation for face recognition tasks.
Authors: Shrinivass Arunachalam Balasubramanian
Abstract: User Interface (UI) optimization is essential in the digital era to enhance user satisfaction in web environments. Nevertheless, the existing UI optimization models had overlooked the Cross-Responsiveness (CR) assessment, affecting the user interaction efficiency. Consequently, this article proposes a dynamic web UI optimization through CR assessment using Finite Exponential Continuous State Machine (FECSM) and Quokka Nonlinear Difference Swarm Optimization Algorithm (QNDSOA). Initially, the design and user interaction related information is collected as well as pre-processed for min-max normalization. Next, the Human-Computer Interaction (HCI)-based features are extracted, followed by user behaviour pattern grouping. Meanwhile, the CR assessment is done using FECSM. Then, the proposed Bidirectional Gated Luong and Mish Recurrent Unit (BiGLMRU) is used to classify the User eXperience (UX) change type, which is labelled based on the User Interface Change Prediction Index (UICPI). Lastly, a novel QNDSOA is utilized to optimize the UI design with an average fitness of 98.5632%. Feedback monitoring is done after optimal deployment.
Authors: Sanjay Das, Swastik Bhattacharya, Shamik Kundu, Arnab Raha, Souvik Kundu, Kanad Basu
Abstract: State-space models (SSMs), exemplified by the Mamba architecture, have recently emerged as state-of-the-art sequence-modeling frameworks, offering linear-time scalability together with strong performance in long-context settings. Owing to their unique combination of efficiency, scalability, and expressive capacity, SSMs have become compelling alternatives to transformer-based models, which suffer from the quadratic computational and memory costs of attention mechanisms. As SSMs are increasingly deployed in real-world applications, it is critical to assess their susceptibility to both software- and hardware-level threats to ensure secure and reliable operation. Among such threats, hardware-induced bit-flip attacks (BFAs) pose a particularly severe risk by corrupting model parameters through memory faults, thereby undermining model accuracy and functional integrity. To investigate this vulnerability, we introduce RAMBO, the first BFA framework specifically designed to target Mamba-based architectures. Through experiments on the Mamba-1.4b model with LAMBADA benchmark, a cloze-style word-prediction task, we demonstrate that flipping merely a single critical bit can catastrophically reduce accuracy from 74.64% to 0% and increase perplexity from 18.94 to 3.75 x 10^6. These results demonstrate the pronounced fragility of SSMs to adversarial perturbations.
Authors: Sudhanshu Sekhar Tripathy, Bichitrananda Behera
Abstract: Network Intrusion Detection Systems (NIDS) are essential for securing networks by identifying and mitigating unauthorized activities indicative of cyberattacks. As cyber threats grow increasingly sophisticated, NIDS must evolve to detect both emerging threats and deviations from normal behavior. This study explores the application of machine learning (ML) methods to improve the NIDS accuracy through analyzing intricate structures in deep-featured network traffic records. Leveraging the 1999 KDD CUP intrusion dataset as a benchmark, this research evaluates and optimizes several ML algorithms, including Support Vector Machines (SVM), Na\"ive Bayes variants (MNB, BNB), Random Forest (RF), k-Nearest Neighbors (k-NN), Decision Trees (DT), AdaBoost, XGBoost, Logistic Regression (LR), Ridge Classifier, Passive-Aggressive (PA) Classifier, Rocchio Classifier, Artificial Neural Networks (ANN), and Perceptron (PPN). Initial evaluations without hyper-parameter optimization demonstrated suboptimal performance, highlighting the importance of tuning to enhance classification accuracy. After hyper-parameter optimization using grid and random search techniques, the SVM classifier achieved 99.12% accuracy with a 0.0091 False Alarm Rate (FAR), outperforming its default configuration (98.08% accuracy, 0.0123 FAR) and all other classifiers. This result confirms that SVM accomplishes the highest accuracy among the evaluated classifiers. We validated the effectiveness of all classifiers using a tenfold cross-validation approach, incorporating Recursive Feature Elimination (RFE) for feature selection to enhance the classifiers accuracy and efficiency. Our outcomes indicate that ML classifiers are both adaptable and reliable, contributing to enhanced accuracy in systems for detecting network intrusions.
Authors: Perry Abdulkadir
Abstract: Large language models (LLMs) are increasingly deployed behind safety guardrails such as system prompts and content filters, especially in settings where product teams cannot modify model weights. In practice these guardrails are typically hand-tuned, brittle, and difficult to reproduce. This paper studies a simple but practical alternative: treat safety guardrail design itself as a hyperparameter optimization problem over a frozen base model. Concretely, I wrap Mistral-7B-Instruct with modular jailbreak and malware system prompts plus a ModernBERT-based harmfulness classifier, then evaluate candidate configurations on three public benchmarks covering malware generation, classic jailbreak prompts, and benign user queries. Each configuration is scored using malware and jailbreak attack success rate, benign harmful-response rate, and end-to-end latency. A 48-point grid search over prompt combinations and filter modes establishes a baseline. I then run a black-box Optuna study over the same space and show that it reliably rediscovers the best grid configurations while requiring an order of magnitude fewer evaluations and roughly 8x less wall-clock time. The results suggest that viewing safety guardrails as tunable hyperparameters is a feasible way to harden black-box LLM deployments under compute and time constraints.
Authors: Kit Tempest-Walters
Abstract: AI Epidemiology is a framework for governing and explaining advanced AI systems by applying population-level surveillance methods to AI outputs. The approach mirrors the way in which epidemiologists enable public health interventions through statistical evidence before molecular mechanisms are understood. This bypasses the problem of model complexity which plagues current interpretability methods (such as SHAP and mechanistic interpretability) at the scale of deployed models. AI Epidemiology achieves this population-level surveillance by standardising capture of AI-expert interactions into structured assessment fields: risk level, alignment score, and accuracy score. These function as exposure variables which predict output failure through statistical associations, much like cholesterol and blood pressure act as exposure variables predicting cardiac events. Output-failure associations are subsequently validated against expert overrides and real-world outcomes. The framework places zero burden on experts and provides automatic audit trails by passively tracking expert convergence and divergence with AI recommendations. Since it analyses outputs rather than internal model computations, it also provides governance continuity when institutions update models and switch vendors. Finally, by providing reliability scores and semantic assessments (e.g. 'this recommendation resembles 500 cases overridden by experts due to guideline violations'), it enables experts and institutions to detect unreliable AI outputs before they cause harm. This democratises AI oversight by enabling domain experts to govern AI systems without requiring machine learning expertise.
Authors: Zibin Liu, Cheng Zhang, Xi Zhao, Yunfei Feng, Bingyu Bai, Dahu Feng, Erhu Feng, Yubin Xia, Haibo Chen
Abstract: Large Language Model (LLM) agents are increasingly deployed to automate complex workflows in mobile and desktop environments. However, current model-centric agent architectures struggle to self-evolve post-deployment: improving personalization, capability, and efficiency typically requires continuous model retraining/fine-tuning, which incurs prohibitive computational overheads and suffers from an inherent trade-off between model accuracy and inference efficiency. To enable iterative self-evolution without model retraining, we propose MOBIMEM, a memory-centric agent system. MOBIMEM first introduces three specialized memory primitives to decouple agent evolution from model weights: (1) Profile Memory uses a lightweight distance-graph (DisGraph) structure to align with user preferences, resolving the accuracy-latency trade-off in user profile retrieval; (2) Experience Memory employs multi-level templates to instantiate execution logic for new tasks, ensuring capability generalization; and (3) Action Memory records fine-grained interaction sequences, reducing the reliance on expensive model inference. Building upon this memory architecture, MOBIMEM further integrates a suite of OS-inspired services to orchestrate execution: a scheduler that coordinates parallel sub-task execution and memory operations; an agent record-and-replay (AgentRR) mechanism that enables safe and efficient action reuse; and a context-aware exception handling that ensures graceful recovery from user interruptions and runtime errors. Evaluation on AndroidWorld and top-50 apps shows that MOBIMEM achieves 83.1% profile alignment with 23.83 ms retrieval time (280x faster than GraphRAG baselines), improves task success rates by up to 50.3%, and reduces end-to-end latency by up to 9x on mobile devices.
Authors: Bingxue An, Tiffany M. Tang
Abstract: A plethora of dimension reduction methods have been developed to visualize high-dimensional data in low dimensions. However, different dimension reduction methods often output different and possibly conflicting visualizations of the same data. This problem is further exacerbated by the choice of hyperparameters, which may substantially impact the resulting visualization. To obtain a more robust and trustworthy dimension reduction output, we advocate for a consensus approach, which summarizes multiple visualizations into a single consensus dimension reduction visualization. Here, we leverage ideas from multi-view learning in order to identify the patterns that are most stable or shared across the many different dimension reduction visualizations, or views, and subsequently visualize this shared structure in a single low-dimensional plot. We demonstrate that this consensus visualization effectively identifies and preserves the shared low-dimensional data structure through both simulated and real-world case studies. We further highlight our method's robustness to the choice of dimension reduction method and hyperparameters -- a highly-desirable property when working towards trustworthy and reproducible data science.
Authors: Apurva Shet, Izzat Alsmadi
Abstract: Zero-day vulnerabilities represent some of the most critical threats in cybersecurity, as they correspond to previously unknown flaws in software or hardware that are actively exploited before vendors can develop and deploy patches. During this exposure window, affected systems remain defenseless, making zero-day attacks particularly damaging and difficult to mitigate. This study analyzes the Zero Day Initiative (ZDI) vulnerability disclosures reported between January and April 2024, Cole [2025] comprising a total of 415 vulnerabilities. The dataset includes vulnerability identifiers, Common Vulnerability Scoring System (CVSS) v3.0 scores, publication dates, and short textual descriptions. The primary objectives of this work are to identify trends in zero-day vulnerability disclosures, examine severity distributions across vendors, and investigate which vulnerability characteristics are most indicative of high severity. In addition, this study explores predictive modeling approaches for severity classification, comparing classical machine learning techniques with deep learning models using both structured metadata and unstructured textual descriptions. The findings aim to support improved patch prioritization strategies, more effective vulnerability management, and enhanced organizational preparedness against emerging zero-day threats.
Authors: Amgad Muneer, Kai Zhang, Ibraheem Hamdi, Rizwan Qureshi, Muhammad Waqas, Shereen Fouad, Hazrat Ali, Syed Muhammad Anwar, Jia Wu
Abstract: Foundation models (FMs) are driving a prominent shift in artificial intelligence across different domains, including biomedical imaging. These models are designed to move beyond narrow pattern recognition towards emulating sophisticated clinical reasoning, understanding complex spatial relationships, and integrating multimodal data with unprecedented flexibility. However, a critical gap exists between this potential and the current reality, where the clinical evaluation and deployment of FMs are hampered by significant challenges. Herein, we critically assess the current state-of-the-art, analyzing hype by examining the core capabilities and limitations of FMs in the biomedical domain. We also provide a taxonomy of reasoning, ranging from emulated sequential logic and spatial understanding to the integration of explicit symbolic knowledge, to evaluate whether these models exhibit genuine cognition or merely mimic surface-level patterns. We argue that a critical frontier lies beyond statistical correlation, in the pursuit of causal inference, which is essential for building robust models that understand cause and effect. Furthermore, we discuss the paramount issues in deployment stemming from trustworthiness, bias, and safety, dissecting the challenges of algorithmic bias, data bias and privacy, and model hallucinations. We also draw attention to the need for more inclusive, rigorous, and clinically relevant validation frameworks to ensure their safe and ethical application. We conclude that while the vision of autonomous AI-doctors remains distant, the immediate reality is the emergence of powerful technology and assistive tools that would benefit clinical practice. The future of FMs in biomedical imaging hinges not on scale alone, but on developing hybrid, causally aware, and verifiably safe systems that augment, rather than replace, human expertise.
Authors: Mohammad Waquas Usmani, Sankalpa Timilsina, Michael Zink, Susmit Shannigrahi
Abstract: Immersive formats such as 360{\deg} and 6DoF point cloud videos require high bandwidth and low latency, posing challenges for real-time AR/VR streaming. This work focuses on reducing bandwidth consumption and encryption/decryption delay, two key contributors to overall latency. We design a system that downsamples point cloud content at the origin server and applies partial encryption. At the client, the content is decrypted and upscaled using an ML-based super-resolution model. Our evaluation demonstrates a nearly linear reduction in bandwidth/latency, and encryption/decryption overhead with lower downsampling resolutions, while the super-resolution model effectively reconstructs the original full-resolution point clouds with minimal error and modest inference time.
Authors: Joel Mire, Maria Antoniak, Steven R. Wilson, Zexin Ma, Achyutarama R. Ganti, Andrew Piper, Maarten Sap
Abstract: Reading stories evokes rich interpretive, affective, and evaluative responses, such as inferences about narrative intent or judgments about characters. Yet, computational models of reader response are limited, preventing nuanced analyses. To address this gap, we introduce SocialStoryFrames, a formalism for distilling plausible inferences about reader response, such as perceived author intent, explanatory and predictive reasoning, affective responses, and value judgments, using conversational context and a taxonomy grounded in narrative theory, linguistic pragmatics, and psychology. We develop two models, SSF-Generator and SSF-Classifier, validated through human surveys (N=382 participants) and expert annotations, respectively. We conduct pilot analyses to showcase the utility of the formalism for studying storytelling at scale. Specifically, applying our models to SSF-Corpus, a curated dataset of 6,140 social media stories from diverse contexts, we characterize the frequency and interdependence of storytelling intents, and we compare and contrast narrative practices (and their diversity) across communities. By linking fine-grained, context-sensitive modeling with a generic taxonomy of reader responses, SocialStoryFrames enable new research into storytelling in online communities.
Authors: Sai Karthikey Pentapati, Gregoire Phillips, Alan Bovik
Abstract: Implicit Neural Representations (INRs) have been demonstrated to achieve state-of-the-art compression of a broad range of modalities such as images, videos, 3D surfaces, and audio. Most studies have focused on building neural counterparts of traditional implicit representations of 3D geometries, such as signed distance functions. However, the triangle mesh-based representation of geometry remains the most widely used representation in the industry, while building INRs capable of generating them has been sparsely studied. In this paper, we present a method for building compact INRs of zero-genus 3D manifolds. Our method relies on creating a spherical parameterization of a given 3D mesh - mapping the surface of a mesh to that of a unit sphere - then constructing an INR that encodes the displacement vector field defined continuously on its surface that regenerates the original shape. The compactness of our representation can be attributed to its hierarchical structure, wherein it first recovers the coarse structure of the encoded surface before adding high-frequency details to it. Once the INR is computed, 3D meshes of arbitrary resolution/connectivity can be decoded from it. The decoding can be performed in real time while achieving a state-of-the-art trade-off between reconstruction quality and the size of the compressed representations.
Authors: Ahmed Abdeljawad, Elena Cordero
Abstract: We develop a quantitative approximation theory for shallow neural networks using tools from time-frequency analysis. Working in weighted modulation spaces $M^{p,q}_m(\mathbf{R}^{d})$, we prove dimension-independent approximation rates in Sobolev norms $W^{n,r}(\Omega)$ for networks whose units combine standard activations with localized time-frequency windows. Our main result shows that for $f \in M^{p,q}_m(\mathbf{R}^{d})$ one can achieve \[ \|f - f_N\|_{W^{n,r}(\Omega)} \lesssim N^{-1/2}\,\|f\|_{M^{p,q}_m(\mathbf{R}^{d})}, \] on bounded domains, with explicit control of all constants. We further obtain global approximation theorems on $\mathbf{R}^{d}$ using weighted modulation dictionaries, and derive consequences for Feichtinger's algebra, Fourier-Lebesgue spaces, and Barron spaces. Numerical experiments in one and two dimensions confirm that modulation-based networks achieve substantially better Sobolev approximation than standard ReLU networks, consistent with the theoretical estimates.
Authors: Yuxuan Bao, J. Nathan Kutz
Abstract: Fisher information and Shannon entropy are fundamental tools for understanding and analyzing dynamical systems from complementary perspectives. They can characterize unknown parameters by quantifying the information contained in variables, or measure how different initial trajectories or temporal segments of a trajectory contribute to learning or inferring system dynamics. In this work, we leverage the Fisher Information Matrix (FIM) within the data-driven framework of {\em sparse identification of nonlinear dynamics} (SINDy). We visualize information patterns in chaotic and non-chaotic systems for both single trajectories and multiple initial conditions, demonstrating how information-based analysis can improve sampling efficiency and enhance model performance by prioritizing more informative data. The benefits of statistical bagging are further elucidated through spectral analysis of the FIM. We also illustrate how Fisher information and entropy metrics can promote data efficiency in three scenarios: when only a single trajectory is available, when a tunable control parameter exists, and when multiple trajectories can be freely initialized. As data-driven model discovery continues to gain prominence, principled sampling strategies guided by quantifiable information metrics offer a powerful approach for improving learning efficiency and reducing data requirements.
Authors: Evangelos Sariyanidi, John D. Herrington, Lisa Yankowitz, Pratik Chaudhari, Theodore D. Satterthwaite, Casey J. Zampella, Jeffrey S. Morris, Edward Gunning, Robert T. Schultz, Russell T. Shinohara, Birkan Tunc
Abstract: Measuring the statistical dependence between observed signals is a primary tool for scientific discovery. However, biological systems often exhibit complex non-linear interactions that currently cannot be captured without a priori knowledge or large datasets. We introduce a criterion for dependence, whereby two time series are deemed dependent if one can construct a classifier that distinguishes between temporally aligned vs. misaligned segments extracted from them. We show that this criterion, concurrence, is theoretically linked with dependence, and can become a standard approach for scientific analyses across disciplines, as it can expose relationships across a wide spectrum of signals (fMRI, physiological and behavioral data) without ad-hoc parameter tuning or large amounts of data.
Authors: Sidharth Kannan, Pooyan Goodarzi, Evangelos E. Papalexakis, Jonathan W. Richardson
Abstract: In recent years, graph neural networks (GNNs) have shown tremendous promise in solving problems in high energy physics, materials science, and fluid dynamics. In this work, we introduce a new application for GNNs in the physical sciences: instrumentation design. As a case study, we apply GNNs to simulate models of the Laser Interferometer Gravitational-Wave Observatory (LIGO) and show that they are capable of accurately capturing the complex optical physics at play, while achieving runtimes 815 times faster than state of the art simulation packages. We discuss the unique challenges this problem provides for machine learning models. In addition, we provide a dataset of high-fidelity optical physics simulations for three interferometer topologies, which can be used as a benchmarking suite for future work in this direction.
Authors: Hao Tang, Hanyu Liu, Alessandro Perelli, Xi Chen, Chao Li
Abstract: Diffusion MRI (dMRI) is a critical non-invasive technique to estimate fiber orientation distribution (FOD) for characterizing white matter integrity. Estimating FOD from single-shell low angular resolution dMRI (LAR-FOD) is limited by accuracy, whereas estimating FOD from multi-shell high angular resolution dMRI (HAR-FOD) requires a long scanning time, which limits its applicability. Diffusion models have shown promise in estimating HAR-FOD based on LAR-FOD. However, using diffusion models to efficiently generate HAR-FOD is challenging due to the large number of spherical harmonic (SH) coefficients in FOD. Here, we propose a 3D multi-channel patch diffusion model to predict HAR-FOD from LAR-FOD. We design the FOD-patch adapter by introducing the prior brain anatomy for more efficient patch-based learning. Furthermore, we introduce a voxel-level conditional coordinating module to enhance the global understanding of the model. We design the SH attention module to effectively learn the complex correlations of the SH coefficients. Our experimental results show that our method achieves the best performance in HAR-FOD prediction and outperforms other state-of-the-art methods.
Authors: Thanh Dat Hoang, Thanh Tam Nguyen, Thanh Trung Huynh, Hongzhi Yin, Quoc Viet Hung Nguyen
Abstract: Most modern Text2SQL systems prompt large language models (LLMs) with entire schemas -- mostly column information -- alongside the user's question. While effective on small databases, this approach fails on real-world schemas that exceed LLM context limits, even for commercial models. The recent Spider 2.0 benchmark exemplifies this with hundreds of tables and tens of thousands of columns, where existing systems often break. Current mitigations either rely on costly multi-step prompting pipelines or filter columns by ranking them against user's question independently, ignoring inter-column structure. To scale existing systems, we introduce \toolname, an open-source, LLM-efficient schema filtering framework that compacts Text2SQL prompts by (i) ranking columns with a query-aware LLM encoder enriched with values and metadata, (ii) reranking inter-connected columns via a lightweight graph transformer over functional dependencies, and (iii) selecting a connectivity-preserving sub-schema with a Steiner-tree heuristic. Experiments on real datasets show that \toolname achieves near-perfect recall and higher precision than CodeS, SchemaExP, Qwen rerankers, and embedding retrievers, while maintaining sub-second median latency and scaling to schemas with 23,000+ columns. Our source code is available at https://github.com/thanhdath/grast-sql.
