Authors: Tony Shen, Seonghwan Seo, Ross Irwin, Kieran Didi, Simon Olsson, Woo Youn Kim, Martin Ester
Abstract: Many generative applications, such as synthesis-based 3D molecular design, involve constructing compositional objects with continuous features. Here, we introduce Compositional Generative Flows (CGFlow), a novel framework that extends flow matching to generate objects in compositional steps while modeling continuous states. Our key insight is that modeling compositional state transitions can be formulated as a straightforward extension of the flow matching interpolation process. We further build upon the theoretical foundations of generative flow networks (GFlowNets), enabling reward-guided sampling of compositional structures. We apply CGFlow to synthesizable drug design by jointly designing the molecule's synthetic pathway with its 3D binding pose. Our approach achieves state-of-the-art binding affinity on all 15 targets from the LIT-PCBA benchmark, and 5.8$\times$ improvement in sampling efficiency compared to 2D synthesis-based baseline. To our best knowledge, our method is also the first to achieve state of-art-performance in both Vina Dock (-9.38) and AiZynth success rate (62.2\%) on the CrossDocked benchmark.
Authors: Xiaoyi Wu, Ravi Seshadri, Filipe Rodrigues, Carlos Lima Azevedo
Abstract: Tradable credit schemes (TCS) are an increasingly studied alternative to congestion pricing, given their revenue neutrality and ability to address issues of equity through the initial credit allocation. Modeling TCS to aid future design and implementation is associated with challenges involving user and market behaviors, demand-supply dynamics, and control mechanisms. In this paper, we focus on the latter and address the day-to-day dynamic tolling problem under TCS, which is formulated as a discrete-time Markov Decision Process and solved using reinforcement learning (RL) algorithms. Our results indicate that RL algorithms achieve travel times and social welfare comparable to the Bayesian optimization benchmark, with generalization across varying capacities and demand levels. We further assess the robustness of RL under different hyperparameters and apply regularization techniques to mitigate action oscillation, which generates practical tolling strategies that are transferable under day-to-day demand and supply variability. Finally, we discuss potential challenges such as scaling to large networks, and show how transfer learning can be leveraged to improve computational efficiency and facilitate the practical deployment of RL-based TCS solutions.
Authors: Iago Chaves, Victor Farias, Amanda Perez, Diego Parente, Javam Machado
Abstract: Differentially private selection mechanisms offer strong privacy guarantees for queries aiming to identify the top-scoring element r from a finite set R, based on a dataset-dependent utility function. While selection queries are fundamental in data science, few mechanisms effectively ensure their privacy. Furthermore, most approaches rely on global sensitivity to achieve differential privacy (DP), which can introduce excessive noise and impair downstream inferences. To address this limitation, we propose the Smooth Noisy Max (SNM) mechanism, which leverages smooth sensitivity to yield provably tighter (upper bounds on) expected errors compared to global sensitivity-based methods. Empirical results demonstrate that SNM is more accurate than state-of-the-art differentially private selection methods in three applications: percentile selection, greedy decision trees, and random forests.
Authors: Chaojian Li, Zhifan Ye, Massimiliano Lupo Pasini, Jong Youl Choi, Cheng Wan, Yingyan Celine Lin, Prasanna Balaprakash
Abstract: Atomistic materials modeling is a critical task with wide-ranging applications, from drug discovery to materials science, where accurate predictions of the target material property can lead to significant advancements in scientific discovery. Graph Neural Networks (GNNs) represent the state-of-the-art approach for modeling atomistic material data thanks to their capacity to capture complex relational structures. While machine learning performance has historically improved with larger models and datasets, GNNs for atomistic materials modeling remain relatively small compared to large language models (LLMs), which leverage billions of parameters and terabyte-scale datasets to achieve remarkable performance in their respective domains. To address this gap, we explore the scaling limits of GNNs for atomistic materials modeling by developing a foundational model with billions of parameters, trained on extensive datasets in terabyte-scale. Our approach incorporates techniques from LLM libraries to efficiently manage large-scale data and models, enabling both effective training and deployment of these large-scale GNN models. This work addresses three fundamental questions in scaling GNNs: the potential for scaling GNN model architectures, the effect of dataset size on model accuracy, and the applicability of LLM-inspired techniques to GNN architectures. Specifically, the outcomes of this study include (1) insights into the scaling laws for GNNs, highlighting the relationship between model size, dataset volume, and accuracy, (2) a foundational GNN model optimized for atomistic materials modeling, and (3) a GNN codebase enhanced with advanced LLM-based training techniques. Our findings lay the groundwork for large-scale GNNs with billions of parameters and terabyte-scale datasets, establishing a scalable pathway for future advancements in atomistic materials modeling.