Authors: Jintao Zhang, Kaiwen Zheng, Kai Jiang, Haoxu Wang, Ion Stoica, Joseph E. Gonzalez, Jianfei Chen, Jun Zhu
Abstract: We introduce TurboDiffusion, a video generation acceleration framework that can speed up end-to-end diffusion generation by 100-200x while maintaining video quality. TurboDiffusion mainly relies on several components for acceleration: (1) Attention acceleration: TurboDiffusion uses low-bit SageAttention and trainable Sparse-Linear Attention (SLA) to speed up attention computation. (2) Step distillation: TurboDiffusion adopts rCM for efficient step distillation. (3) W8A8 quantization: TurboDiffusion quantizes model parameters and activations to 8 bits to accelerate linear layers and compress the model. In addition, TurboDiffusion incorporates several other engineering optimizations. We conduct experiments on the Wan2.2-I2V-14B-720P, Wan2.1-T2V-1.3B-480P, Wan2.1-T2V-14B-720P, and Wan2.1-T2V-14B-480P models. Experimental results show that TurboDiffusion achieves 100-200x speedup for video generation even on a single RTX 5090 GPU, while maintaining comparable video quality. The GitHub repository, which includes model checkpoints and easy-to-use code, is available at https://github.com/thu-ml/TurboDiffusion.
Authors: Sophia Seulkee Kang, Fran\c{c}ois-Xavier Briol, Toni Karvonen, Zonghao Chen
Abstract: This paper addresses the challenging computational problem of estimating intractable expectations over discrete domains. Existing approaches, including Monte Carlo and Russian Roulette estimators, are consistent but often require a large number of samples to achieve accurate results. We propose a novel estimator, \emph{BayesSum}, which is an extension of Bayesian quadrature to discrete domains. It is more sample efficient than alternatives due to its ability to make use of prior information about the integrand through a Gaussian process. We show this through theory, deriving a convergence rate significantly faster than Monte Carlo in a broad range of settings. We also demonstrate empirically that our proposed method does indeed require fewer samples on several synthetic settings as well as for parameter estimation for Conway-Maxwell-Poisson and Potts models.
Authors: Jian Tian, Shuailong Li, Yang Cao, Wenbo Cui, Minghan Zhu, Wenkang Wu, Jianming Zhang, Yanpeng Wang, Zhiwen Xiao, Zhenyu Hou, Dou Shen
Abstract: The evolution of Large Language Model (LLM) serving towards complex, distributed architectures--specifically the P/D-separated, large-scale DP+EP paradigm--introduces distinct scheduling challenges. Unlike traditional deployments where schedulers can treat instances as black boxes, DP+EP architectures exhibit high internal synchronization costs. We identify that immediate request dispatching in such systems leads to severe in-engine queuing and parallelization bubbles, degrading Time-to-First-Token (TTFT). To address this, we propose Staggered Batch Scheduling (SBS), a mechanism that deliberately buffers requests to form optimal execution batches. This temporal decoupling eliminates internal queuing bubbles without compromising throughput. Furthermore, leveraging the scheduling window created by buffering, we introduce a Load-Aware Global Allocation strategy that balances computational load across DP units for both Prefill and Decode phases. Deployed on a production H800 cluster serving Deepseek-V3, our system reduces TTFT by 30%-40% and improves throughput by 15%-20% compared to state-of-the-art immediate scheduling baselines.
Authors: Liu Qian, Yue Li, Ying Xie, Jian Zhang, Pai Li, Yue Yu, Zhe Liu, Feng Ding, Jin Zhang
Abstract: Catalyst design is crucial for materials synthesis, especially for complex reaction networks. Strategies like collaborative catalytic systems and multifunctional catalysts are effective but face challenges at the nanoscale. Carbon nanotube synthesis contains complicated nanoscale catalytic reactions, thus achieving high-density, high-quality semiconducting CNTs demands innovative catalyst design. In this work, we present a holistic framework integrating machine learning into traditional catalyst design for semiconducting CNT synthesis. It combines knowledge-based insights with data-driven techniques. Three key components, including open-access electronic structure databases for precise physicochemical descriptors, pre-trained natural language processing-based embedding model for higher-level abstractions, and physical - driven predictive models based on experiment data, are utilized. Through this framework, a new method for selective semiconducting CNT synthesis via catalyst - mediated electron injection, tuned by light during growth, is proposed. 54 candidate catalysts are screened, and three with high potential are identified. High-throughput experiments validate the predictions, with semiconducting selectivity exceeding 91% and the FeTiO3 catalyst reaching 98.6%. This approach not only addresses semiconducting CNT synthesis but also offers a generalizable methodology for global catalyst design and nanomaterials synthesis, advancing materials science in precise control.
Authors: Karthikeyan K, Philip Wu, Xin Tang, Alexandre Alves
Abstract: The Science Consultant Agent is a web-based Artificial Intelligence (AI) tool that helps practitioners select and implement the most effective modeling strategy for AI-based solutions. It operates through four core components: Questionnaire, Smart Fill, Research-Guided Recommendation, and Prototype Builder. By combining structured questionnaires, literature-backed solution recommendations, and prototype generation, the Science Consultant Agent accelerates development for everyone from Product Managers and Software Developers to Researchers. The full pipeline is illustrated in Figure 1.
Authors: Jiawei Gao, Chuanfei Dong, Chi Zhang, Yilan Qin, Simin Shekarpaz, Xinmin Li, Liang Wang, Hongyang Zhou, Abigail Tadlock
Abstract: Understanding the magnetic field environment around Mars and its response to upstream solar wind conditions provide key insights into the processes driving atmospheric ion escape. To date, global models of Martian induced magnetosphere have been exclusively physics-based, relying on computationally intensive simulations. For the first time, we develop a data-driven model of the Martian induced magnetospheric magnetic field using Physics-Informed Neural Network (PINN) combined with MAVEN observations and physical laws. Trained under varying solar wind conditions, including B_IMF, P_SW, and {\theta}_cone, the data-driven model accurately reconstructs the three-dimensional magnetic field configuration and its variability in response to upstream solar wind drivers. Based on the PINN results, we identify key dependencies of magnetic field configuration on solar wind parameters, including the hemispheric asymmetries of the draped field line strength in the Mars-Solar-Electric coordinates. These findings demonstrate the capability of PINNs to reconstruct complex magnetic field structures in the Martian induced magnetosphere, thereby offering a promising tool for advancing studies of solar wind-Mars interactions.
Authors: Noriaki Sato, Marco Scutari, Shuichi Kawano, Rui Yamaguchi, Seiya Imoto
Abstract: We address network structure learning from zero-inflated count data by casting each node as a zero-inflated generalized linear model and optimizing a smooth, score-based objective under a directed acyclic graph constraint. Our Zero-Inflated Continuous Optimization (ZICO) approach uses node-wise likelihoods with canonical links and enforces acyclicity through a differentiable surrogate constraint combined with sparsity regularization. ZICO achieves superior performance with faster runtimes on simulated data. It also performs comparably to or better than common algorithms for reverse engineering gene regulatory networks. ZICO is fully vectorized and mini-batched, enabling learning on larger variable sets with practical runtimes in a wide range of domains.
Authors: Bong-Gyu Jang, Younwoo Jeong, Changeun Kim
Abstract: We introduce the \textit{Consensus-Bottleneck Asset Pricing Model} (CB-APM), a partially interpretable neural network that replicates the reasoning processes of sell-side analysts by capturing how dispersed investor beliefs are compressed into asset prices through a consensus formation process. By modeling this ``bottleneck'' to summarize firm- and macro-level information, CB-APM not only predicts future risk premiums of U.S. equities but also links belief aggregation to expected returns in a structurally interpretable manner. The model improves long-horizon return forecasts and outperforms standard deep learning approaches in both predictive accuracy and explanatory power. Comprehensive portfolio analyses show that CB-APM's out-of-sample predictions translate into economically meaningful payoffs, with monotonic return differentials and stable long-short performance across regularization settings. Empirically, CB-APM leverages consensus as a regularizer to amplify long-horizon predictability and yields interpretable consensus-based components that clarify how information is priced in returns. Moreover, regression and GRS-based pricing diagnostics reveal that the learned consensus representations capture priced variation only partially spanned by traditional factor models, demonstrating that CB-APM uncovers belief-driven structure in expected returns beyond the canonical factor space. Overall, CB-APM provides an interpretable and empirically grounded framework for understanding belief-driven return dynamics.
Authors: Paloma Casteleiro Costa, Parnian Ghapandar Kashani, Xuhui Liu, Alexander Chen, Ary Portes, Julien Bec, Laura Marcu, Aydogan Ozcan
Abstract: Fluorescence lifetime imaging microscopy (FLIM) is a powerful quantitative technique that provides metabolic and molecular contrast, offering strong translational potential for label-free, real-time diagnostics. However, its clinical adoption remains limited by long pixel dwell times and low signal-to-noise ratio (SNR), which impose a stricter resolution-speed trade-off than conventional optical imaging approaches. Here, we introduce FLIM_PSR_k, a deep learning-based multi-channel pixel super-resolution (PSR) framework that reconstructs high-resolution FLIM images from data acquired with up to a 5-fold increased pixel size. The model is trained using the conditional generative adversarial network (cGAN) framework, which, compared to diffusion model-based alternatives, delivers a more robust PSR reconstruction with substantially shorter inference times, a crucial advantage for practical deployment. FLIM_PSR_k not only enables faster image acquisition but can also alleviate SNR limitations in autofluorescence-based FLIM. Blind testing on held-out patient-derived tumor tissue samples demonstrates that FLIM_PSR_k reliably achieves a super-resolution factor of k = 5, resulting in a 25-fold increase in the space-bandwidth product of the output images and revealing fine architectural features lost in lower-resolution inputs, with statistically significant improvements across various image quality metrics. By increasing FLIM's effective spatial resolution, FLIM_PSR_k advances lifetime imaging toward faster, higher-resolution, and hardware-flexible implementations compatible with low-numerical-aperture and miniaturized platforms, better positioning FLIM for translational applications.
Authors: Zhexi Lu, Hongliang Chi, Nathalie Baracaldo, Swanand Ravindra Kadhe, Yuseok Jeon, Lei Yu
Abstract: Membership inference attacks (MIAs) pose a critical privacy threat to fine-tuned large language models (LLMs), especially when models are adapted to domain-specific tasks using sensitive data. While prior black-box MIA techniques rely on confidence scores or token likelihoods, these signals are often entangled with a sample's intrinsic properties - such as content difficulty or rarity - leading to poor generalization and low signal-to-noise ratios. In this paper, we propose ICP-MIA, a novel MIA framework grounded in the theory of training dynamics, particularly the phenomenon of diminishing returns during optimization. We introduce the Optimization Gap as a fundamental signal of membership: at convergence, member samples exhibit minimal remaining loss-reduction potential, while non-members retain significant potential for further optimization. To estimate this gap in a black-box setting, we propose In-Context Probing (ICP), a training-free method that simulates fine-tuning-like behavior via strategically constructed input contexts. We propose two probing strategies: reference-data-based (using semantically similar public samples) and self-perturbation (via masking or generation). Experiments on three tasks and multiple LLMs show that ICP-MIA significantly outperforms prior black-box MIAs, particularly at low false positive rates. We further analyze how reference data alignment, model type, PEFT configurations, and training schedules affect attack effectiveness. Our findings establish ICP-MIA as a practical and theoretically grounded framework for auditing privacy risks in deployed LLMs.
Authors: P. Urdeitx, I. Alfaro, D. Gonzalez, F. Chinesta, E. Cueto
Abstract: It is well known that the lack of information about certain variables necessary for the description of a dynamical system leads to the introduction of historical dependence (lack of Markovian character of the model) and noise. Traditionally, scientists have made up for these shortcomings by designing phenomenological variables that take into account this historical dependence (typically, conformational tensors in fluids). Often, these phenomenological variables are not easily measurable experimentally. In this work, we study to what extent Transformer architectures are able to cope with the lack of experimental data on these variables. The methodology is evaluated on three benchmark problems: a cylinder flow with no history dependence, a viscoelastic Couette flow modeled via the Oldroyd-B formalism, and a non-linear polymeric fluid described by the FENE model. Our results show that the Transformer outperforms a thermodynamically consistent, structure-preserving neural network with metriplectic bias in systems with missing experimental data, providing lower errors even in low-dimensional latent spaces. In contrast, for systems whose state variables can be fully known, the metriplectic model achieves superior performance.
Authors: Mihriban Ceylan, David J. Pr\"omel
Abstract: We establish $L^p$-type universal approximation theorems for general and non-anticipative functionals on suitable rough path spaces, showing that linear functionals acting on signatures of time-extended rough paths are dense with respect to an $L^p$-distance. To that end, we derive global universal approximation theorems for weighted rough path spaces. We demonstrate that these $L^p$-type universal approximation theorems apply in particular to Brownian motion. As a consequence, linear functionals on the signature of the time-extended Brownian motion can approximate any $p$-integrable stochastic process adapted to the Brownian filtration, including solutions to stochastic differential equations.
Authors: Seyda Betul Aydin, Holger Brandt
Abstract: Generalizing causal knowledge across diverse environments is challenging, especially when estimates from large-scale datasets must be applied to smaller or systematically different contexts, where external validity is critical. Model-based estimators of individual treatment effects (ITE) from machine learning require large sample sizes, limiting their applicability in domains such as behavioral sciences with smaller datasets. We demonstrate how estimation of ITEs with Treatment Agnostic Representation Networks (TARNet; Shalit et al., 2017) can be improved by leveraging knowledge from source datasets and adapting it to new settings via transfer learning (TL-TARNet; Aloui et al., 2023). In simulations that vary source and sample sizes and consider both randomized and non-randomized intervention target settings, the transfer-learning extension TL-TARNet improves upon standard TARNet, reducing ITE error and attenuating bias when a large unbiased source is available and target samples are small. In an empirical application using the India Human Development Survey (IHDS-II), we estimate the effect of mothers' firewood collection time on children's weekly study time; transfer learning pulls the target mean ITEs toward the source ITE estimate, reducing bias in the estimates obtained without transfer. These results suggest that transfer learning for causal models can improve the estimation of ITE in small samples.
Authors: Nikolaos Ellinas, Alexandra Vioni, Panos Kakoulidis, Georgios Vamvoukakis, Myrsini Christidou, Konstantinos Markopoulos, Junkwang Oh, Gunu Jho, Inchul Hwang, Aimilios Chalamandaris, Pirros Tsiakoulis
Abstract: This paper introduces a cepstrum-based pitch modification method that can be applied to any mel-spectrogram representation. As a result, this method is compatible with any mel-based vocoder without requiring any additional training or changes to the model. This is achieved by directly modifying the cepstrum feature space in order to shift the harmonic structure to the desired target. The spectrogram magnitude is computed via the pseudo-inverse mel transform, then converted to the cepstrum by applying DCT. In this domain, the cepstral peak is shifted without having to estimate its position and the modified mel is recomputed by applying IDCT and mel-filterbank. These pitch-shifted mel-spectrogram features can be converted to speech with any compatible vocoder. The proposed method is validated experimentally with objective and subjective metrics on various state-of-the-art neural vocoders as well as in comparison with traditional pitch modification methods.
Authors: Xiao Li, Yue Li, Hao Wu, Yue Zhang, Yechao Zhang, Fengyuan Xu, Sheng Zhong
Abstract: As large language models (LLMs) are increasingly adopted for code vulnerability detection, their reliability and robustness across diverse vulnerability types have become a pressing concern. In traditional adversarial settings, code obfuscation has long been used as a general strategy to bypass auditing tools, preserving exploitability without tampering with the tools themselves. Numerous efforts have explored obfuscation methods and tools, yet their capabilities differ in terms of supported techniques, granularity, and programming languages, making it difficult to systematically assess their impact on LLM-based vulnerability detection. To address this gap, we provide a structured systematization of obfuscation techniques and evaluate them under a unified framework. Specifically, we categorize existing obfuscation methods into three major classes (layout, data flow, and control flow) covering 11 subcategories and 19 concrete techniques. We implement these techniques across four programming languages (Solidity, C, C++, and Python) using a consistent LLM-driven approach, and evaluate their effects on 15 LLMs spanning four model families (DeepSeek, OpenAI, Qwen, and LLaMA), as well as on two coding agents (GitHub Copilot and Codex). Our findings reveal both positive and negative impacts of code obfuscation on LLM-based vulnerability detection, highlighting conditions under which obfuscation leads to performance improvements or degradations. We further analyze these outcomes with respect to vulnerability characteristics, code properties, and model attributes. Finally, we outline several open problems and propose future directions to enhance the robustness of LLMs for real-world vulnerability detection.
Authors: Brent Motmans, Digvijay Ghogare, Thijs G. I. van Wijk, An Hardy, Danny E. P. Vanpoucke
Abstract: Copper nanoparticles (Cu NPs) have a broad applicability, yet their synthesis is sensitive to subtle changes in reaction parameters. This sensitivity, combined with the time- and resource-intensive nature of experimental optimization, poses a major challenge in achieving reproducible and size-controlled synthesis. While Machine Learning (ML) shows promise in materials research, its application is often limited by scarcity of large high-quality experimental data sets. This study explores ML to predict the size of Cu NPs from microwave-assisted polyol synthesis using a small data set of 25 in-house performed syntheses. Latin Hypercube Sampling is used to efficiently cover the parameter space while creating the experimental data set. Ensemble regression models, built with the AMADEUS framework, successfully predict particle sizes with high accuracy ($R^2 = 0.74$), outperforming classical statistical approaches ($R^2 = 0.60$). Overall, this study highlights that, for lab-scale synthesis optimization, high-quality small datasets combined with classical, interpretable ML models outperform traditional statistical methods and are fully sufficient for quantitative synthesis prediction. This approach provides a sustainable and experimentally realistic pathway toward data-driven inorganic synthesis design.
Authors: Yin Liu, Qiming Dai, Junyu Zhang, Zaiwen Wen
Abstract: Reinforcement learning (RL) has gained attention for aligning large language models (LLMs) via reinforcement learning from human feedback (RLHF). The actor-only variants of Proximal Policy Optimization (PPO) are widely applied for their efficiency. These algorithms incorporate a clipping mechanism to improve stability. Besides, a regularization term, such as the reverse KL-divergence or a more general \(f\)-divergence, is introduced to prevent policy drift. Despite their empirical success, a rigorous theoretical understanding of the problem and the algorithm's properties is limited. This paper advances the theoretical foundations of the PPO-Clip algorithm by analyzing a deterministic actor-only PPO algorithm within the general RL setting with \(f\)-divergence regularization under the softmax policy parameterization. We derive a non-uniform Lipschitz smoothness condition and a {\L}ojasiewicz inequality for the considered problem. Based on these, a non-asymptotic linear convergence rate to the globally optimal policy is established for the forward KL-regularizer. Furthermore, stationary convergence and local linear convergence are derived for the reverse KL-regularizer.
Authors: Xun Qian, Hussein Rammal, Dmitry Kovalev, Peter Richt\'arik
Abstract: Recent empirical research has demonstrated that deep learning optimizers based on the linear minimization oracle (LMO) over specifically chosen Non-Euclidean norm balls, such as Muon and Scion, outperform Adam-type methods in the training of large language models. In this work, we show that such optimizers can be provably improved by replacing their vanilla momentum by momentum variance reduction (MVR). Instead of proposing and analyzing MVR variants of Muon and Scion separately, we incorporate MVR into the recently proposed Gluon framework, which captures Muon, Scion and other specific Non-Euclidean LMO-based methods as special cases, and at the same time works with a more general smoothness assumption which better captures the layer-wise structure of neural networks. In the non-convex case, we incorporate MVR into Gluon in three different ways. All of them improve the convergence rate from ${\cal O} (\frac{1}{K^{1/4}})$ to ${\cal O} (\frac{1}{K^{1/3}})$. Additionally, we provide improved rates in the star-convex case. Finally, we conduct several numerical experiments that verify the superior performance of our proposed algorithms in terms of iteration complexity.
Authors: Louis Grenioux, Leonardo Galliano, Ludovic Berthier, Giulio Biroli, Marylou Gabri\'e
Abstract: Modern generative models hold great promise for accelerating diverse tasks involving the simulation of physical systems, but they must be adapted to the specific constraints of each domain. Significant progress has been made for biomolecules and crystalline materials. Here, we address amorphous materials (glasses), which are disordered particle systems lacking atomic periodicity. Sampling equilibrium configurations of glass-forming materials is a notoriously slow and difficult task. This obstacle could be overcome by developing a generative framework capable of producing equilibrium configurations with well-defined likelihoods. In this work, we address this challenge by leveraging an equivariant Riemannian stochastic interpolation framework which combines Riemannian stochastic interpolant and equivariant flow matching. Our method rigorously incorporates periodic boundary conditions and the symmetries of multi-component particle systems, adapting an equivariant graph neural network to operate directly on the torus. Our numerical experiments on model amorphous systems demonstrate that enforcing geometric and symmetry constraints significantly improves generative performance.
Authors: Danxu Liu, Di Wang, Hebaixu Wang, Haoyang Chen, Wentao Jiang, Yilin Cheng, Haonan Guo, Wei Cui, Jing Zhang
Abstract: Synthetic Aperture Radar (SAR) imagery plays a critical role in all-weather, day-and-night remote sensing applications. However, existing SAR-oriented deep learning is constrained by data scarcity, while the physically grounded speckle noise in SAR imagery further hampers fine-grained semantic representation learning. To address these challenges, we propose SARMAE, a Noise-Aware Masked Autoencoder for self-supervised SAR representation learning. Specifically, we construct SAR-1M, the first million-scale SAR dataset, with additional paired optical images, to enable large-scale pre-training. Building upon this, we design Speckle-Aware Representation Enhancement (SARE), which injects SAR-specific speckle noise into masked autoencoders to facilitate noise-aware and robust representation learning. Furthermore, we introduce Semantic Anchor Representation Constraint (SARC), which leverages paired optical priors to align SAR features and ensure semantic consistency. Extensive experiments across multiple SAR datasets demonstrate that SARMAE achieves state-of-the-art performance on classification, detection, and segmentation tasks. Code and models will be available at https://github.com/MiliLab/SARMAE.
Authors: Luuk H. E. Kempen, Raffaele Cheula, Mie Andersen
Abstract: Foundational machine learning interatomic potentials (MLIPs) are being developed at a rapid pace, promising closer and closer approximation to ab initio accuracy. This unlocks the possibility to simulate much larger length and time scales. However, benchmarks for these MLIPs are usually limited to ordered, crystalline and bulk materials. Hence, reported performance does not necessarily accurately reflect MLIP performance in real applications such as heterogeneous catalysis. Here, we systematically analyze zero-shot performance of 80 different MLIPs, evaluating tasks typical for heterogeneous catalysis across a range of different data sets, including adsorption and reaction on surfaces of alloyed metals, oxides, and metal-oxide interfacial systems. We demonstrate that current-generation foundational MLIPs can already perform at high accuracy for applications such as predicting vacancy formation energies of perovskite oxides or zero-point energies of supported nanoclusters. However, limitations also exist. We find that many MLIPs catastrophically fail when applied to magnetic materials, and structure relaxation in the MLIP generally increases the energy prediction error compared to single-point evaluation of a previously optimized structure. Comparing low-cost task-specific models to foundational MLIPs, we highlight some core differences between these model approaches and show that -- if considering only accuracy -- these models can compete with the current generation of best-performing MLIPs. Furthermore, we show that no single MLIP universally performs best, requiring users to investigate MLIP suitability for their desired application.
Authors: David M\"uller, Espen Knoop, Dario Mylonopoulos, Agon Serifi, Michael A. Hopkins, Ruben Grandia, Moritz B\"acher
Abstract: Animated characters often move in non-physical ways and have proportions that are far from a typical walking robot. This provides an ideal platform for innovation in both mechanical design and stylized motion control. In this paper, we bring Olaf to life in the physical world, relying on reinforcement learning guided by animation references for control. To create the illusion of Olaf's feet moving along his body, we hide two asymmetric legs under a soft foam skirt. To fit actuators inside the character, we use spherical and planar linkages in the arms, mouth, and eyes. Because the walk cycle results in harsh contact sounds, we introduce additional rewards that noticeably reduce impact noise. The large head, driven by small actuators in the character's slim neck, creates a risk of overheating, amplified by the costume. To keep actuators from overheating, we feed temperature values as additional inputs to policies, introducing new rewards to keep them within bounds. We validate the efficacy of our modeling in simulation and on hardware, demonstrating an unmatched level of believability for a costumed robotic character.
Authors: Soon Hoe Lim
Abstract: We study the implicit bias of flow matching (FM) samplers via the lens of empirical flow matching. Although population FM may produce gradient-field velocities resembling optimal transport (OT), we show that the empirical FM minimizer is almost never a gradient field, even when each conditional flow is. Consequently, empirical FM is intrinsically energetically suboptimal. In view of this, we analyze the kinetic energy of generated samples. With Gaussian sources, both instantaneous and integrated kinetic energies exhibit exponential concentration, while heavy-tailed sources lead to polynomial tails. These behaviors are governed primarily by the choice of source distribution rather than the data. Overall, these notes provide a concise mathematical account of the structural and energetic biases arising in empirical FM.
Authors: Theshani Nuradha, Ian George, Christoph Hirche
Abstract: Data-processing is a desired property of classical and quantum divergences and information measures. In information theory, the contraction coefficient measures how much the distinguishability of quantum states decreases when they are transmitted through a quantum channel, establishing linear strong data-processing inequalities (SDPI). However, these linear SDPI are not always tight and can be improved in most of the cases. In this work, we establish non-linear SDPI for quantum hockey-stick divergence for noisy channels that satisfy a certain noise criterion. We also note that our results improve upon existing linear SDPI for quantum hockey-stick divergences and also non-linear SDPI for classical hockey-stick divergence. We define $F_\gamma$ curves generalizing Dobrushin curves for the quantum setting while characterizing SDPI for the sequential composition of heterogeneous channels. In addition, we derive reverse-Pinsker type inequalities for $f$-divergences with additional constraints on hockey-stick divergences. We show that these non-linear SDPI can establish tighter finite mixing times that cannot be achieved through linear SDPI. Furthermore, we find applications of these in establishing stronger privacy guarantees for the composition of sequential private quantum channels when privacy is quantified by quantum local differential privacy.
Authors: Chenyu Zhu, Zeyang Li, Ziyi Xie, Jie Zhang
Abstract: Specific emitter identification (SEI) utilizes passive hardware characteristics to authenticate transmitters, providing a robust physical-layer security solution. However, most deep-learning-based methods rely on extensive data or require prior information, which poses challenges in real-world scenarios with limited labeled data. We propose an integrated complex variational mode decomposition algorithm that decomposes and reconstructs complex-valued signals to approximate the original transmitted signals, thereby enabling more accurate feature extraction. We further utilize a temporal convolutional network to effectively model the sequential signal characteristics, and introduce a spatial attention mechanism to adaptively weight informative signal segments, significantly enhancing identification performance. Additionally, the branch network allows leveraging pre-trained weights from other data while reducing the need for auxiliary datasets. Ablation experiments on the simulated data demonstrate the effectiveness of each component of the model. An accuracy comparison on a public dataset reveals that our method achieves 96% accuracy using only 10 symbols without requiring any prior knowledge.
Authors: Bahman Abolhassani, Tugba Erpek, Kemal Davaslioglu, Yalin E. Sagduyu, Sastry Kompella
Abstract: Reactive jammers pose a severe security threat to robotic-swarm networks by selectively disrupting inter-agent communications and undermining formation integrity and mission success. Conventional countermeasures such as fixed power control or static channel hopping are largely ineffective against such adaptive adversaries. This paper presents a multi-agent reinforcement learning (MARL) framework based on the QMIX algorithm to improve the resilience of swarm communications under reactive jamming. We consider a network of multiple transmitter-receiver pairs sharing channels while a reactive jammer with Markovian threshold dynamics senses aggregate power and reacts accordingly. Each agent jointly selects transmit frequency (channel) and power, and QMIX learns a centralized but factorizable action-value function that enables coordinated yet decentralized execution. We benchmark QMIX against a genie-aided optimal policy in a no-channel-reuse setting, and against local Upper Confidence Bound (UCB) and a stateless reactive policy in a more general fading regime with channel reuse enabled. Simulation results show that QMIX rapidly converges to cooperative policies that nearly match the genie-aided bound, while achieving higher throughput and lower jamming incidence than the baselines, thereby demonstrating MARL's effectiveness for securing autonomous swarms in contested environments.
Authors: Zihan Zhou, Animesh Garg, Ajay Mandlekar, Caelan Garrett
Abstract: Long-horizon manipulation has been a long-standing challenge in the robotics community. We propose ReinforceGen, a system that combines task decomposition, data generation, imitation learning, and motion planning to form an initial solution, and improves each component through reinforcement-learning-based fine-tuning. ReinforceGen first segments the task into multiple localized skills, which are connected through motion planning. The skills and motion planning targets are trained with imitation learning on a dataset generated from 10 human demonstrations, and then fine-tuned through online adaptation and reinforcement learning. When benchmarked on the Robosuite dataset, ReinforceGen reaches 80% success rate on all tasks with visuomotor controls in the highest reset range setting. Additional ablation studies show that our fine-tuning approaches contributes to an 89% average performance increase. More results and videos available in https://reinforcegen.github.io/
Authors: Shayan Hundrieser, Philipp Tuchel, Insung Kong, Johannes Schmidt-Hieber
Abstract: Inspired by biology, spiking neural networks (SNNs) process information via discrete spikes over time, offering an energy-efficient alternative to the classical computing paradigm and classical artificial neural networks (ANNs). In this work, we analyze the representational power of SNNs by viewing them as sequence-to-sequence processors of spikes, i.e., systems that transform a stream of input spikes into a stream of output spikes. We establish the universal representation property for a natural class of spike train functions. Our results are fully quantitative, constructive, and near-optimal in the number of required weights and neurons. The analysis reveals that SNNs are particularly well-suited to represent functions with few inputs, low temporal complexity, or compositions of such functions. The latter is of particular interest, as it indicates that deep SNNs can efficiently capture composite functions via a modular design. As an application of our results, we discuss spike train classification. Overall, these results contribute to a rigorous foundation for understanding the capabilities and limitations of spike-based neuromorphic systems.
Authors: Tom\'a\v{s} Sou\v{c}ek, Pierre Fernandez, Hady Elsahar, Sylvestre-Alvise Rebuffi, Valeriu Lacatusu, Tuan Tran, Tom Sander, Alexandre Mourachko
Abstract: Invisible watermarking is essential for tracing the provenance of digital content. However, training state-of-the-art models remains notoriously difficult, with current approaches often struggling to balance robustness against true imperceptibility. This work introduces Pixel Seal, which sets a new state-of-the-art for image and video watermarking. We first identify three fundamental issues of existing methods: (i) the reliance on proxy perceptual losses such as MSE and LPIPS that fail to mimic human perception and result in visible watermark artifacts; (ii) the optimization instability caused by conflicting objectives, which necessitates exhaustive hyperparameter tuning; and (iii) reduced robustness and imperceptibility of watermarks when scaling models to high-resolution images and videos. To overcome these issues, we first propose an adversarial-only training paradigm that eliminates unreliable pixel-wise imperceptibility losses. Second, we introduce a three-stage training schedule that stabilizes convergence by decoupling robustness and imperceptibility. Third, we address the resolution gap via high-resolution adaptation, employing JND-based attenuation and training-time inference simulation to eliminate upscaling artifacts. We thoroughly evaluate the robustness and imperceptibility of Pixel Seal on different image types and across a wide range of transformations, and show clear improvements over the state-of-the-art. We finally demonstrate that the model efficiently adapts to video via temporal watermark pooling, positioning Pixel Seal as a practical and scalable solution for reliable provenance in real-world image and video settings.
Authors: Chao Gao, Liren Shan, Vaidehi Srinivas, Aravindan Vijayaraghavan
Abstract: We study the problem of finding confidence ellipsoids for an arbitrary distribution in high dimensions. Given samples from a distribution $D$ and a confidence parameter $\alpha$, the goal is to find the smallest volume ellipsoid $E$ which has probability mass $\Pr_{D}[E] \ge 1-\alpha$. Ellipsoids are a highly expressive class of confidence sets as they can capture correlations in the distribution, and can approximate any convex set. This problem has been studied in many different communities. In statistics, this is the classic minimum volume estimator introduced by Rousseeuw as a robust non-parametric estimator of location and scatter. However in high dimensions, it becomes NP-hard to obtain any non-trivial approximation factor in volume when the condition number $\beta$ of the ellipsoid (ratio of the largest to the smallest axis length) goes to $\infty$. This motivates the focus of our paper: can we efficiently find confidence ellipsoids with volume approximation guarantees when compared to ellipsoids of bounded condition number $\beta$? Our main result is a polynomial time algorithm that finds an ellipsoid $E$ whose volume is within a $O(\beta^{\gamma d})$ multiplicative factor of the volume of best $\beta$-conditioned ellipsoid while covering at least $1-O(\alpha/\gamma)$ probability mass for any $\gamma < \alpha$. We complement this with a computational hardness result that shows that such a dependence seems necessary up to constants in the exponent. The algorithm and analysis uses the rich primal-dual structure of the minimum volume enclosing ellipsoid and the geometric Brascamp-Lieb inequality. As a consequence, we obtain the first polynomial time algorithm with approximation guarantees on worst-case instances of the robust subspace recovery problem.
Authors: Arhan Jain, Mingtong Zhang, Kanav Arora, William Chen, Marcel Torne, Muhammad Zubair Irshad, Sergey Zakharov, Yue Wang, Sergey Levine, Chelsea Finn, Wei-Chiu Ma, Dhruv Shah, Abhishek Gupta, Karl Pertsch
Abstract: A significant challenge for robot learning research is our ability to accurately measure and compare the performance of robot policies. Benchmarking in robotics is historically challenging due to the stochasticity, reproducibility, and time-consuming nature of real-world rollouts. This challenge is exacerbated for recent generalist policies, which has to be evaluated across a wide variety of scenes and tasks. Evaluation in simulation offers a scalable complement to real world evaluations, but the visual and physical domain gap between existing simulation benchmarks and the real world has made them an unreliable signal for policy improvement. Furthermore, building realistic and diverse simulated environments has traditionally required significant human effort and expertise. To bridge the gap, we introduce Policy Evaluation and Environment Reconstruction in Simulation (PolaRiS), a scalable real-to-sim framework for high-fidelity simulated robot evaluation. PolaRiS utilizes neural reconstruction methods to turn short video scans of real-world scenes into interactive simulation environments. Additionally, we develop a simple simulation data co-training recipe that bridges remaining real-to-sim gaps and enables zero-shot evaluation in unseen simulation environments. Through extensive paired evaluations between simulation and the real world, we demonstrate that PolaRiS evaluations provide a much stronger correlation to real world generalist policy performance than existing simulated benchmarks. Its simplicity also enables rapid creation of diverse simulated environments. As such, this work takes a step towards distributed and democratized evaluation for the next generation of robotic foundation models.
Authors: Zemin Xu, Chenyu Wu, Wenbo Xie, Daiqian Xie, P. Hu
Abstract: Equivariant atomistic machine learning models have brought substantial gains in both extrapolation capability and predictive accuracy. Depending on the basis of the space, two distinct types of irreducible representations are utilized. From architectures built upon spherical tensors (STs) to more recent formulations employing irreducible Cartesian tensors (ICTs), STs have remained dominant owing to their compactness, elegance, and theoretical completeness. Nevertheless, questions have persisted regarding whether ST constructions are the only viable design principle, motivating continued development of Cartesian networks. In this work, we introduce the Cartesian-3j and Cartesian-nj symbol, which serve as direct analogues of the Wigner-3j and Wigner-nj symbol defined for tensor coupling. These coefficients enable the combination of any two ICTs into a new ICT. Building on this foundation, we extend e3nn to support irreducible Cartesian tensor product, and we release the resulting Python package as cartnn. Within this framework, we implement Cartesian counterparts of MACE, NequIP, and Allegro, allowing the first systematic comparison of Cartesian and spherical models to assess whether Cartesian formulations may offer advantages under specific conditions. Using TACE as a representative example, we further examine whether architectures constructed from irreducible Cartesian tensor product and contraction(ICTP and ICTC) are conceptually well-founded in Cartesian space and whether opportunities remain for improving their design.
Authors: Haichao Zhang, Yao Lu, Lichen Wang, Yunzhe Li, Daiwei Chen, Yunpeng Xu, Yun Fu
Abstract: Video Large Language Models (VLLMs) unlock world-knowledge-aware video understanding through pretraining on internet-scale data and have already shown promise on tasks such as movie analysis and video question answering. However, deploying VLLMs for downstream tasks such as video recommendation remains challenging, since real systems require multi-video inputs, lightweight backbones, low-latency sequential inference, and rapid response. In practice, (1) decode-only generation yields high latency for sequential inference, (2) typical interfaces do not support multi-video inputs, and (3) constraining outputs to language discards fine-grained visual details that matter for downstream vision tasks. We argue that these limitations stem from the absence of a representation that preserves pixel-level detail while leveraging world knowledge. We present LinkedOut, a representation that extracts VLLM world knowledge directly from video to enable fast inference, supports multi-video histories, and removes the language bottleneck. LinkedOut extracts semantically grounded, knowledge-aware tokens from raw frames using VLLMs, guided by promptable queries and optional auxiliary modalities. We introduce a cross-layer knowledge fusion MoE that selects the appropriate level of abstraction from the rich VLLM features, enabling personalized, interpretable, and low-latency recommendation. To our knowledge, LinkedOut is the first VLLM-based video recommendation method that operates on raw frames without handcrafted labels, achieving state-of-the-art results on standard benchmarks. Interpretability studies and ablations confirm the benefits of layer diversity and layer-wise fusion, pointing to a practical path that fully leverages VLLM world-knowledge priors and visual reasoning for downstream vision tasks such as recommendation.
Authors: Eric Todd, Jannik Brinkmann, Rohit Gandikota, David Bau
Abstract: We investigate the mechanisms that arise when transformers are trained to solve arithmetic on sequences where tokens are variables whose meaning is determined only through their interactions. While prior work has found that transformers develop geometric embeddings that mirror algebraic structure, those previous findings emerge from settings where arithmetic-valued tokens have fixed meanings. We devise a new task in which the assignment of symbols to specific algebraic group elements varies from one sequence to another. Despite this challenging setup, transformers achieve near-perfect accuracy on the task and even generalize to unseen algebraic groups. We develop targeted data distributions to create causal tests of a set of hypothesized mechanisms, and we isolate three mechanisms models consistently learn: commutative copying where a dedicated head copies answers, identity element recognition that distinguishes identity-containing facts, and closure-based cancellation that tracks group membership to constrain valid answers. Complementary to the geometric representations found in fixed-symbol settings, our findings show that models develop symbolic reasoning mechanisms when trained to reason in-context with variables whose meanings are not fixed.
Authors: Qihang Rao, Borui Zhang, Wenzhao Zheng, Jie Zhou, Jiwen Lu
Abstract: Recent advances in multimodal models highlight the pivotal role of image tokenization in high-resolution image generation. By compressing images into compact latent representations, tokenizers enable generative models to operate in lower-dimensional spaces, thereby improving computational efficiency and reducing complexity. Discrete tokenizers naturally align with the autoregressive paradigm but still lag behind continuous ones, limiting their adoption in multimodal systems. To address this, we propose \textbf{SFTok}, a discrete tokenizer that incorporates a multi-step iterative mechanism for precise reconstruction. By integrating \textbf{self-forcing guided visual reconstruction} and \textbf{debias-and-fitting training strategy}, SFTok resolves the training-inference inconsistency in multi-step process, significantly enhancing image reconstruction quality. At a high compression rate of only 64 tokens per image, SFTok achieves state-of-the-art reconstruction quality on ImageNet (rFID = 1.21) and demonstrates exceptional performance in class-to-image generation tasks (gFID = 2.29).
Authors: Qihao Liu, Luoxin Ye, Wufei Ma, Yu-Cheng Chou, Alan Yuille
Abstract: Large language models (LLMs) with explicit reasoning capabilities excel at mathematical reasoning yet still commit process errors, such as incorrect calculations, brittle logic, and superficially plausible but invalid steps. In this paper, we introduce Generative Adversarial Reasoner, an on-policy joint training framework designed to enhance reasoning by co-evolving an LLM reasoner and an LLM-based discriminator through adversarial reinforcement learning. A compute-efficient review schedule partitions each reasoning chain into logically complete slices of comparable length, and the discriminator evaluates each slice's soundness with concise, structured justifications. Learning couples complementary signals: the LLM reasoner is rewarded for logically consistent steps that yield correct answers, while the discriminator earns rewards for correctly detecting errors or distinguishing traces in the reasoning process. This produces dense, well-calibrated, on-policy step-level rewards that supplement sparse exact-match signals, improving credit assignment, increasing sample efficiency, and enhancing overall reasoning quality of LLMs. Across various mathematical benchmarks, the method delivers consistent gains over strong baselines with standard RL post-training. Specifically, on AIME24, we improve DeepSeek-R1-Distill-Qwen-7B from 54.0 to 61.3 (+7.3) and DeepSeek-R1-Distill-Llama-8B from 43.7 to 53.7 (+10.0). The modular discriminator also enables flexible reward shaping for objectives such as teacher distillation, preference alignment, and mathematical proof-based reasoning.
Authors: Luiza Lober, Francisco A. Rodrigues, Kirstin Roster
Abstract: Background: Early forecasts of dengue are an important tool for disease mitigation. Neural networks are powerful predictive models that have made contributions to many areas of public health. In this study, we reviewed the application of neural networks in the dengue forecasting literature, with the objective of informing model design for future work. Methods: Following PRISMA guidelines, we conducted a systematic search of studies that use neural networks to forecast dengue in human populations. We summarized the relative performance of neural networks and comparator models, architectures and hyper-parameters, choices of input features, geographic spread, and model transparency. Results: Sixty two papers were included. Most studies implemented shallow feed-forward neural networks, using historical dengue incidence and climate variables. Prediction horizons varied greatly, as did the model selection and evaluation approach. Building on the strengths of neural networks, most studies used granular observations at the city level, or on its subdivisions, while also commonly employing weekly data. Performance of neural networks relative to comparators, such as tree-based supervised models, varied across study contexts, and we found that 63% of all studies do include at least one such model as a baseline, and in those cases about half of the studies report neural networks as the best performing model. Conclusions: The studies suggest that neural networks can provide competitive forecasts for dengue, and can reliably be included in the set of candidate models for future dengue prediction efforts. The use of deep networks is relatively unexplored but offers promising avenues for further research, as does the use of a broader set of input features and prediction in light of structural changes in the data generation mechanism.
Authors: El Mahdi Chayti, Sai Praneeth Karimireddy
Abstract: We investigate the fundamental optimization question of minimizing a target function $f$, whose gradients are expensive to compute or have limited availability, given access to some auxiliary side function $h$ whose gradients are cheap or more available. This formulation captures many settings of practical relevance, such as i) re-using batches in SGD, ii) transfer learning, iii) federated learning, iv) training with compressed models/dropout, Et cetera. We propose two generic new algorithms that apply in all these settings; we also prove that we can benefit from this framework under the Hessian similarity assumption between the target and side information. A benefit is obtained when this similarity measure is small; we also show a potential benefit from stochasticity when the auxiliary noise is correlated with that of the target function.
Authors: Kuai Dai, Xutao Li, Junying Fang, Yunming Ye, Demin Yu, Hui Su, Di Xian, Danyu Qin, Jingsong Wang
Abstract: Convection (thunderstorm) develops rapidly within hours and is highly destructive, posing a significant challenge for nowcasting and resulting in substantial losses to infrastructure and society. After the emergence of artificial intelligence (AI)-based methods, convection nowcasting has experienced rapid advancements, with its performance surpassing that of physics-based numerical weather prediction and other conventional approaches. However, the lead time and coverage of it still leave much to be desired and hardly meet the needs of disaster emergency response. Here, we propose a deep diffusion model for satellite data (DDMS) to establish an AI-based convection nowcasting system. Specifically, DDMS employs diffusion processes to effectively simulate complicated spatiotemporal evolution patterns of convective clouds, achieving more accurate forecasts of convective growth and dissipation over longer lead times. Additionally, it combines geostationary satellite brightness temperature data and domain knowledge from meteorological experts, thereby achieving planetary-scale forecast coverage. During long-term tests and objective validation based on the FengYun-4A satellite, our system achieves, for the first time, effective convection nowcasting up to 4 hours, with broad coverage (about 20,000,000 km2), remarkable accuracy, and high resolution (15 minutes; 4 km). Its performance reaches a new height in convection nowcasting compared to the existing models. In terms of application, our system is highly transferable with the potential to collaborate with multiple satellites for global convection nowcasting. Furthermore, our results highlight the remarkable capabilities of diffusion models in convective clouds forecasting, as well as the significant value of geostationary satellite data when empowered by AI technologies.
Authors: Wang Chi Cheung, Lixing Lyu
Abstract: Traditional online learning models are typically initialized from scratch. By contrast, contemporary real-world applications often have access to historical datasets that can potentially enhanced the online learning processes. We study how offline data can be leveraged to facilitate online learning in stochastic multi-armed bandits and combinatorial bandits. In our study, the probability distributions that govern the offline data and the online rewards can be different. We first show that, without a non-trivial upper bound on their difference, no non-anticipatory policy can outperform the classical Upper Confidence Bound (UCB) policy, even with the access to offline data. In complement, we propose an online policy MIN-UCB for multi-armed bandits. MIN-UCB outperforms the UCB when such an upper bound is available. MIN-UCB adaptively chooses to utilize the offline data when they are deemed informative, and to ignore them otherwise. We establish that MIN-UCB achieves tight regret bounds, in both instance independent and dependent settings. We generalize our approach to the combinatorial bandit setting by introducing MIN-COMB-UCB, and we provide corresponding instance dependent and instance independent regret bounds. We illustrate how various factors, such as the biases and the size of offline datasets, affect the utility of offline data in online learning. We discuss several applications and conduct numerical experiments to validate our findings.
Authors: Noga Amit, Shafi Goldwasser, Orr Paradise, Guy Rothblum
Abstract: How can we trust the correctness of a learned model on a particular input of interest? Model accuracy is typically measured on average over a distribution of inputs, giving no guarantee for any fixed input. This paper proposes a theoretically-founded solution to this problem: to train Self-Proving models that prove the correctness of their output to a verification algorithm $V$ via an Interactive Proof. Self-Proving models satisfy that, with high probability over an input sampled from a given distribution, the model generates a correct output and successfully proves its correctness to $V$. The soundness property of $V$ guarantees that, for every input, no model can convince $V$ of the correctness of an incorrect output. Thus, a Self-Proving model proves correctness of most of its outputs, while all incorrect outputs (of any model) are detected by $V$. We devise and analyze two generic methods for learning Self-Proving models: Transcript Learning (TL) which relies on access to transcripts of accepting interactions, and Reinforcement Learning from Verifier Feedback (RLVF) which trains a model by emulating interactions with the verifier.
Authors: Yihang She, Andrew Blake, Clement Atzberger, Adriano Gualandi, Srinivasan Keshav
Abstract: Physically meaningful representations are essential for Earth Observation (EO), yet existing physical models are often simplified and incomplete. This leads to discrepancies between simulation and observations that hinder reliable forward model inversion. Common approaches to EO inversion either ignored this incompleteness or relied on case-specific preprocessing. More recent methods use physics-informed autoencoders but depend on auxiliary variables that are difficult to interpret and multiple regularizers that are difficult to balance. We propose Physics-Informed Low-Rank Augmentation (PILA), a framework that augments incomplete physical models using a learnable low-rank residual to improve flexibility, while remaining close to the governing physics. We evaluate PILA on two EO inverse problems involving diverse physical processes: forest radiative transfer inversion from optical remote sensing; and volcanic deformation inversion from Global Navigation Satellite Systems (GNSS) displacement data. Across different domains, PILA yields more accurate and interpretable physical variables. For forest spectral inversion, it improves the separation of tree species and, compared to ground measurements, reduces prediction errors by 40-71\% relative to the state-of-the-art. For volcanic deformation, PILA's recovery of variables captures a major inflation event at the Akutan volcano in 2008, and estimates source depth, volume change, and displacement patterns that are consistent with prior studies that however required substantial additional preprocessing. Finally, we analyse the effects of model rank, observability, and physical priors, and suggest that PILA may offer an effective general pathway for inverting incomplete physical models even beyond the domain of Earth Observation. The code is available at https://github.com/yihshe/PILA.git.
Authors: Barna P\'asztor, Parnian Kassraie, Andreas Krause
Abstract: Bandits with preference feedback present a powerful tool for optimizing unknown target functions when only pairwise comparisons are allowed instead of direct value queries. This model allows for incorporating human feedback into online inference and optimization and has been employed in systems for fine-tuning large language models. The problem is well understood in simplified settings with linear target functions or over finite small domains that limit practical interest. Taking the next step, we consider infinite domains and nonlinear (kernelized) rewards. In this setting, selecting a pair of actions is quite challenging and requires balancing exploration and exploitation at two levels: within the pair, and along the iterations of the algorithm. We propose MAXMINLCB, which emulates this trade-off as a zero-sum Stackelberg game, and chooses action pairs that are informative and yield favorable rewards. MAXMINLCB consistently outperforms existing algorithms and satisfies an anytime-valid rate-optimal regret guarantee. This is due to our novel preference-based confidence sequences for kernelized logistic estimators.
Authors: Dongyuan Li, Shiyin Tan, Ying Zhang, Ming Jin, Shirui Pan, Manabu Okumura, Renhe Jiang
Abstract: Dynamic graph modeling aims to uncover evolutionary patterns in real-world systems, enabling accurate social recommendation and early detection of cancer cells. Inspired by the success of recent state space models in efficiently capturing long-term dependencies, we propose DyG-Mamba by translating dynamic graph modeling into a long-term sequence modeling problem. Specifically, inspired by Ebbinghaus' forgetting curve, we treat the irregular timespans between events as control signals, allowing DyG-Mamba to dynamically adjust the forgetting of historical information. This mechanism ensures effective usage of irregular timespans, thereby improving both model effectiveness and inductive capability. In addition, inspired by Ebbinghaus' review cycle, we redefine core parameters to ensure that DyG-Mamba selectively reviews historical information and filters out noisy inputs, further enhancing the model's robustness. Through exhaustive experiments on 12 datasets covering dynamic link prediction and node classification tasks, we show that DyG-Mamba achieves state-of-the-art performance on most datasets, while demonstrating significantly improved computational and memory efficiency. Code is available at https://github.com/Clearloveyuan/DyG-Mamba.
Authors: Sai Koukuntla, Joshua B. Julian, Jesse C. Kaminsky, Manuel Schottdorf, David W. Tank, Carlos D. Brody, Adam S. Charles
Abstract: Studying complex real-world phenomena often involves data from multiple views (e.g. sensor modalities or brain regions), each capturing different aspects of the underlying system. Within neuroscience, there is growing interest in large-scale simultaneous recordings across multiple brain regions. Understanding the relationship between views (e.g., the neural activity in each region recorded) can reveal fundamental insights into each view and the system as a whole. However, existing methods to characterize such relationships lack the expressivity required to capture nonlinear relationships, describe only shared sources of variance, or discard geometric information that is crucial to drawing insights from data. Here, we present SPLICE: a neural network-based method that infers disentangled, interpretable representations of private and shared latent variables from paired samples of high-dimensional views. Compared to competing methods, we demonstrate that SPLICE 1) disentangles shared and private representations more effectively, 2) yields more interpretable representations by preserving geometry, and 3) is more robust to incorrect a priori estimates of latent dimensionality. We propose our approach as a general-purpose method for finding succinct and interpretable descriptions of paired data sets in terms of disentangled shared and private latent variables.
Authors: Clayton Cohn, Eduardo Davalos, Caleb Vatral, Joyce Horn Fonteles, Hanchen David Wang, Austin Coursey, Surya Rayala, Ashwin T S, Meiyi Ma, Gautam Biswas
Abstract: Recent technological advancements in multimodal machine learning--including the rise of large language models (LLMs)--have improved our ability to collect, process, and analyze diverse multimodal data such as speech, video, and eye gaze in learning and training contexts. While prior reviews have addressed individual components of the multimodal pipeline (e.g., conceptual models, data fusion), a comprehensive review of empirical methods in applied multimodal environments remains notably absent. This review addresses that, introducing a taxonomy and framework that capture both established practices and recent innovations driven by LLMs and generative AI. We identify five modality groups: Natural Language, Vision, Physiological Signals, Human-Centered Evidence, and Environment Logs. Our analysis reveals that integrating modalities enables richer insights into learner and trainee behaviors, revealing latent patterns often overlooked by unimodal approaches. However, persistent challenges in multimodal data collection and integration continue to hinder the adoption of these systems in real-time classroom settings.
Authors: Oskar Nordenfors, Axel Flinth
Abstract: Recently, it was proved that group equivariance emerges in ensembles of neural networks as the result of full augmentation in the limit of infinitely wide neural networks (neural tangent kernel limit). In this paper, we extend this result significantly. We provide a proof that this emergence does not depend on the neural tangent kernel limit at all. We also consider stochastic settings, and furthermore general architectures. For the latter, we provide a simple sufficient condition on the relation between the architecture and the action of the group for our results to hold. We validate our findings through simple numeric experiments.
Authors: Emanuele Palumbo, Moritz Vandenhirtz, Alain Ryser, Imant Daunhawer, Julia E. Vogt
Abstract: The hierarchical structure inherent in many real-world datasets makes the modeling of such hierarchies a crucial objective in both unsupervised and supervised machine learning. While recent advancements have introduced deep architectures specifically designed for hierarchical clustering, we adopt a critical perspective on this line of research. Our findings reveal that these methods face significant limitations in scalability and performance when applied to realistic datasets. Given these findings, we present an alternative approach and introduce a lightweight method that builds on pre-trained non-hierarchical clustering models. Remarkably, our approach outperforms specialized deep models for hierarchical clustering, and it is broadly applicable to any pre-trained clustering model that outputs logits, without requiring any fine-tuning. To highlight the generality of our approach, we extend its application to a supervised setting, demonstrating its ability to recover meaningful hierarchies from a pre-trained ImageNet classifier. Our results establish a practical and effective alternative to existing deep hierarchical clustering methods, with significant advantages in efficiency, scalability and performance.
Authors: Hadi Daneshmand
Abstract: Despite their empirical success, the internal mechanism by which transformer models align tokens during language processing remains poorly understood. This paper provides a mechanistic and theoretical explanation of token alignment in LLMs. We first present empirical evidences showing that, in machine translation, attention weights progressively align translated word pairs across layers, closely approximating Optimal Transport (OT) between word embeddings. Building on this observation, we prove that softmax self-attention layers can simulate gradient descent on the dual of the entropy-regularized OT problem, providing a theoretical foundation for the alignment. Our analysis yields a constructive convergence bound showing that transformer depth controls OT approximation accuracy. A direct implication is that standard transformers can sort lists of varying lengths without any parameter adjustment, up to an error term vanishing with transformers depth.
Authors: Chuan Liu, Huanran Chen, Yichi Zhang, Jun Zhu, Yinpeng Dong
Abstract: Adversarial examples exhibit cross-model transferability, enabling threatening black-box attacks on commercial models. Model ensembling, which attacks multiple surrogate models, is a known strategy to improve this transferability. However, prior studies typically use small, fixed ensembles, which leaves open an intriguing question of whether scaling the number of surrogate models can further improve black-box attacks. In this work, we conduct the first large-scale empirical study of this question. We show that by resolving gradient conflict with advanced optimizers, we discover a robust and universal log-linear scaling law through both theoretical analysis and empirical evaluations: the Attack Success Rate (ASR) scales linearly with the logarithm of the ensemble size $T$. We rigorously verify this law across standard classifiers, SOTA defenses, and MLLMs, and find that scaling distills robust, semantic features of the target class. Consequently, we apply this fundamental insight to benchmark SOTA MLLMs. This reveals both the attack's devastating power and a clear robustness hierarchy: we achieve 80\%+ transfer attack success rate on proprietary models like GPT-4o, while also highlighting the exceptional resilience of Claude-3.5-Sonnet. Our findings urge a shift in focus for robustness evaluation: from designing intricate algorithms on small ensembles to understanding the principled and powerful threat of scaling.
Authors: Lifan Zhao, Yanyan Shen
Abstract: Time series forecasting always faces the challenge of concept drift, where data distributions evolve over time, leading to a decline in forecast model performance. Existing solutions are based on online learning, which continually organize recent time series observations as new training samples and update model parameters according to the forecasting feedback on recent data. However, they overlook a critical issue: obtaining ground-truth future values of each sample should be delayed until after the forecast horizon. This delay creates a temporal gap between the training samples and the test sample. Our empirical analysis reveals that the gap can introduce concept drift, causing forecast models to adapt to outdated concepts. In this paper, we present Proceed, a novel proactive model adaptation framework for online time series forecasting. Proceed first estimates the concept drift between the recently used training samples and the current test sample. It then employs an adaptation generator to efficiently translate the estimated drift into parameter adjustments, proactively adapting the model to the test sample. To enhance the generalization capability of the framework, Proceed is trained on synthetic diverse concept drifts. Extensive experiments on five real-world datasets across various forecast models demonstrate that Proceed brings more performance improvements than the state-of-the-art online learning methods, significantly facilitating forecast models' resilience against concept drifts. Code is available at https://github.com/SJTU-DMTai/OnlineTSF.
Authors: Fathi Said Emhemed Shaninah, AbdulRahman M. A. Baraka, Mohd Halim Mohd Noor
Abstract: Tabular data is a common format for storing information in rows and columns to represent data entries and their features. Although deep neural networks have become the main approach for modeling a wide range of domains including computer vision and NLP, many of them are not well-suited for tabular data. Recently, a few deep learning models have been proposed for deep tabular learning, featuring an internal feature selection mechanism with end-to-end gradient-based optimization. However, their feature selection mechanisms are unidimensional, and hence fail to account for the contextual dependence of feature importance, potentially overlooking crucial interactions that govern complex tasks. In addition, they overlook the bias of high-impact features and the risk associated with the limitations of attention generalization. To address this limitation, this study proposes a novel iterative feature exclusion module that enhances the feature importance ranking in tabular data. The proposed module iteratively excludes each feature from the input data and computes the attention scores, which represent the impact of the features on the prediction. By aggregating the attention scores from each iteration, the proposed module generates a refined representation of feature importance that captures both global and local interactions between features. The effectiveness of the proposed module is evaluated on four public datasets. The results demonstrate that the proposed module consistently outperforms state-of-the-art methods and baseline models in feature ranking and classification tasks. The code is publicly available at https://github.com/abaraka2020/Iterative-Feature-Exclusion-Ranking-Module and https://github.com/mohalim/IFENet
URLs: https://github.com/abaraka2020/Iterative-Feature-Exclusion-Ranking-Module, https://github.com/mohalim/IFENet
Authors: Shanmin Wang, Chengguang Liu, Qingshan Liu
Abstract: Multimodal sentiment analysis (MSA) identifies individuals' sentiment states in videos by integrating visual, audio, and text modalities. Despite progress in existing methods, the inherent modality heterogeneity limits the effective capture of interactive sentiment features across modalities. In this paper, by introducing a Multi-Modality Collaborative Learning (MMCL) framework, we facilitate cross-modal interactions and capture enhanced and complementary features from modality-common and modality-specific representations, respectively. Specifically, we design a parameter-free decoupling module and separate uni-modality into modality-common and modality-specific components through semantics assessment of cross-modal elements. For modality-specific representations, inspired by the act-reward mechanism in reinforcement learning, we design policy models to adaptively mine complementary sentiment features under the guidance of a joint reward. For modality-common representations, intra-modal attention is employed to highlight crucial components, playing enhanced roles among modalities. Experimental results, including superiority evaluations on four databases, effectiveness verification of each module, and assessment of complementary features, demonstrate that MMCL successfully learns collaborative features across modalities and significantly improves performance. The code can be available at https://github.com/smwanghhh/MMCL.
Authors: Robert O'Shea, Bipin Rajendran
Abstract: State-of-the-art backpropagation-free learning methods employ local error feedback to direct iterative optimisation via gradient descent. Here, we examine the more restrictive setting where retrograde communication from neuronal outputs is unavailable for pre-synaptic weight optimisation. We propose Forward Projection (FP), a randomised closed-form training method requiring only a single forward pass over the dataset without retrograde communication. FP generates target values for pre-activation membrane potentials through randomised nonlinear projections of pre-synaptic inputs and labels. Local loss functions are optimised using closed-form regression without feedback from downstream layers. A key advantage is interpretability: membrane potentials in FP-trained networks encode information interpretable layer-wise as label predictions. Across several biomedical datasets, FP achieves generalisation comparable to gradient descent-based local learning methods while requiring only a single forward propagation step, yielding significant training speedup. In few-shot learning tasks, FP produces more generalisable models than backpropagation-optimised alternatives, with local interpretation functions successfully identifying clinically salient diagnostic features.
Authors: Mohamed Aboelenien Ahmed, Kilian Pfeiffer, Ramin Khalili, Heba Khdr, J\"org Henkel
Abstract: Federated fine-tuning offers a promising approach for tuning Large Language Models (LLMs) on edge devices while preserving data privacy. However, fine-tuning these models on edge devices remains challenging due to high memory, communication, and computational demands. Zero-order optimization with task alignment provides a potential solution, enabling fine-tuning with inference-level memory requirements but requires a longer convergence time. In this paper, we propose \ac{METHOD} that divides the network into two blocks, applying a different number of perturbations per block in a computationally effective way, achieving faster convergence. Our evaluation shows a $1.6-3\times$ reduction in computation overhead compared to zero-order state of the art techniques in federated learning.
Authors: Yashas Annadani, Syrine Belakaria, Stefano Ermon, Stefan Bauer, Barbara E Engelhardt
Abstract: Offline multi-objective optimization aims to identify Pareto-optimal solutions given a dataset of designs and their objective values. In this work, we propose a preference-guided diffusion model that generates Pareto-optimal designs by leveraging a classifier-based guidance mechanism. Our guidance classifier is a preference model trained to predict the probability that one design dominates another, directing the diffusion model toward optimal regions of the design space. Crucially, this preference model generalizes beyond the training distribution, enabling the discovery of Pareto-optimal solutions outside the observed dataset. We introduce a novel diversity-aware preference guidance, augmenting Pareto dominance preference with diversity criteria. This ensures that generated solutions are optimal and well-distributed across the objective space, a capability absent in prior generative methods for offline multi-objective optimization. We evaluate our approach on various continuous offline multi-objective optimization tasks and find that it consistently outperforms other inverse/generative approaches while remaining competitive with forward/ surrogate-based optimization methods. Our results highlight the effectiveness of classifier-guided diffusion models in generating diverse and high-quality solutions that approximate the Pareto front well.
Authors: Sagnik Mukherjee, Lifan Yuan, Dilek Hakkani-Tur, Hao Peng
Abstract: Reinforcement learning (RL) yields substantial improvements in large language models (LLMs) downstream task performance and alignment with human values. Surprisingly, such large gains result from updating only a small subnetwork comprising just 5 percent to 30 percent of the parameters, with the rest effectively unchanged. We refer to this phenomenon as parameter update sparsity induced by RL. It is observed across all 7 widely used RL algorithms (e.g., PPO, GRPO, DPO) and all 10 LLMs from different families in our experiments. This sparsity is intrinsic and occurs without any explicit sparsity promoting regularizations or architectural constraints. Finetuning the subnetwork alone recovers the test accuracy, and, remarkably, produces a model nearly identical to the one obtained via full finetuning. The subnetworks from different random seeds, training data, and even RL algorithms show substantially greater overlap than expected by chance. Our analysis suggests that this sparsity is not due to updating only a subset of layers, instead, nearly all parameter matrices receive similarly sparse updates. Moreover, the updates to almost all parameter matrices are nearly full-rank, suggesting RL updates a small subset of parameters that nevertheless span almost the full subspaces that the parameter matrices can represent. We conjecture that the this update sparsity can be primarily attributed to training on data that is near the policy distribution, techniques that encourage the policy to remain close to the pretrained model, such as the KL regularization and gradient clipping, have limited impact.
Authors: Felix Chalumeau, Daniel Rajaonarivonivelomanantsoa, Ruan de Kock, Claude Formanek, Sasha Abramowitz, Oumayma Mahjoub, Wiem Khlifi, Simon Du Toit, Louay Ben Nessir, Refiloe Shabe, Noah De Nicola, Arnol Fokam, Siddarth Singh, Ulrich Mbou Sob, Arnu Pretorius
Abstract: Reinforcement learning (RL) systems have countless applications, from energy-grid management to protein design. However, such real-world scenarios are often extremely difficult, combinatorial in nature, and require complex coordination between multiple agents. This level of complexity can cause even state-of-the-art RL systems, trained until convergence, to hit a performance ceiling which they are unable to break out of with zero-shot inference. Meanwhile, many digital or simulation-based applications allow for an inference phase that utilises a specific time and compute budget to explore multiple attempts before outputting a final solution. In this work, we show that such an inference phase employed at execution time, and the choice of a corresponding inference strategy, are key to breaking the performance ceiling observed in complex multi-agent RL problems. Our main result is striking: we can obtain up to a 126% and, on average, a 45% improvement over the previous state-of-the-art across 17 tasks, using only a couple seconds of extra wall-clock time during execution. We also demonstrate promising compute scaling properties, supported by over 60k experiments, making it the largest study on inference strategies for complex RL to date. Our experimental data and code are available at https://sites.google.com/view/inference-strategies-rl.
URLs: https://sites.google.com/view/inference-strategies-rl.
Authors: Maria Matveev, Vit Fojtik, Hung-Hsu Chou, Gitta Kutyniok, Johannes Maly
Abstract: A widely believed explanation for the remarkable generalization capacities of overparameterized neural networks is that the optimization algorithms used for training induce an implicit bias towards benign solutions. To grasp this theoretically, recent works examine gradient descent and its variants in simplified training settings, often assuming vanishing learning rates. These studies reveal various forms of implicit regularization, such as $\ell_1$-norm minimizing parameters in regression and max-margin solutions in classification. Concurrently, empirical findings show that moderate to large learning rates exceeding standard stability thresholds lead to faster, albeit oscillatory, convergence in the so-called Edge-of-Stability regime, and induce an implicit bias towards minima of low sharpness (norm of training loss Hessian). In this work, we argue that a comprehensive understanding of the generalization performance of gradient descent requires analyzing the interaction between these various forms of implicit regularization. We empirically demonstrate that the learning rate balances between low parameter norm and low sharpness of the trained model. We furthermore prove for diagonal linear networks trained on a simple regression task that neither implicit bias alone minimizes the generalization error. These findings demonstrate that focusing on a single implicit bias is insufficient to explain good generalization, and they motivate a broader view of implicit regularization that captures the dynamic trade-off between norm and sharpness induced by non-negligible learning rates.
Authors: Yotam Alexander, Yonatan Slutzky, Yuval Ran-Milo, Nadav Cohen
Abstract: Conventional wisdom attributes the mysterious generalization abilities of overparameterized neural networks to gradient descent (and its variants). The recent volume hypothesis challenges this view: it posits that these generalization abilities persist even when gradient descent is replaced by Guess & Check (G&C), i.e., by drawing weight settings until one that fits the training data is found. The validity of the volume hypothesis for wide and deep neural networks remains an open question. In this paper, we theoretically investigate this question for matrix factorization (with linear and non-linear activation)--a common testbed in neural network theory. We first prove that generalization under G&C deteriorates with increasing width, establishing what is, to our knowledge, the first case where G&C is provably inferior to gradient descent. Conversely, we prove that generalization under G&C improves with increasing depth, revealing a stark contrast between wide and deep networks, which we further validate empirically. These findings suggest that even in simple settings, there may not be a simple answer to the question of whether neural networks need gradient descent to generalize well.
Authors: David M. Bossens, Atsushi Nitanda
Abstract: Safety is an essential requirement for reinforcement learning systems. The newly emerging framework of robust constrained Markov decision processes allows learning policies that satisfy long-term constraints while providing guarantees under epistemic uncertainty. This paper presents mirror descent policy optimisation for robust constrained Markov decision processes, making use of policy gradient techniques to optimise both the policy (as a maximiser) and the transition kernel (as an adversarial minimiser) on the Lagrangian representing a constrained Markov decision process. Our proposed algorithm obtains an $\tilde{\mathcal{O}}\left(1/T^{1/3}\right)$ convergence rate in the sample-based robust constrained Markov decision process setting. The paper also contributes an algorithm for approximate gradient descent in the space of transition kernels, which is of independent interest for designing adversarial environments in general Markov decision processes. Experiments confirm the benefits of mirror descent policy optimisation in constrained and unconstrained optimisation, and significant improvements are observed in robustness tests when compared to baseline policy optimisation algorithms.
Authors: Anthony G. Chesebro, David Hofmann, Vaibhav Dixit, Earl K. Miller, Richard H. Granger, Alan Edelman, Christopher V. Rackauckas, Lilianne R. Mujica-Parodi, Helmut H. Strey
Abstract: Discovering governing equations that describe complex chaotic systems remains a fundamental challenge in physics and neuroscience. Here, we introduce the PEM-UDE method, which combines the prediction-error method with universal differential equations to extract interpretable mathematical expressions from chaotic dynamical systems, even with limited or noisy observations. This approach succeeds where traditional techniques fail by smoothing optimization landscapes and removing the chaotic properties during the fitting process without distorting optimal parameters. We demonstrate its efficacy by recovering hidden states in the Rossler system and reconstructing dynamics from noise-corrupted electrical-circuit data, in which the correct functional form of the dynamics is recovered even when one of the observed time series is corrupted by noise 5x the magnitude of the true signal. We demonstrate that this method can recover the correct dynamics, whereas direct symbolic regression methods, such as STLSQ, fail to do so with the available data and noise. Importantly, when applied to neural populations, our method derives novel governing equations that respect biological constraints such as network sparsity - a constraint necessary for cortical information processing yet not captured in next-generation neural mass models - while preserving microscale neuronal parameters. These equations predict an emergent relationship between connection density and both oscillation frequency and synchrony in neural circuits. We validate these predictions using three intracranial electrode recording datasets from the medial entorhinal cortex, prefrontal cortex, and orbitofrontal cortex. Our work provides a pathway to develop mechanistic, multi-scale brain models that generalize across diverse neural architectures, bridging the gap between single-neuron dynamics and macroscale brain activity.
Authors: Seonghyun Park, Kiyoung Seong, Soojung Yang, Rafael G\'omez-Bombarelli, Sungsoo Ahn
Abstract: Molecular dynamics is crucial for understanding molecular systems but its applicability is often limited by the vast timescales of rare events like protein folding. Enhanced sampling techniques overcome this by accelerating the simulation along key reaction pathways, which are defined by collective variables (CVs). However, identifying effective CVs that capture the slow, macroscopic dynamics of a system remains a major bottleneck. This work proposes a novel framework coined BioEmu-CV that learns these essential CVs automatically from BioEmu, a recently proposed foundation model for generating protein equilibrium samples. In particular, we re-purpose BioEmu to learn time-lagged generation conditioned on the learned CV, i.e., predict the distribution of molecular states after a certain amount of time. This training process promotes the CV to encode only the slow, long-term information while disregarding fast, random fluctuations. We validate our learned CV on fast-folding proteins with two key applications: (1) estimating free energy differences using on-the-fly probability enhanced sampling and (2) sampling transition paths with steered molecular dynamics. Our empirical study also serves as a new systematic and comprehensive benchmark for MLCVs on fast-folding proteins larger than Alanine Dipeptide.
Authors: Giovanni Donghi, Luca Pasa, Daniele Zambon, Cesare Alippi, Nicol\`o Navarin
Abstract: Continual Learning (CL) aims to incrementally acquire new knowledge while mitigating catastrophic forgetting. Within this setting, Online Continual Learning (OCL) focuses on updating models promptly and incrementally from single or small batches of observations from a data stream. Extending OCL to graph-structured data is crucial, as many real-world networks evolve over time and require timely, online predictions. However, existing continual or streaming graph learning methods typically assume access to entire graph snapshots or multiple passes over tasks, violating the efficiency constraints of the online setting. To address this gap, we introduce the Online Continual Graph Learning (OCGL) setting, which formalizes node-level continual learning on evolving graphs under strict memory and computational budgets. OCGL defines how a model incrementally processes a stream of node-level information while maintaining anytime inference and respecting resource constraints. We further establish a comprehensive benchmark comprising seven datasets and nine CL strategies, suitably adapted to the OCGL setting, enabling a standardized evaluation setup. Finally, we present a minimalistic yet competitive baseline for OCGL, inspired by our benchmarking results, that achieves strong empirical performance with high efficiency.
Authors: Shir Bernstein, David Beste, Daniel Ayzenshteyn, Lea Schonherr, Yisroel Mirsky
Abstract: Large Language Models (LLMs) are increasingly trusted to perform automated code review and static analysis at scale, supporting tasks such as vulnerability detection, summarization, and refactoring. In this paper, we identify and exploit a critical vulnerability in LLM-based code analysis: an abstraction bias that causes models to overgeneralize familiar programming patterns and overlook small, meaningful bugs. Adversaries can exploit this blind spot to hijack the control flow of the LLM's interpretation with minimal edits and without affecting actual runtime behavior. We refer to this attack as a Familiar Pattern Attack (FPA). We develop a fully automated, black-box algorithm that discovers and injects FPAs into target code. Our evaluation shows that FPAs are not only effective against basic and reasoning models, but are also transferable across model families (OpenAI, Anthropic, Google), and universal across programming languages (Python, C, Rust, Go). Moreover, FPAs remain effective even when models are explicitly warned about the attack via robust system prompts. Finally, we explore positive, defensive uses of FPAs and discuss their broader implications for the reliability and safety of code-oriented LLMs.
Authors: Noorul Wahab, Ethar Alzaid, Jiaqi Lv, Fayyaz Minhas, Adam Shephard, Shan E Ahmed Raza
Abstract: Accurate survival prediction is essential for personalised cancer treatment. We propose ModalSurv, a multimodal deep survival framework integrating clinical, MRI, histopathology, and RNA-sequencing data via modality-specific projections and cross-attention fusion. On the CHIMERA Grand Challenge datasets, ModalSurv achieved a C-index of 0.7402 (1st) for prostate and 0.5740 (5th) for bladder cancer. Notably, clinical features alone outperformed multimodal models on external tests, highlighting challenges of limited multimodal alignment and potential overfitting. Local validation showed multimodal gains but limited generalisation. ModalSurv provides a systematic evaluation of multimodal survival modelling, underscoring both its promise and current limitations for scalable, generalisable cancer prognosis.
Authors: \"Omer Veysel \c{C}a\u{g}atan, Bar{\i}\c{s} Akg\"un
Abstract: In this paper, we show that Simple Preference Optimization (SimPO) can be derived as Maximum Entropy Reinforcement Learning, providing a theoretical foundation for this reference-free method. Motivated by SimPO's strong performance in offline preference optimization, we investigate whether Maximum Entropy RL can achieve similar results in online RLHF settings. Our experiments find that Maximum Entropy RL consistently exhibits overoptimization and unstable KL dynamics, even at very low learning rates. Unlike KL-constrained methods that maintain stable training, entropy regularization fails to prevent reward hacking and appears to correlate with overoptimization. Lastly, we discuss possible explanations for why SimPO succeeds in offline settings while Maximum Entropy RL struggles in online scenarios. Our findings suggest that reference-free approaches may face distinct challenges when applied to online or offline preference learning.
Authors: Houliang Zhou, Rong Zhou, Yangying Liu, Kanhao Zhao, Li Shen, Brian Y. Chen, Yu Zhang, Lifang He, Alzheimer's Disease Neuroimaging Initiative
Abstract: Identifying objective neuroimaging biomarkers to forecast Alzheimer's disease (AD) progression is crucial for timely intervention. However, this task remains challenging due to the complex dysfunctions in the spatio-temporal characteristics of underlying brain networks, which are often overlooked by existing methods. To address these limitations, we develop an interpretable spatio-temporal graph neural network framework to predict future AD progression, leveraging dual Stochastic Differential Equations (SDEs) to model the irregularly-sampled longitudinal functional magnetic resonance imaging (fMRI) data. We validate our approach on two independent cohorts, including the Open Access Series of Imaging Studies (OASIS-3) and the Alzheimer's Disease Neuroimaging Initiative (ADNI). Our framework effectively learns sparse regional and connective importance probabilities, enabling the identification of key brain circuit abnormalities associated with disease progression. Notably, we detect the parahippocampal cortex, prefrontal cortex, and parietal lobule as salient regions, with significant disruptions in the ventral attention, dorsal attention, and default mode networks. These abnormalities correlate strongly with longitudinal AD-related clinical symptoms. Moreover, our interpretability strategy reveals both established and novel neural systems-level and sex-specific biomarkers, offering new insights into the neurobiological mechanisms underlying AD progression. Our findings highlight the potential of spatio-temporal graph-based learning for early, individualized prediction of AD progression, even in the context of irregularly-sampled longitudinal imaging data.
Authors: Dipan Maity
Abstract: Orthogonal momentum gradient updates have emerged to overcome the limitations of vector-based optimizers like Adam. The vector-based optimizer Adam suffers from high memory costs and ill-conditioned momentum gradient updates. However, traditional Orthogonal momentum approaches, such as SVD/QR decomposition, suffer from high computational and memory costs and underperform compared to well-tuned SGD with momentum. Recent advances, such as Muon, improve efficiency by applying momentum before orthogonalization and approximate orthogonal matrices via Newton-Schulz iterations, which gives better GPU utilization, active high TFLOPS, and reduces memory usage by up to 3x. Nevertheless, Muon(Vanilla) suffers from exploding attention logits and has cubic computation complexity. In this paper, we deep dive into orthogonal momentum gradient updates to find the main properties that help Muon achieve remarkable performance. We propose AuON (Alternative Unit-norm momentum updates by Normalized nonlinear scaling), a linear-time optimizer that achieves strong performance without approximate orthogonal matrices, while preserving structural alignment and reconditioning ill-posed updates. AuON has an automatic "emergency brake" to handle exploding attention logits. We further introduce a hybrid variant, Hybrid-AuON, that applies the linear transformations with Newton-Schulz iterations, which outperforms Muon in the language modeling tasks. Code is available at: https://github.com/ryyzn9/AuON
Authors: Willa Potosnak, Malcolm Wolff, Boris Oreshkin, Mengfei Cao, Michael W. Mahoney, Dmitry Efimov, Kin G. Olivares
Abstract: While accuracy is a critical requirement for time series forecasting models, an equally important (yet often overlooked) desideratum is forecast stability across forecast creation dates (FCDs). Even highly accurate models can produce erratic revisions between FCDs, undermining stakeholder trust and disrupting downstream decision-making. To improve forecast stability, models like MQCNN, MQT, and SPADE employ a little-known but highly effective technique: forking-sequences. Unlike standard statistical and neural forecasting methods that treat each FCD independently, the forking-sequences method jointly encodes and decodes the entire time series across all FCDs, in a way mirroring time series cross-validation. Since forking sequences remains largely unknown in the broader neural forecasting community, in this work, we formalize the forking-sequences approach, and we make a case for its broader adoption. We demonstrate three key benefits of forking-sequences: (i) more stable and consistent gradient updates during training; (ii) reduced forecast variance through ensembling; and (iii) improved inference computational efficiency. We validate forking-sequences' benefits using 16 datasets from the M1, M3, M4, and Tourism competitions, showing improvements in forecast percentage change stability of 28.8%, 28.8%, 37.9%, and 31.3%, and 8.8%, on average, for MLP, RNN, LSTM, CNN, and Transformer-based architectures, respectively.
Authors: Aleksandar Armacki, Ali H. Sayed
Abstract: Convergence in high-probability (HP) has been receiving increasing interest, due to its attractive properties, such as exponentially decaying tail bounds and strong guarantees for each individual run of an algorithm. While HP guarantees are extensively studied in centralized settings, much less is understood in the decentralized, networked setup. Existing HP studies in decentralized settings impose strong assumptions, like uniformly bounded gradients, or asymptotically vanishing noise, resulting in a significant gap between assumptions used to establish convergence in the HP and the mean-squared error (MSE) sense, even for vanilla Decentralized Stochastic Gradient Descent ($\mathtt{DSGD}$) algorithm. This is contrary to centralized settings, where it is known that $\mathtt{SGD}$ converges in HP under the same conditions on the cost function as needed to guarantee MSE convergence. Motivated by this observation, we revisit HP guarantees for $\mathtt{DSGD}$ in the presence of light-tailed noise. We show that $\mathtt{DSGD}$ converges in HP under the same conditions on the cost as in the MSE sense, removing uniformly bounded gradients and other restrictive assumptions, while simultaneously achieving order-optimal rates for both non-convex and strongly convex costs. Moreover, our improved analysis yields linear speed-up in the number of users, demonstrating that $\mathtt{DSGD}$ maintains strong performance in the HP sense and matches existing MSE guarantees. Our improved results stem from a careful analysis of the MGF of quantities of interest (norm-squared of gradient or optimality gap) and the MGF of the consensus gap between users' models. To achieve linear speed-up, we provide a novel result on the variance-reduction effect of decentralized methods in the HP sense and more fine-grained bounds on the MGF for strongly convex costs, which are both of independent interest.
Authors: Michal Koren, Or Peretz, Tai Dinh, Philip S. Yu
Abstract: Sequential decisions in volatile, high-stakes settings require more than maximizing expected return; they require principled uncertainty management. This paper presents the Uncertainty-Aware Markov Decision Process (UAMDP), a unified framework that couples Bayesian forecasting, posterior-sampling reinforcement learning, and planning under a conditional value-at-risk (CVaR) constraint. In a closed loop, the agent updates its beliefs over latent dynamics, samples plausible futures via Thompson sampling, and optimizes policies subject to preset risk tolerances. We establish regret bounds that converge to the Bayes-optimal benchmark under standard regularity conditions. We evaluate UAMDP in two domains including high-frequency equity trading and retail inventory control, both marked by structural uncertainty and economic volatility. Relative to strong deep learning baselines, UAMDP improves long-horizon forecasting accuracy (RMSE decreases by up to 25% and sMAPE by 32%), and these gains translate into economic performance: the trading Sharpe ratio rises from 1.54 to 1.74 while maximum drawdown is roughly halved. These results show that integrating calibrated probabilistic modeling, exploration aligned with posterior uncertainty, and risk-aware control yields a robust, generalizable approach to safer and more profitable sequential decision-making.
Authors: Masoud Makrehchi
Abstract: We analyze a reversed-supervision strategy that searches over labelings of a large unlabeled set \(B\) to minimize error on a small labeled set \(A\). The search space is \(2^n\), and the resulting complexity remains exponential even under large constant-factor speedups (e.g., quantum or massively parallel hardware). Consequently, arbitrarily fast -- but not exponentially faster -- computation does not obviate the need for informative labels or priors. In practice, the machine learning pipeline still requires an initial human contribution: specifying the objective, defining classes, and providing a seed set of representative annotations that inject inductive bias and align models with task semantics. Synthetic labels from generative AI can partially substitute provided their quality is human-grade and anchored by a human-specified objective, seed supervision, and validation. In this view, generative models function as \emph{label amplifiers}, leveraging small human-curated cores via active, semi-supervised, and self-training loops, while humans retain oversight for calibration, drift detection, and failure auditing. Thus, extreme computational speed reduces wall-clock time but not the fundamental supervision needs of learning; initial human (or human-grade) input remains necessary to ground the system in the intended task.
Authors: Alexander Pfefferle, Johannes Hog, Lennart Purucker, Frank Hutter
Abstract: Tabular foundation models such as TabPFN have revolutionized predictive machine learning for tabular data. At the same time, the driving factors of this revolution are hard to understand. Existing open-source tabular foundation models are implemented in complicated pipelines boasting over 10,000 lines of code, lack architecture documentation or code quality. In short, the implementations are hard to understand, not beginner-friendly, and complicated to adapt for new experiments. We introduce nanoTabPFN, a simplified and lightweight implementation of the TabPFN v2 architecture and a corresponding training loop that uses pre-generated training data. nanoTabPFN makes tabular foundation models more accessible to students and researchers alike. For example, restricted to a small data setting it achieves a performance comparable to traditional machine learning baselines within one minute of pre-training on a single GPU (160,000x faster than TabPFN v2 pretraining). This eliminated requirement of large computational resources makes pre-training tabular foundation models accessible for educational purposes. Our code is available at https://github.com/automl/nanoTabPFN.
Authors: Shaolong Wu, James Blume, Geshi Yeung
Abstract: Algorithmic fairness has grown rapidly as a research area, yet key concepts remain unsettled, especially in criminal justice. We review group, individual, and process fairness and map the conditions under which they conflict. We then develop a simple modification to standard group fairness. Rather than exact parity across protected groups, we minimize a weighted error loss while keeping differences in false negative rates within a small tolerance. This makes solutions easier to find, can raise predictive accuracy, and surfaces the ethical choice of error costs. We situate this proposal within three classes of critique: biased and incomplete data, latent affirmative action, and the explosion of subgroup constraints. Finally, we offer a practical framework for deployment in public decision systems built on three pillars: need-based decisions, Transparency and accountability, and narrowly tailored definitions and solutions. Together, these elements link technical design to legitimacy and provide actionable guidance for agencies that use risk assessment and related tools.
Authors: Ben Sanati, Thomas L. Lee, Trevor McInroe, Aidan Scannell, Nikolay Malkin, David Abel, Amos Storkey
Abstract: A fundamental challenge in developing general learning algorithms is their tendency to forget past knowledge when adapting to new data. Addressing this problem requires a principled understanding of forgetting; yet, despite decades of study, no unified definition has emerged that provides insights into the underlying dynamics of learning. We propose an algorithm- and task-agnostic theory that characterises forgetting as a lack of self-consistency in a learner's predictive distribution over future experiences, manifesting as a loss of predictive information. Our theory naturally yields a general measure of an algorithm's propensity to forget and shows that Bayesian learners are capable of adapting without forgetting. To validate the theory, we design a comprehensive set of experiments that span classification, regression, generative modelling, and reinforcement learning. We empirically demonstrate how forgetting is present across all deep learning settings and plays a significant role in determining learning efficiency. Together, these results establish a principled understanding of forgetting and lay the foundation for analysing and improving the information retention capabilities of general learning algorithms.
Authors: Zhangyong Liang, Huanhuan Gao, Ji Zhang
Abstract: Data valuation quantifies data importance, but existing methods cannot ensure validity in a single training process. The neural dynamic data valuation (NDDV) method [3] addresses this limitation. Based on NDDV, we are the first to explore error estimation and convergence analysis in data valuation. Under Lipschitz and smoothness assumptions, we derive quadratic error bounds for loss differences that scale inversely with time steps and quadratically with control variations, ensuring stability. We also prove that the expected squared gradient norm for the training loss vanishes asymptotically, and that the meta loss converges sublinearly over iterations. In particular, NDDV achieves sublinear convergence.
Authors: Yuchen Huang, Sijia Li, Minghao Liu, Wei Liu, Shijue Huang, Zhiyuan Fan, Hou Pong Chan, Yi R. Fung
Abstract: LLM-based agents can autonomously accomplish complex tasks across various domains. However, to further cultivate capabilities such as adaptive behavior and long-term decision-making, training on static datasets built from human-level knowledge is insufficient. These datasets are costly to construct and lack both dynamism and realism. A growing consensus is that agents should instead interact directly with environments and learn from experience through reinforcement learning. We formalize this iterative process as the Generation-Execution-Feedback (GEF) loop, where environments generate tasks to challenge agents, return observations in response to agents' actions during task execution, and provide evaluative feedback on rollouts for subsequent learning. Under this paradigm, environments function as indispensable producers of experiential data, highlighting the need to scale them toward greater complexity, realism, and interactivity. In this survey, we systematically review representative methods for environment scaling from a pioneering environment-centric perspective and organize them along the stages of the GEF loop, namely task generation, task execution, and feedback. We further analyze implementation frameworks, challenges, and applications, consolidating fragmented advances and outlining future research directions for agent intelligence.
Authors: Aihua Zhu, Rui Su, Qinglin Zhao, Li Feng, Meng Shen, Shibo He
Abstract: Diffusion probabilistic models have set a new standard for generative fidelity but are hindered by a slow iterative sampling process. A powerful training-free strategy to accelerate this process is Schedule Optimization, which aims to find an optimal distribution of timesteps for a fixed and small Number of Function Evaluations (NFE) to maximize sample quality. To this end, a successful schedule optimization method must adhere to four core principles: effectiveness, adaptivity, practical robustness, and computational efficiency. However, existing paradigms struggle to satisfy these principles simultaneously, motivating the need for a more advanced solution. To overcome these limitations, we propose the Hierarchical-Schedule-Optimizer (HSO), a novel and efficient bi-level optimization framework. HSO reframes the search for a globally optimal schedule into a more tractable problem by iteratively alternating between two synergistic levels: an upper-level global search for an optimal initialization strategy and a lower-level local optimization for schedule refinement. This process is guided by two key innovations: the Midpoint Error Proxy (MEP), a solver-agnostic and numerically stable objective for effective local optimization, and the Spacing-Penalized Fitness (SPF) function, which ensures practical robustness by penalizing pathologically close timesteps. Extensive experiments show that HSO sets a new state-of-the-art for training-free sampling in the extremely low-NFE regime. For instance, with an NFE of just 5, HSO achieves a remarkable FID of 11.94 on LAION-Aesthetics with Stable Diffusion v2.1. Crucially, this level of performance is attained not through costly retraining, but with a one-time optimization cost of less than 8 seconds, presenting a highly practical and efficient paradigm for diffusion model acceleration.
Authors: Pascal Zimmer, Ghassan Karame
Abstract: In this paper, we present the first detailed analysis of how training hyperparameters -- such as learning rate, weight decay, momentum, and batch size -- influence robustness against both transfer-based and query-based attacks. Supported by theory and experiments, our study spans a variety of practical deployment settings, including centralized training, ensemble learning, and distributed training. We uncover a striking dichotomy: for transfer-based attacks, decreasing the learning rate significantly enhances robustness by up to $64\%$. In contrast, for query-based attacks, increasing the learning rate consistently leads to improved robustness by up to $28\%$ across various settings and data distributions. Leveraging these findings, we explore -- for the first time -- the training hyperparameter space to jointly enhance robustness against both transfer-based and query-based attacks. Our results reveal that distributed models benefit the most from hyperparameter tuning, achieving a remarkable tradeoff by simultaneously mitigating both attack types more effectively than other training setups.
Authors: Yuwen Zhang, Viet Tran, Paul Weng
Abstract: In clinical machine learning, the coexistence of multiple models with comparable performance -- a manifestation of the Rashomon Effect -- poses fundamental challenges for trustworthy deployment and evaluation. Small, imbalanced, and noisy datasets, coupled with high-dimensional and weakly identified clinical features, amplify this multiplicity and make conventional validation schemes unreliable. As a result, selecting among equally performing models becomes uncertain, particularly when resource constraints and operational priorities are not considered by conventional metrics like F1 score. To address these issues, we propose two complementary tools for robust model assessment and selection: Intervention Efficiency (IE) and the Perturbation Validation Framework (PVF). IE is a capacity-aware metric that quantifies how efficiently a model identifies actionable true positives when only limited interventions are feasible, thereby linking predictive performance with clinical utility. PVF introduces a structured approach to assess the stability of models under data perturbations, identifying models whose performance remains most invariant across noisy or shifted validation sets. Empirical results on synthetic and real-world healthcare datasets show that using these tools facilitates the selection of models that generalize more robustly and align with capacity constraints, offering a new direction for tackling the Rashomon Effect in clinical settings.
Authors: Haoming Jia, Yi Han, Xiang Wang, Huizan Wang, Wei Wu, Jianming Zheng, Peikun Xiao
Abstract: Global ocean forecasting aims to predict key ocean variables such as temperature, salinity, and currents, which is essential for understanding and describing oceanic phenomena. In recent years, data-driven deep learning-based ocean forecast models, such as XiHe, WenHai, LangYa and AI-GOMS, have demonstrated significant potential in capturing complex ocean dynamics and improving forecasting efficiency. Despite these advancements, the absence of open-source, standardized benchmarks has led to inconsistent data usage and evaluation methods. This gap hinders efficient model development, impedes fair performance comparison, and constrains interdisciplinary collaboration. To address this challenge, we propose OceanForecastBench, a benchmark offering three core contributions: (1) A high-quality global ocean reanalysis data over 28 years for model training, including 4 ocean variables across 23 depth levels and 4 sea surface variables. (2) A high-reliability satellite and in-situ observations for model evaluation, covering approximately 100 million locations in the global ocean. (3) An evaluation pipeline and a comprehensive benchmark with 6 typical baseline models, leveraging observations to evaluate model performance from multiple perspectives. OceanForecastBench represents the most comprehensive benchmarking framework currently available for data-driven ocean forecasting, offering an open-source platform for model development, evaluation, and comparison. The dataset and code are publicly available at: https://github.com/Ocean-Intelligent-Forecasting/OceanForecastBench.
URLs: https://github.com/Ocean-Intelligent-Forecasting/OceanForecastBench.
Authors: Kyle Verrier, Achille Nazaret, Joseph Futoma, Andrew C. Miller, Guillermo Sapiro
Abstract: Whether wearable photoplethysmography (PPG) contains dietary information remains unknown. We trained a language model on 1.1M meals to predict meal descriptions from PPG, aligning PPG to text. PPG nontrivially predicts meal content; predictability decreases for PPGs farther from meals. This transfers to dietary tasks: PPG increases AUC by 11% for intake and satiety across held-out and independent cohorts, with gains robust to text degradation. Wearable PPG may enable passive dietary monitoring.
Authors: Liangzu Peng, Aditya Chattopadhyay, Luca Zancato, Elvis Nunez, Wei Xia, Stefano Soatto
Abstract: As efficient alternatives to softmax Attention, linear State-Space Models (SSMs) achieve constant memory and linear compute, but maintain only a lossy, fading summary of the past, often leading to inferior performance in recall-oriented tasks. We propose Gated KalmaNet (GKA), a layer that accounts for the full past while maintaining SSM-style efficiency. We ground our approach in the Kalman Filter (KF) framework, which provides a principled solution for optimal inference in dynamical systems. We show that several existing SSM layers (DeltaNet, Gated DeltaNet, and Kimi Delta Attention) are approximations to the KF recurrence that assume identity error covariance, thereby ignoring how past measurements (keys and values) should optimally influence state updates. In contrast, GKA computes the exact Kalman gain by maintaining the full error covariance. Under a steady-state assumption that enables parallelization, this reduces to solving an online ridge regression problem with constant memory and linear compute cost. A critical insight is that standard KF equations are numerically unstable in low-precision environments (like bfloat16) and hard to parallelize on modern hardware. We address this through: (1) adaptive regularization with input-dependent gating to control the condition number of the ridge regression for numerical stability, and (2) Chebyshev Iteration, which we show is more stable than conventional iterative solvers in low-precision settings. We further develop hardware-aware chunk-wise kernels to enable efficient training. Empirically, GKA outperforms existing SSM layers (like Mamba2 and Gated DeltaNet) on short-context tasks and achieves more than 10\% relative improvement on long-context RAG and LongQA tasks up to 128k tokens.
Authors: Jiacheng Li, Songhe Feng
Abstract: Test-time adaptation (TTA) enables online model adaptation using only unlabeled test data, aiming to bridge the gap between source and target distributions. However, in multimodal scenarios, varying degrees of distribution shift across different modalities give rise to a complex coupling effect of unimodal shallow feature shift and cross-modal high-level semantic misalignment, posing a major obstacle to extending existing TTA methods to the multimodal field. To address this challenge, we propose a novel multimodal test-time adaptation (MMTTA) framework, termed as Bridging Modalities via Progressive Re-alignment (BriMPR). BriMPR, consisting of two progressively enhanced modules, tackles the coupling effect with a divide-and-conquer strategy. Specifically, we first decompose MMTTA into multiple unimodal feature alignment sub-problems. By leveraging the strong function approximation ability of prompt tuning, we calibrate the unimodal global feature distributions to their respective source distributions, so as to achieve the initial semantic re-alignment across modalities. Subsequently, we assign the credible pseudo-labels to combinations of masked and complete modalities, and introduce inter-modal instance-wise contrastive learning to further enhance the information interaction among modalities and refine the alignment. Extensive experiments on MMTTA tasks, including both corruption-based and real-world domain shift benchmarks, demonstrate the superiority of our method. Our source code is available at https://github.com/Luchicken/BriMPR.
Authors: Kulin Shah, Bhuvesh Kumar, Neil Shah, Liam Collins
Abstract: Generative recommendation (GR) with semantic IDs (SIDs) has emerged as a promising alternative to traditional recommendation approaches due to its performance gains, capitalization on semantic information provided through language model embeddings, and inference and storage efficiency. Existing GR with SIDs works frame the probability of a sequence of SIDs corresponding to a user's interaction history using autoregressive modeling. While this has led to impressive next item prediction performances in certain settings, these autoregressive GR with SIDs models suffer from expensive inference due to sequential token-wise decoding, potentially inefficient use of training data and bias towards learning short-context relationships among tokens. Inspired by recent breakthroughs in NLP, we propose to instead model and learn the probability of a user's sequence of SIDs using masked diffusion. Masked diffusion employs discrete masking noise to facilitate learning the sequence distribution, and models the probability of masked tokens as conditionally independent given the unmasked tokens, allowing for parallel decoding of the masked tokens. We demonstrate through thorough experiments that our proposed method consistently outperforms autoregressive modeling. This performance gap is especially pronounced in data-constrained settings and in terms of coarse-grained recall, consistent with our intuitions. Moreover, our approach allows the flexibility of predicting multiple SIDs in parallel during inference while maintaining superior performance to autoregressive modeling.
Authors: Ziniu Zhang, Minxuan Duan, Haris N. Koutsopoulos, Hongyang R. Zhang
Abstract: We consider analyzing traffic accident patterns using both road network data and satellite images aligned to road graph nodes. Previous work for predicting accident occurrences relies primarily on road network structural features while overlooking physical and environmental information from the road surface and its surroundings. In this work, we construct a large multimodal dataset across six U.S. states, containing nine million traffic accident records from official sources, and one million high-resolution satellite images for each node of the road network. Additionally, every node is annotated with features such as the region's weather statistics and road type (e.g., residential vs. motorway), and each edge is annotated with traffic volume information (i.e., Average Annual Daily Traffic). Utilizing this dataset, we conduct a comprehensive evaluation of multimodal learning methods that integrate both visual and network embeddings. Our findings show that integrating both data modalities improves prediction accuracy, achieving an average AUROC of $90.1\%$, which is a $3.7\%$ gain over graph neural network models that only utilize graph structures. With the improved embeddings, we conduct a causal analysis based on a matching estimator to estimate the key contributing factors influencing traffic accidents. We find that accident rates rise by $24\%$ under higher precipitation, by $22\%$ on higher-speed roads such as motorways, and by $29\%$ due to seasonal patterns, after adjusting for other confounding factors. Ablation studies confirm that satellite imagery features are essential for achieving accurate prediction.
Authors: Waleed Razzaq, Yun-Bo Zhao
Abstract: Accurate and uncertainty-aware degradation estimation is essential for predictive maintenance in safety-critical systems like rotating machinery with rolling-element bearings. Many existing uncertainty methods lack confidence calibration, are costly to run, are not distance-aware, and fail to generalize under out-of-distribution data. We introduce two distance-aware uncertainty methods for deterministic physics-guided neural networks: PG-SNGP, based on Spectral Normalization Gaussian Process, and PG-SNER, based on Deep Evidential Regression. We apply spectral normalization to the hidden layers so the network preserves distances from input to latent space. PG-SNGP replaces the final dense layer with a Gaussian Process layer for distance-sensitive uncertainty, while PG-SNER outputs Normal Inverse Gamma parameters to model uncertainty in a coherent probabilistic form. We assess performance using standard accuracy metrics and a new distance-aware metric based on the Pearson Correlation Coefficient, which measures how well predicted uncertainty tracks the distance between test and training samples. We also design a dynamic weighting scheme in the loss to balance data fidelity and physical consistency. We test our methods on rolling-element bearing degradation using the PRONOSTIA, XJTU-SY and HUST datasets and compare them with Monte Carlo and Deep Ensemble PGNNs. Results show that PG-SNGP and PG-SNER improve prediction accuracy, generalize reliably under OOD conditions, and remain robust to adversarial attacks and noise.
Authors: Tommaso Amico, Pernille Matthews, Lena Krieger, Arthur Zimek, Ira Assent
Abstract: Outlier detection identifies data points that significantly deviate from the majority of the data distribution. Explaining outliers is crucial for understanding the underlying factors that contribute to their detection, validating their significance, and identifying potential biases or errors. Effective explanations provide actionable insights, facilitating preventive measures to avoid similar outliers in the future. Counterfactual explanations clarify why specific data points are classified as outliers by identifying minimal changes required to alter their prediction. Although valuable, most existing counterfactual explanation methods overlook the unique challenges posed by outlier detection, and fail to target classical, widely adopted outlier detection algorithms. Local Outlier Factor (LOF) is one the most popular unsupervised outlier detection methods, quantifying outlierness through relative local density. Despite LOF's widespread use across diverse applications, it lacks interpretability. To address this limitation, we introduce Density-based Counterfactuals for Outliers (DCFO), a novel method specifically designed to generate counterfactual explanations for LOF. DCFO partitions the data space into regions where LOF behaves smoothly, enabling efficient gradient-based optimisation. Extensive experimental validation on 50 OpenML datasets demonstrates that DCFO consistently outperforms benchmarked competitors, offering superior proximity and validity of generated counterfactuals.
Authors: Jeff J. Ma, Jae-Won Chung, Jisang Ahn, Yizhuo Liang, Akshay Jajoo, Myungjin Lee, Mosharaf Chowdhury
Abstract: We present Cornserve, an efficient online serving system for an emerging class of multimodal models called Any-to-Any models. Any-to-Any models accept combinations of text and multimodal data (e.g., image, video, audio) as input and also generate combinations of text and multimodal data as output, introducing request type, computation path, and computation scaling heterogeneity in model serving. Cornserve allows model developers to describe the computation graph of generic Any-to-Any models, which consists of heterogeneous components such as multimodal encoders, autoregressive models like Large Language Models (LLMs), and multimodal generators like Diffusion Transformers (DiTs). Given this, Cornserve's planner automatically finds an optimized deployment plan for the model, including whether and how to disaggregate the model into smaller components based on model and workload characteristics. Cornserve's distributed runtime then executes the model per the plan, efficiently handling Any-to-Any model heterogeneity during online serving. Evaluations show that Cornserve can efficiently serve diverse Any-to-Any models and workloads, delivering up to 3.81$\times$ throughput improvement and up to 5.79$\times$ tail latency reduction over existing solutions.
Authors: Miriam Guti\'errez-Fern\'andez, Karen L\'opez-Linares, Carlos Fambuena-Santos, Mar\'ia S. Guillem, Andreu M. Climent, \'Oscar Barquero-P\'erez
Abstract: Atrial fibrillation (AF) is the most prevalent sustained cardiac arrhythmia, and its clinical assessment requires accurate characterization of atrial electrical activity. Noninvasive electrocardiographic imaging (ECGI) combined with deep learning (DL) approaches for estimating intracardiac electrograms (EGMs) from body surface potentials (BSPMs) has shown promise, but progress is hindered by the limited availability of paired BSPM-EGM datasets. To address this limitation, we investigate variational autoencoders (VAEs) for the generation of synthetic multichannel atrial EGMs. Two models are proposed: a sinus rhythm-specific VAE (VAE-S) and a class-conditioned VAE (VAE-C) trained on both sinus rhythm and AF signals. Generated EGMs are evaluated using morphological, spectral, and distributional similarity metrics. VAE-S achieves higher fidelity with respect to in silico EGMs, while VAE-C enables rhythm-specific generation at the expense of reduced sinus reconstruction quality. As a proof of concept, the generated EGMs are used for data augmentation in a downstream noninvasive EGM reconstruction task, where moderate augmentation improves estimation performance. These results demonstrate the potential of VAE-based generative modeling to alleviate data scarcity and enhance deep learning-based ECGI pipelines.
Authors: Feng Xiong, Zongxia Xie, Yanru Sun, Haoyu Wang, Jianhong Lin
Abstract: Effective multivariate time series forecasting often benefits from accurately modeling complex inter-variable dependencies. However, existing attention- or graph-based methods face three key issues: (a) strong temporal self-dependencies are often disrupted by irrelevant variables; (b) softmax normalization ignores and reverses negative correlations; (c) variables struggle to perceive their temporal positions. To address these, we propose \textbf{SEED}, a Spectral Entropy-guided Evaluation framework for spatial-temporal Dependency modeling. SEED introduces a Dependency Evaluator, a key innovation that leverages spectral entropy to dynamically provide a preliminary evaluation of the spatial and temporal dependencies of each variable, enabling the model to adaptively balance Channel Independence (CI) and Channel Dependence (CD) strategies. To account for temporal regularities originating from the influence of other variables rather than intrinsic dynamics, we propose Spectral Entropy-based Fuser to further refine the evaluated dependency weights, effectively separating this part. Moreover, to preserve negative correlations, we introduce a Signed Graph Constructor that enables signed edge weights, overcoming the limitations of softmax. Finally, to help variables perceive their temporal positions and thereby construct more comprehensive spatial features, we introduce the Context Spatial Extractor, which leverages local contextual windows to extract spatial features. Extensive experiments on 12 real-world datasets from various application domains demonstrate that SEED achieves state-of-the-art performance, validating its effectiveness and generality.
Authors: Arno Appenzeller, Nick Terzer, Andr\'e Homeyer, Jan-Philipp Redlich, Sabine Luttmann, Friedrich Feuerhake, Nadine S. Schaadt, Timm Intemann, Sarah Teuber-Hanselmann, Stefan Nikolin, Joachim Weis, Klaus Kraywinkel, Pascal Birnstill
Abstract: The generation of synthetic data is a promising technology to make medical data available for secondary use in a privacy-compliant manner. A popular method for creating realistic patient data is the rule-based Synthea data generator. Synthea generates data based on rules describing the lifetime of a synthetic patient. These rules typically express the probability of a condition occurring, such as a disease, depending on factors like age. Since they only contain statistical information, rules usually have no specific data protection requirements. However, creating meaningful rules can be a very complex process that requires expert knowledge and realistic sample data. In this paper, we introduce and evaluate an approach to automatically generate Synthea rules based on statistics from tabular data, which we extracted from cancer reports. As an example use case, we created a Synthea module for glioblastoma from a real-world dataset and used it to generate a synthetic dataset. Compared to the original dataset, the synthetic data reproduced known disease courses and mostly retained the statistical properties. Overall, synthetic patient data holds great potential for privacy-preserving research. The data can be used to formulate hypotheses and to develop prototypes, but medical interpretation should consider the specific limitations as with any currently available approach.
Authors: Mohammad Mehdi Rastikerdar, Jin Huang, Hui Guan, Deepak Ganesan
Abstract: Resource-constrained IoT devices increasingly rely on deep learning models, however, these models experience significant accuracy drops due to domain shifts when encountering variations in lighting, weather, and seasonal conditions. While cloud-based retraining can address this issue, many IoT deployments operate with limited connectivity and energy constraints, making traditional fine-tuning approaches impractical. We explore this challenge through the lens of wildlife ecology, where camera traps must maintain accurate species classification across changing seasons, weather, and habitats without reliable connectivity. We introduce WildFit, an autonomous in-situ adaptation framework that leverages the key insight that background scenes change more frequently than the visual characteristics of monitored species. WildFit combines background-aware synthesis to generate training samples on-device with drift-aware fine-tuning that triggers model updates only when necessary to conserve resources. Our background-aware synthesis surpasses efficient baselines by 7.3% and diffusion models by 3.0% while being orders of magnitude faster, our drift-aware fine-tuning achieves Pareto optimality with 50% fewer updates and 1.5% higher accuracy, and the end-to-end system outperforms domain adaptation approaches by 20-35% while consuming only 11.2 Wh over 37 days-enabling battery-powered deployment.
Authors: Maximilian Weiherer, Bernhard Egger
Abstract: We propose to use the family of Mat\'ern kernels for implicit surface reconstruction, building upon the recent success of kernel methods for 3D reconstruction of oriented point clouds. As we show from a theoretical and practical perspective, Mat\'ern kernels have some appealing properties which make them particularly well suited for surface reconstruction -- outperforming state-of-the-art methods based on the arc-cosine kernel while being significantly easier to implement, faster to compute, and scalable. Being stationary, we demonstrate that Mat\'ern kernels allow for tunable surface reconstruction in the same way as Fourier feature mappings help coordinate-based MLPs overcome spectral bias. Moreover, we theoretically analyze Mat\'ern kernels' connection to SIREN networks as well as their relation to previously employed arc-cosine kernels. Finally, based on recently introduced Neural Kernel Fields, we present data-dependent Mat\'ern kernels and conclude that especially the Laplace kernel (being part of the Mat\'ern family) is extremely competitive, performing almost on par with state-of-the-art methods in the noise-free case while having a more than five times shorter training time.
Authors: Pascal K\"undig, Fabio Sigrist
Abstract: We introduce a novel machine learning model for credit risk by combining tree-boosting with a latent spatio-temporal Gaussian process model accounting for frailty correlation. This allows for modeling non-linearities and interactions among predictor variables in a flexible data-driven manner and for accounting for spatio-temporal variation that is not explained by observable predictor variables. We also show how estimation and prediction can be done in a computationally efficient manner. In an application to a large U.S. mortgage credit risk data set, we find that both predictive default probabilities for individual loans and predictive loan portfolio loss distributions obtained with our novel approach are more accurate compared to conventional independent linear hazard models and also linear spatio-temporal models. Using interpretability tools for machine learning models, we find that the likely reasons for this outperformance are strong interaction and non-linear effects in the predictor variables and the presence of spatio-temporal frailty effects.
Authors: Xu-Wen Wang, Tong Wang, Yang-Yu Liu
Abstract: Advancements in artificial intelligence (AI) have transformed many scientific fields, with microbiology and microbiome research now experiencing significant breakthroughs through machine learning applications. This review provides a comprehensive overview of AI-driven approaches tailored for microbiology and microbiome studies, emphasizing both technical advancements and biological insights. We begin with an introduction to foundational AI techniques, including primary machine learning paradigms and various deep learning architectures, and offer guidance on choosing between traditional machine learning and sophisticated deep learning methods based on specific research goals. The primary section on application scenarios spans diverse research areas, from taxonomic profiling, functional annotation \& prediction, microbe-X interactions, microbial ecology, metabolic modeling, precision nutrition, clinical microbiology, to prevention \& therapeutics. Finally, we discuss challenges in this field and highlight some recent breakthroughs. Together, this review underscores AI's transformative role in microbiology and microbiome research, paving the way for innovative methodologies and applications that enhance our understanding of microbial life and its impact on our planet and our health.
Authors: Nicholas Pischke, Thomas Powell
Abstract: We provide abstract, general and highly uniform rates of asymptotic regularity for a generalized stochastic Halpern-style iteration, which incorporates a second mapping in the style of a Krasnoselskii-Mann iteration. This iteration is general in two ways: First, it incorporates stochasticity completely abstractly, rather than fixing a sampling method; second, it includes as special cases stochastic versions of various schemes from the optimization literature, including Halpern's iteration as well as a Krasnoselskii-Mann iteration with Tikhonov regularization terms in the sense of Bo\c{t}, Csetnek and Meier (where this stochastic variant of the latter is considered for the first time in this paper). For these specific cases, we obtain linear rates of asymptotic regularity, matching (or improving) the currently best known rates for these iterations in stochastic optimization, and quadratic rates of asymptotic regularity are obtained in the context of inner product spaces for the general iteration. We conclude by discussing how variance can be managed in practice through sampling methods in the style of minibatching, how our convergence rates can be adapted to provide oracle complexity bounds, and by sketching how the schemes presented here can be instantiated in the context of reinforcement learning to yield novel methods for Q-learning.
Authors: Eden Luzon, Guy Amit, Roy Weiss, Torsten Kraub, Alexandra Dmitrienko, Yisroel Mirsky
Abstract: Neural networks are often trained on proprietary datasets, making them attractive attack targets. We present a novel dataset extraction method leveraging an innovative training time backdoor attack, allowing a malicious federated learning server to systematically and deterministically extract complete client training samples through a simple indexing process. Unlike prior techniques, our approach guarantees exact data recovery rather than probabilistic reconstructions or hallucinations, provides precise control over which samples are memorized and how many, and shows high capacity and robustness. Infected models output data samples when they receive a patternbased index trigger, enabling systematic extraction of meaningful patches from each clients local data without disrupting global model utility. To address small model output sizes, we extract patches and then recombined them. The attack requires only a minor modification to the training code that can easily evade detection during client-side verification. Hence, this vulnerability represents a realistic FL supply-chain threat, where a malicious server can distribute modified training code to clients and later recover private data from their updates. Evaluations across classifiers, segmentation models, and large language models demonstrate that thousands of sensitive training samples can be recovered from client models with minimal impact on task performance, and a clients entire dataset can be stolen after multiple FL rounds. For instance, a medical segmentation dataset can be extracted with only a 3 percent utility drop. These findings expose a critical privacy vulnerability in FL systems, emphasizing the need for stronger integrity and transparency in distributed training pipelines.
Authors: Zhizhen Zhang, Lei Zhu, Zhen Fang, Zi Huang, Yadan Luo
Abstract: Pre-training vision-language representations on human action videos has emerged as a promising approach to reduce reliance on large-scale expert demonstrations for training embodied agents. However, prior methods often employ time contrastive learning based on goal-reaching heuristics, progressively aligning language instructions from the initial to the final frame. This overemphasis on future frames can result in erroneous vision-language associations, as actions may terminate early or include irrelevant moments in the end. To address this issue, we propose Action Temporal Coherence Learning (AcTOL) to learn ordered and continuous vision-language representations without rigid goal-based constraint. AcTOL treats a video as a continuous trajectory where it (1) contrasts semantic differences between frames to reflect their natural ordering, and (2) imposes a local Brownian bridge constraint to ensure smooth transitions across intermediate frames. Extensive imitation learning experiments on both simulated and real robots show that the pretrained features significantly enhance downstream manipulation tasks with high robustness to different linguistic styles of instructions, offering a viable pathway toward generalized embodied agents.
Authors: Oussama Zekri, Nicolas Boull\'e
Abstract: Discrete diffusion models have recently gained significant attention due to their ability to process complex discrete structures for language modeling. However, fine-tuning these models with policy gradient methods, as is commonly done in Reinforcement Learning from Human Feedback (RLHF), remains a challenging task. We propose an efficient, broadly applicable, and theoretically justified policy gradient algorithm, called Score Entropy Policy Optimization (\SEPO), for fine-tuning discrete diffusion models over non-differentiable rewards. Our numerical experiments across several discrete generative tasks demonstrate the scalability and efficiency of our method. Our code is available at https://github.com/ozekri/SEPO.
Authors: Tom Szwagier, Xavier Pennec
Abstract: Many machine learning methods look for low-dimensional representations of the data. The underlying subspace can be estimated by first choosing a dimension $q$ and then optimizing a certain objective function over the space of $q$-dimensional subspaces (the Grassmannian). Trying different $q$ yields in general non-nested subspaces, which raises an important issue of consistency between the data representations. In this paper, we propose a simple and easily implementable principle to enforce nestedness in subspace learning methods. It consists in lifting Grassmannian optimization criteria to flag manifolds (the space of nested subspaces of increasing dimension) via nested projectors. We apply the flag trick to several classical machine learning methods and show that it successfully addresses the nestedness issue.
Authors: Alex Alberts, Ilias Bilionis
Abstract: Many inverse problems require reconstructing physical fields from limited and noisy data while incorporating known governing equations. A growing body of work within probabilistic numerics formalizes such tasks via Bayesian inference in function spaces by assigning a physically meaningful prior to the latent field. In this work, we demonstrate that Brownian bridge Gaussian processes can be viewed as a softly-enforced physics-constrained prior for the Poisson equation. We first show equivalence between the variational problem associated with the Poisson equation and a kernel ridge regression objective. Then, through the connection between Gaussian process regression and kernel methods, we identify a Gaussian process for which the posterior mean function and the minimizer to the variational problem agree, thereby placing this PDE-based regularization within a fully Bayesian framework. This connection allows us to probe different theoretical questions, such as convergence and behavior of inverse problems. We then develop a finite-dimensional representation in function space and prove convergence of the projected prior and resulting posterior in Wasserstein distance. Finally, we connect the method to the important problem of identifying model-form error in applications, providing a diagnostic for model misspecification.
Authors: Zakaria Lamine, Abdelatif Hafid, Mohamed Rahouti
Abstract: We present a machine learning approach that leverages persistent homology to classify bacterial flagellar motors into two functional states: rotated and stalled. By embedding protein structural data into a topological framework, we extract multiscale features from filtered simplicial complexes constructed over atomic coordinates. These topological invariants, specifically persistence diagrams and barcodes, capture critical geometric and connectivity patterns that correlate with motor function. The extracted features are vectorized and integrated into a machine learning pipeline that includes dimensionality reduction and supervised classification. Applied to a curated dataset of experimentally characterized flagellar motors from diverse bacterial species, our model demonstrates high classification accuracy and robustness to structural variation. This approach highlights the power of topological data analysis in revealing functionally relevant patterns beyond the reach of traditional geometric descriptors, offering a novel computational tool for protein function prediction.
Authors: Pascal K\"undig, Fabio Sigrist
Abstract: Mixed-effects models are widely used to model data with hierarchical grouping structures and high-cardinality categorical predictor variables. However, for high-dimensional crossed random effects, sparse Cholesky decompositions, the current standard approach, can become prohibitively slow. In this work, we present Krylov subspace-based methods that address these computational bottlenecks and analyze them both theoretically and empirically. In particular, we derive new results on the convergence and accuracy of the preconditioned stochastic Lanczos quadrature and conjugate gradient methods for mixed-effects models, and we develop scalable methods for calculating predictive variances. In experiments with simulated and real-world data, the proposed methods yield speedups by factors of up to about 10,000 and are numerically more stable than Cholesky-based computations as implemented in state-of-the-art packages such as lme4 and glmmTMB. Our methodology is available in the open-source C++ software library GPBoost, with accompanying high-level Python and R packages.
Authors: Daniel F. Villarraga, Ricardo A. Daziano
Abstract: Discrete choice models (DCMs) are used to analyze individual decision-making in contexts such as transportation choices, political elections, and consumer preferences. DCMs play a central role in applied econometrics by enabling inference on key economic variables, such as marginal rates of substitution, rather than focusing solely on predicting choices on new unlabeled data. However, while traditional DCMs offer high interpretability and support for point and interval estimation of economic quantities, these models often underperform in predictive tasks compared to deep learning (DL) models. Despite their predictive advantages, DL models remain largely underutilized in discrete choice due to concerns about their lack of interpretability, unstable parameter estimates, and the absence of established methods for uncertainty quantification. Here, we introduce a deep learning model architecture specifically designed to integrate with approximate Bayesian inference methods, such as Stochastic Gradient Langevin Dynamics (SGLD). Our proposed model collapses to behaviorally informed hypotheses when data is limited, mitigating overfitting and instability in underspecified settings while retaining the flexibility to capture complex nonlinear relationships when sufficient data is available. We demonstrate our approach using SGLD through a Monte Carlo simulation study, evaluating both predictive metrics--such as out-of-sample balanced accuracy--and inferential metrics--such as empirical coverage for marginal rates of substitution interval estimates. Additionally, we present results from two empirical case studies: one using revealed mode choice data in NYC, and the other based on the widely used Swiss train choice stated preference data.
Authors: Shagun Maheshwari, Janghoon Ock, Adeesh Kolluru, Amir Barati Farimani, John R. Kitchin
Abstract: Machine-learning force fields (MLFFs) have emerged as a promising solution for speeding up ab initio molecular dynamics (MD) simulations, where accurate force predictions are critical but often computationally expensive. In this work, we employ GemNet-T, a graph neural network model, as an MLFF and investigate two training strategies: (1) direct training on MD17 (10K samples) without pre-training, and (2) pre-training on the large-scale OC20 dataset followed by fine-tuning on MD17 (10K). While both approaches achieve low force mean absolute errors (MAEs), reaching 5 meV/A per atom, we find that lower force errors do not necessarily guarantee stable MD simulations. Notably, the pre-trained GemNet-T model yields significantly improved simulation stability, sustaining trajectories up to three times longer than the model trained from scratch. By analyzing local properties of the learned force fields, we find that pre-training produces more structured latent representations, smoother force responses to local geometric changes, and more consistent force differences between nearby configurations, all of which contribute to more stable and reliable MD simulations. These findings underscore the value of pre-training on large, diverse datasets to capture complex molecular interactions and highlight that force MAE alone is not always a sufficient metric of MD simulation stability.
Authors: Panyi Dong, Zhiyu Quan
Abstract: With the rapid rise of InsurTech, traditional insurance companies are increasingly exploring alternative data sources and advanced technologies to sustain their competitive edge. This paper provides both a conceptual overview and practical case studies of natural language processing (NLP) and its emerging applications within insurance operations, focusing on transforming raw, unstructured text into structured data suitable for actuarial analysis and decision-making. Leveraging real-world alternative data provided by an InsurTech industry partner that enriches traditional insurance data sources, we apply various NLP techniques to demonstrate feature de-biasing, feature compression, and industry classification in the commercial insurance context. These enriched, text-derived insights not only add to and refine traditional rating factors for commercial insurance pricing but also offer novel perspectives for assessing underlying risk by introducing novel industry classification techniques. Through these demonstrations, we show that NLP is not merely a supplementary tool but a foundational element of modern, data-driven insurance analytics.
Authors: Quan Chen, Chenrui Shi, Qi Chen, Yuwei Wu, Zhi Gao, Xintong Zhang, Rui Gao, Kun Wu, Yunde Jia
Abstract: Learning from long-horizon demonstrations with complex action sequences presents significant challenges for visual imitation learning, particularly in understanding temporal relationships of actions and spatial relationships between objects. In this paper, we propose a new agent framework that incorporates two dedicated reflection modules to enhance both plan and code generation. The plan generation module produces an initial action sequence, which is then verified by the plan reflection module to ensure temporal coherence and spatial alignment with the demonstration video. The code generation module translates the plan into executable code, while the code reflection module verifies and refines the generated code to ensure correctness and consistency with the generated plan. These two reflection modules jointly enable the agent to detect and correct errors in both the plan generation and code generation, improving performance in tasks with intricate temporal and spatial dependencies. To support systematic evaluation, we introduce LongVILBench, a benchmark comprising 300 human demonstrations with action sequences of up to 18 steps. LongVILBench emphasizes temporal and spatial complexity across multiple task types. Experimental results demonstrate that existing methods perform poorly on this benchmark, whereas our new framework establishes a strong baseline for long-horizon visual imitation learning.
Authors: Zemin Xu, Wenbo Xie, Daiqian Xie, P. Hu
Abstract: Here, we introduce the Tensor Atomic Cluster Expansion (TACE), a unified framework formulated entirely in Cartesian space, enabling systematic and consistent prediction of arbitrary structure-dependent tensorial properties. TACE achieves this by decomposing atomic environments into a complete hierarchy of irreducible Cartesian tensors, ensuring symmetry-consistent representations that naturally encode invariance and equivariance constraints. Beyond geometry, TACE incorporates universal embeddings that flexibly integrate diverse attributes including computational levels, charges, magnetic moments and field perturbations. This allows explicit control over external invariants and equivariants in the prediction process. Long-range interactions are also accurately described through the Latent Ewald Summation module within the short-range approximation, providing a rigorous yet computationally efficient treatment of electrostatic and dispersion effects. We demonstrate that TACE attains accuracy, stability, and efficiency on par with or surpassing leading equivariant frameworks across finite molecules and extended materials. This includes in-domain and out-of-domain benchmarks, spectra, Hessian, external-field responses, charged and magnetic systems, multi-fidelity training, heterogeneous catalysis, and even superior performance within the uMLIP benchmark. Crucially, TACE bridges scalar and tensorial modeling and establishes a Cartesian-space paradigm that unifies and extends beyond the design space of spherical-tensor-based methods. This work lays the foundation for a new generation of universal atomistic machine learning models capable of systematically capturing the rich interplay of geometry, fields and material properties within a single coherent framework.
Authors: Akwasi Asare, Thanh-Huy Nguyen, Ulas Bagci
Abstract: Colorectal cancer (CRC) remains one of the leading causes of cancer-related morbidity and mortality worldwide, with gastrointestinal (GI) polyps serving as critical precursors according to the World Health Organization (WHO). Early and accurate segmentation of polyps during colonoscopy is essential for reducing CRC progression, yet manual delineation is labor-intensive and prone to observer variability. Deep learning methods have demonstrated strong potential for automated polyp analysis, but their limited interpretability remains a barrier to clinical adoption. In this study, we present PolypSeg-GradCAM, an explainable deep learning framework that integrates a U-Net architecture with a pre-trained ResNet-34 backbone and Gradient-weighted Class Activation Mapping (Grad-CAM) for transparent polyp segmentation. To ensure rigorous benchmarking, the model was trained and evaluated using 5-Fold Cross-Validation on the Kvasir-SEG dataset of 1,000 annotated endoscopic images. Experimental results show a mean Dice coefficient of 0.8902 +/- 0.0125, a mean Intersection-over-Union (IoU) of 0.8023, and an Area Under the Receiver Operating Characteristic Curve (AUC-ROC) of 0.9722. Advanced quantitative analysis using an optimal threshold yielded a Sensitivity of 0.9058 and Precision of 0.9083. Additionally, Grad-CAM visualizations confirmed that predictions were guided by clinically relevant regions, offering insight into the model's decision-making process. This study demonstrates that integrating segmentation accuracy with interpretability can support the development of trustworthy AI-assisted colonoscopy tools.
Authors: Sahand Tangerami, Nicholas A. Mecholsky, Francesco Sorrentino
Abstract: Machine learning has become a fundamental approach for modeling, prediction, and control, enabling systems to learn from data and perform complex tasks. Reservoir computing is a machine learning tool that leverages high-dimensional dynamical systems to efficiently process temporal data for prediction and observation tasks. Traditionally, the connectivity of the network that underlies a reservoir computer (RC) is generated randomly, lacking a principled design. Here, we focus on optimizing the connectivity of a linear RC to improve its performance and interpretability, which we achieve by decoupling the RC dynamics into a number of independent modes. We then proceed to optimize each one of these modes to perform a given task, which corresponds to selecting an optimal RC connectivity in terms of a given set of eigenvalues of the RC adjacency matrix. Simulations on networks of varying sizes show that the optimized RC significantly outperforms randomly constructed reservoirs in both training and testing phases and often surpasses nonlinear reservoirs of comparable size. This approach provides both practical performance advantages and theoretical guidelines for designing efficient, task-specific, and analytically transparent RC architectures.
Authors: Muhammad Bilal
Abstract: Time-critical networking requires low-latency decisions from sparse and bursty telemetry, where fixed-step neural inference waste computation. We introduce Network-Optimised Spiking (NOS), a two-state neuron whose variables correspond to normalised queue occupancy and a recovery resource. NOS combines a saturating excitability nonlinearity for finite buffers, service and damping leaks, graph-local inputs with per-link gates and delays, and differentiable resets compatible with surrogate gradients and neuromorphic deployment. We establish existence and uniqueness of subthreshold equilibria, derive Jacobian-based local stability tests, and obtain a scalar network stability threshold that separates topology from node physics through a Perron-mode spectral condition. A stochastic arrival model aligned with telemetry smoothing links NOS responses to classical queueing behaviour while explaining increased variability near stability margins. Across chain, star, and scale-free graphs, NOS improves early-warning F1 and detection latency over MLP, RNN, GRU, and temporal-GNN baselines under a common residual-based protocol, while providing practical calibration and stability rules suited to resource-constrained networking deployments. Code and Demos: https://mbilal84.github.io/nos-snn-networking/
Authors: Eoin Quinn, Marco Carobene, Jean Quentin, Sebastien Boyer, Miguel Arbes\'u, Oliver Bent
Abstract: While deep learning has revolutionized the prediction of rigid protein structures, modelling the conformational ensembles of Intrinsically Disordered Proteins (IDPs) remains a key frontier. Current AI paradigms present a trade-off: Protein Language Models (PLMs) capture evolutionary statistics but lack explicit physical grounding, while generative models trained to model full ensembles are computationally expensive. In this work we critically assess these limits and propose a path forward. We introduce GeoGraph, a simulation-informed surrogate trained to predict ensemble-averaged statistics of residue-residue contact-map topology directly from sequence. By featurizing coarse-grained molecular dynamics simulations into residue- and sequence-level graph descriptors, we create a robust and information-rich learning target. Our evaluation demonstrates that this approach yields representations that are more predictive of key biophysical properties than existing methods.
Authors: Siqi Zeng
Abstract: Large language models should follow hierarchical instructions where system prompts override user inputs, yet recent work shows they often ignore this rule while strongly obeying social cues such as authority or consensus. We extend these behavioral findings with mechanistic interpretations on a large-scale dataset. Linear probing shows conflict-decision signals are encoded early, with system-user and social conflicts forming distinct subspaces. Direct Logit Attribution reveals stronger internal conflict detection in system-user cases but consistent resolution only for social cues. Steering experiments show that, despite using social cues, the vectors surprisingly amplify instruction following in a role-agnostic way. Together, these results explain fragile system obedience and underscore the need for lightweight hierarchy-sensitive alignment methods.
Authors: Enrique Zuazua
Abstract: Control theory of dynamical systems offers a powerful framework for tackling challenges in deep neural networks and other machine learning architectures. We show that concepts such as simultaneous and ensemble controllability offer new insights into the classification and representation properties of deep neural networks, while the control and optimization of static systems can be employed to better understand the performance of shallow networks. Inspired by the classical concept of turnpike, we also explore the relationship between dynamic and static neural networks, where depth is traded for width, and the role of transformers as mechanisms for accelerating classical neural network tasks. We also exploit the expressive power of neural networks (exemplified, for instance, by the Universal Approximation Theorem) to develop a novel hybrid modeling methodology, the Hybrid-Cooperative Learning (HYCO), combining mechanics and data-driven methods in a game-theoretic setting. Finally, we describe how classical properties of diffusion processes, long established in the context of partial differential equations, contribute to explaining the success of modern generative artificial intelligence (AI). We present an overview of our recent results in these areas, illustrating how control, machine learning, numerical analysis, and partial differential equations come together to motivate a fertile ground for future research.
Authors: Ana Lawry Aguila, Dina Zemlyanker, You Cheng, Sudeshna Das, Daniel C. Alexander, Oula Puonti, Annabel Sorby-Adams, W. Taylor Kimberly, Juan Eugenio Iglesias
Abstract: Diffusion models have recently emerged as powerful generative models in medical imaging. However, it remains a major challenge to combine these data-driven models with domain knowledge to guide brain imaging problems. In neuroimaging, Bayesian inverse problems have long provided a successful framework for inference tasks, where incorporating domain knowledge of the imaging process enables robust performance without requiring extensive training data. However, the anatomical modeling component of these approaches typically relies on classical mathematical priors that often fail to capture the complex structure of brain anatomy. In this work, we present the first general-purpose application of diffusion models as priors for solving a wide range of medical imaging inverse problems. Our approach leverages a score-based diffusion prior trained extensively on diverse brain MRI data, paired with flexible forward models that capture common image processing tasks such as super-resolution, bias field correction, inpainting, and combinations thereof. We further demonstrate how our framework can refine outputs from existing deep learning methods to improve anatomical fidelity. Experiments on heterogeneous clinical and research MRI data show that our method achieves state-of-the-art performance producing consistent, high-quality solutions without requiring paired training datasets. These results highlight the potential of diffusion priors as versatile tools for brain MRI analysis.
Authors: El Mahdi Chayti, Taha El Bakkali El Kadi, Omar Saadi, Martin Jaggi
Abstract: We revisit random search for stochastic optimization, where only noisy function evaluations are available. We show that the method works under weaker smoothness assumptions than previously considered, and that stronger assumptions enable improved guarantees. In the finite-sum setting, we design a variance-reduced variant that leverages multiple samples to accelerate convergence. Our analysis relies on a simple translation invariance property, which provides a principled way to balance noise and reduce variance.
Authors: El Mahdi Chayti, Martin Jaggi
Abstract: Second-order methods promise faster convergence but are rarely used in practice because Hessian computations and decompositions are far more expensive than gradients. We propose a \emph{split-client} framework where gradients and curvature are computed asynchronously by separate clients. This abstraction captures realistic delays and inexact Hessian updates while avoiding the manual tuning required by Lazy Hessian methods. Focusing on cubic regularization, we show that our approach retains strong convergence guarantees and achieves a provable wall-clock speedup of order $\sqrt{\tau}$, where $\tau$ is the relative time needed to compute and decompose the Hessian compared to a gradient step. Since $\tau$ can be orders of magnitude larger than one in high-dimensional problems, this improvement is practically significant. Experiments on synthetic and real datasets confirm the theory: asynchronous curvature consistently outperforms vanilla and Lazy Hessian baselines, while maintaining second-order accuracy.
Authors: Shayan Nejadshamsi, Yuanyuan Zhang, Shadi Zaki, Brock Porth, Lysa Porth, Vahab Khoshdel
Abstract: Accurate and timely crop yield prediction is crucial for global food security and modern agricultural management. Traditional methods often lack the scalability and granularity required for precision farming. This paper introduces FARM: Fine-tuning Agricultural Regression Models, a deep learning framework designed for high-resolution, intra-field canola yield prediction. FARM leverages a pre-trained, large-scale geospatial foundation model (Prithvi-EO-2.0-600M) and adapts it for a continuous regression task, transforming multi-temporal satellite imagery into dense, pixel-level (30 m) yield maps. Evaluated on a comprehensive dataset from the Canadian Prairies, FARM achieves a Root Mean Squared Error (RMSE) of 0.44 and an R^2 of 0.81. Using an independent high-resolution yield monitor dataset, we further show that fine-tuning FARM on limited ground-truth labels outperforms training the same architecture from scratch, confirming the benefit of pre-training on large, upsampled county-level data for data-scarce precision agriculture. These results represent improvement over baseline architectures like 3D-CNN and DeepYield, which highlight the effectiveness of fine-tuning foundation models for specialized agricultural applications. By providing a continuous, high-resolution output, FARM offers a more actionable tool for precision agriculture than conventional classification or county-level aggregation methods. This work validates a novel approach that bridges the gap between large-scale Earth observation and on-farm decision-making, offering a scalable solution for detailed agricultural monitoring.
Authors: Tom Sprunck, Marcelo Pereyra, Tobias Liaudat
Abstract: Modern imaging techniques heavily rely on Bayesian statistical models to address difficult image reconstruction and restoration tasks. This paper addresses the objective evaluation of such models in settings where ground truth is unavailable, with a focus on model selection and misspecification diagnosis. Existing unsupervised model evaluation methods are often unsuitable for computational imaging due to their high computational cost and incompatibility with modern image priors defined implicitly via machine learning models. We herein propose a general methodology for unsupervised model selection and misspecification detection in Bayesian imaging sciences, based on a novel combination of Bayesian cross-validation and data fission, a randomized measurement splitting technique. The approach is compatible with any Bayesian imaging sampler, including diffusion and plug-and-play samplers. We demonstrate the methodology through experiments involving various scoring rules and types of model misspecification, where we achieve excellent selection and detection accuracy with a low computational cost.
Authors: Jack Brady, Bernhard Sch\"olkopf, Thomas Kipf, Simon Buchholz, Wieland Brendel
Abstract: It has been hypothesized that human-level visual perception requires a generative approach in which internal representations result from inverting a decoder. Yet today's most successful vision models are non-generative, relying on an encoder that maps images to representations without decoder inversion. This raises the question of whether generation is, in fact, necessary for machines to achieve human-level visual perception. To address this, we study whether generative and non-generative methods can achieve compositional generalization, a hallmark of human perception. Under a compositional data generating process, we formalize the inductive biases required to guarantee compositional generalization in decoder-based (generative) and encoder-based (non-generative) methods. We then show theoretically that enforcing these inductive biases on encoders is generally infeasible using regularization or architectural constraints. In contrast, for generative methods, the inductive biases can be enforced straightforwardly, thereby enabling compositional generalization by constraining a decoder and inverting it. We highlight how this inversion can be performed efficiently, either online through gradient-based search or offline through generative replay. We examine the empirical implications of our theory by training a range of generative and non-generative methods on photorealistic image datasets. We find that, without the necessary inductive biases, non-generative methods often fail to generalize compositionally and require large-scale pretraining or added supervision to improve generalization. By comparison, generative methods yield significant improvements in compositional generalization, without requiring additional data, by leveraging suitable inductive biases on a decoder along with search and replay.
Authors: Junkai Ji, Zhangfan Yang, Dong Xu, Ruibin Bai, Jianqiang Li, Tingjun Hou, Zexuan Zhu
Abstract: Drug discovery is a time-consuming and expensive process, with traditional high-throughput and docking-based virtual screening hampered by low success rates and limited scalability. Recent advances in generative modelling, including autoregressive, diffusion, and flow-based approaches, have enabled de novo ligand design beyond the limits of enumerative screening. Yet these models often suffer from inadequate generalization, limited interpretability, and an overemphasis on binding affinity at the expense of key pharmacological properties, thereby restricting their translational utility. Here we present Trio, a molecular generation framework integrating fragment-based molecular language modeling, reinforcement learning, and Monte Carlo tree search, for effective and interpretable closed-loop targeted molecular design. Through the three key components, Trio enables context-aware fragment assembly, enforces physicochemical and synthetic feasibility, and guides a balanced search between the exploration of novel chemotypes and the exploitation of promising intermediates within protein binding pockets. Experimental results show that Trio reliably achieves chemically valid and pharmacologically enhanced ligands, outperforming state-of-the-art approaches with improved binding affinity (+7.85%), drug-likeness (+11.10%) and synthetic accessibility (+12.05%), while expanding molecular diversity more than fourfold. By combining generalization, plausibility, and interpretability, Trio establishes a closed-loop generative paradigm that redefines how chemical space can be navigated, offering a transformative foundation for the next era of AI-driven drug discovery.
Authors: Kaiyuan Xu
Abstract: In recent years, the proliferation of misinformation and fake news has posed serious threats to individuals and society, spurring intense research into automated detection methods. Previous work showed that integrating content, user preferences, and propagation structure achieves strong performance, but leaves all graph-level representation learning entirely to the GNN, hiding any explicit topological cues. To close this gap, we introduce a lightweight enhancement: for each node, we append two classical graph-theoretic metrics, degree centrality and local clustering coefficient, to its original BERT and profile embeddings, thus explicitly flagging the roles of hub and community. In the UPFD Politifact subset, this simple modification boosts macro F1 from 0.7753 to 0.8344 over the original baseline. Our study not only demonstrates the practical value of explicit topology features in fake-news detection but also provides an interpretable, easily reproducible template for fusing graph metrics in other information-diffusion tasks.
Authors: Yin Liu, Jianwen Cai, Didong Li
Abstract: Classical statistical learning theory predicts a U-shaped relationship between test loss and model capacity, driven by the bias-variance trade-off. Recent advances in modern machine learning have revealed a more complex pattern, \textit{double-descent}, in which test loss, after peaking near the interpolation threshold, decreases again as model capacity continues to grow. While this behavior has been extensively analyzed in regression and classification, its manifestation in survival analysis remains unexplored. This study investigates overparametrization in four representative survival models: DeepSurv, PC-Hazard, Nnet-Survival, and N-MTLR. We rigorously define \textit{interpolation} and \textit{finite-norm interpolation}, two key characteristics of loss-based models to understand \textit{double-descent}. We then show the existence (or absence) of \textit{(finite-norm) interpolation} of all four models. Our findings clarify how likelihood-based losses and model implementation jointly determine the feasibility of \textit{interpolation} and show that overparametrization should not be regarded as benign for survival models. All theoretical results are supported by numerical experiments that highlight the distinct generalization behaviors of survival models.
Authors: Kei Saito
Abstract: Current artificial intelligence systems, despite remarkable capabilities in text generation and pattern recognition, exhibit a fundamental architectural limitation: they resolve ambiguity prematurely. This premature semantic collapse -- the tendency to collapse multiple valid interpretations into a single output -- stems from classical identity assumptions embedded in standard neural architectures. We propose Non-Resolution Reasoning (NRR), a computational framework that treats ambiguity retention as a valid reasoning mode rather than a defect to be eliminated. NRR introduces three core principles: (1) Non-Identity ($A \neq A$) -- the same symbol refers to different entities across contexts; (2) Approximate Identity ($A \approx A$) -- entities share partial structural overlap without being identical; and (3) Non-Resolution -- conflicting interpretations can coexist without forced convergence. We formalize these principles through three architectural components: Multi-Vector Embeddings for context-dependent representation, Non-Collapsing Attention for parallel interpretation retention, and Contextual Identity Tracking (CIT) for maintaining $A \neq A$ across inference. We demonstrate NRR's advantages through case studies in paradox handling, creative generation, and context-dependent reasoning. Crucially, we provide a minimal empirical validation on a synthetic context-shift task where an NRR-lite model achieves 90.9% out-of-distribution accuracy compared to 9.1% for standard architectures, demonstrating that ambiguity preservation enables structural generalization. NRR challenges the assumption that meaning must collapse to be useful, offering a foundation for AI systems capable of sophisticated ambiguity handling and creative reasoning. The question is not whether AI should resolve ambiguity, but when, how, and under whose control.
Authors: Elham Kiyani, Amit Makarand Deshpande, Madhura Limaye, Zhiwei Gao, Sai Aditya Pradeep, Srikanth Pilla, Gang Li, Zhen Li, George Em Karniadakis
Abstract: Fiber reinforcement and polymer matrix respond differently to manufacturing conditions due to mismatch in coefficient of thermal expansion and matrix shrinkage during curing of thermosets. These heterogeneities generate residual stresses over multiple length scales, whose partial release leads to process-induced deformation (PID), requiring accurate prediction and mitigation via optimized non-isothermal cure cycles. This study considers a unidirectional AS4 carbon fiber/amine bi-functional epoxy prepreg and models PID using a two-mechanism framework that accounts for thermal expansion/shrinkage and cure shrinkage. The model is validated against manufacturing trials to identify initial and boundary conditions, then used to generate PID responses for a diverse set of non-isothermal cure cycles (time-temperature profiles). Building on this physics-based foundation, we develop a data-driven surrogate based on Deep Operator Networks (DeepONets). A DeepONet is trained on a dataset combining high-fidelity simulations with targeted experimental measurements of PID. We extend this to a Feature-wise Linear Modulation (FiLM) DeepONet, where branch-network features are modulated by external parameters, including the initial degree of cure, enabling prediction of time histories of degree of cure, viscosity, and deformation. Because experimental data are available only at limited time instances (for example, final deformation), we use transfer learning: simulation-trained trunk and branch networks are fixed and only the final layer is updated using measured final deformation. Finally, we augment the framework with Ensemble Kalman Inversion (EKI) to quantify uncertainty under experimental conditions and to support optimization of cure schedules for reduced PID in composites.
Authors: Yen-Ju Lu, Kunxiao Gao, Mingrui Liang, Helin Wang, Thomas Thebaud, Laureano Moro-Velazquez, Najim Dehak, Jesus Villalba
Abstract: Recent audio language models can follow long conversations. However, research on emotion-aware or spoken dialogue summarization is constrained by the lack of data that links speech, summaries, and paralinguistic cues. We introduce Spoken DialogSum, the first corpus aligning raw conversational audio with factual summaries, emotion-rich summaries, and utterance-level labels for speaker age, gender, and emotion. The dataset is built in two stages: first, an LLM rewrites DialogSum scripts with Switchboard-style fillers and back-channels, then tags each utterance with emotion, pitch, and speaking rate. Second, an expressive TTS engine synthesizes speech from the tagged scripts, aligned with paralinguistic labels. Spoken DialogSum comprises 13,460 emotion-diverse dialogues, each paired with both a factual and an emotion-focused summary. We release an online demo at https://fatfat-emosum.github.io/EmoDialog-Sum-Audio-Samples/, with plans to release the full dataset in the near future. Baselines show that an Audio-LLM raises emotional-summary ROUGE-L by 28% relative to a cascaded ASR-LLM system, confirming the value of end-to-end speech modeling.
URLs: https://fatfat-emosum.github.io/EmoDialog-Sum-Audio-Samples/,
Authors: Georg Siedel, Rojan Regmi, Abhirami Anand, Weijia Shao, Silvia Vock, Andrey Morozov
Abstract: This paper proposes a training data augmentation pipeline that combines synthetic image data with neural style transfer in order to address the vulnerability of deep vision models to common corruptions. We show that although applying style transfer on synthetic images degrades their quality with respect to the common FID metric, these images are surprisingly beneficial for model training. We conduct a systematic empirical analysis of the effects of both augmentations and their key hyperparameters on the performance of image classifiers. Our results demonstrate that stylization and synthetic data complement each other well and can be combined with popular rule-based data augmentation techniques such as TrivialAugment, while not working with others. Our method achieves state-of-the-art corruption robustness on several small-scale image classification benchmarks, reaching 93.54%, 74.9% and 50.86% robust accuracy on CIFAR-10-C, CIFAR-100-C and TinyImageNet-C, respectively