Authors: Hsing-Huan Chung, Shravan Chaudhari, Xing Han, Yoav Wald, Suchi Saria, Joydeep Ghosh
Abstract: Dynamic graph learning is essential for applications involving temporal networks and requires effective modeling of temporal relationships. Seminal attention-based models like TGAT and DyGFormer rely on sinusoidal time encoders to capture temporal relationships between edge events. In this paper, we study a simpler alternative: the linear time encoder, which avoids temporal information loss caused by sinusoidal functions and reduces the need for high dimensional time encoders. We show that the self-attention mechanism can effectively learn to compute time spans from linear time encodings and extract relevant temporal patterns. Through extensive experiments on six dynamic graph datasets, we demonstrate that the linear time encoder improves the performance of TGAT and DyGFormer in most cases. Moreover, the linear time encoder can lead to significant savings in model parameters with minimal performance loss. For example, compared to a 100-dimensional sinusoidal time encoder, TGAT with a 2-dimensional linear time encoder saves 43% of parameters and achieves higher average precision on five datasets. These results can be readily used to positively impact the design choices of a wide variety of dynamic graph learning architectures. The experimental code is available at: https://github.com/hsinghuan/dg-linear-time.git.
Authors: Kapil Chawla, William Holmes
Abstract: In this article we develop a Physics Informed Neural Network (PINN) approach to simulate ice sheet dynamics governed by the Shallow Ice Approximation. This problem takes the form of a time-dependent parabolic obstacle problem. Prior work has used this approach to address the stationary obstacle problem and here we extend it to the time dependent problem. Through comprehensive 1D and 2D simulations, we validate the model's effectiveness in capturing complex free-boundary conditions. By merging traditional mathematical modeling with cutting-edge deep learning methods, this approach provides a scalable and robust solution for predicting temporal variations in ice thickness. To illustrate this approach in a real world setting, we simulate the dynamics of the Devon Ice Cap, incorporating aerogeophysical data from 2000 and 2018.
Authors: Jiawei Xu, Yonggeon Lee, Anthony Elkommos Youssef, Eunjin Yun, Tinglin Huang, Tianjian Guo, Hamidreza Saber, Rex Ying, Ying Ding
Abstract: This study addresses the challenge of predicting post-stroke rigidity by emphasizing feature interactions through graph-based explainable AI. Post-stroke rigidity, characterized by increased muscle tone and stiffness, significantly affects survivors' mobility and quality of life. Despite its prevalence, early prediction remains limited, delaying intervention. We analyze 519K stroke hospitalization records from the Healthcare Cost and Utilization Project dataset, where 43% of patients exhibited rigidity. We compare traditional approaches such as Logistic Regression, XGBoost, and Transformer with graph-based models like Graphormer and Graph Attention Network. These graph models inherently capture feature interactions and incorporate intrinsic or post-hoc explainability. Our results show that graph-based methods outperform others (AUROC 0.75), identifying key predictors such as NIH Stroke Scale and APR-DRG mortality risk scores. They also uncover interactions missed by conventional models. This research provides a novel application of graph-based XAI in stroke prognosis, with potential to guide early identification and personalized rehabilitation strategies.
Authors: Yifan Yang, Yang Liu, Parinaz Naghizadeh
Abstract: The performance of algorithmic decision rules is largely dependent on the quality of training datasets available to them. Biases in these datasets can raise economic and ethical concerns due to the resulting algorithms' disparate treatment of different groups. In this paper, we propose algorithms for sequentially debiasing the training dataset through adaptive and bounded exploration in a classification problem with costly and censored feedback. Our proposed algorithms balance between the ultimate goal of mitigating the impacts of data biases -- which will in turn lead to more accurate and fairer decisions, and the exploration risks incurred to achieve this goal. Specifically, we propose adaptive bounds to limit the region of exploration, and leverage intermediate actions which provide noisy label information at a lower cost. We analytically show that such exploration can help debias data in certain distributions, investigate how {algorithmic fairness interventions} can work in conjunction with our proposed algorithms, and validate the performance of these algorithms through numerical experiments on synthetic and real-world data.
Authors: Michael Bowling, Esraa Elelimy
Abstract: Algorithms and approaches for continual reinforcement learning have gained increasing attention. Much of this early progress rests on the foundations and standard practices of traditional reinforcement learning, without questioning if they are well-suited to the challenges of continual learning agents. We suggest that many core foundations of traditional RL are, in fact, antithetical to the goals of continual reinforcement learning. We enumerate four such foundations: the Markov decision process formalism, a focus on optimal policies, the expected sum of rewards as the primary evaluation metric, and episodic benchmark environments that embrace the other three foundations. Shedding such sacredly held and taught concepts is not easy. They are self-reinforcing in that each foundation depends upon and holds up the others, making it hard to rethink each in isolation. We propose an alternative set of all four foundations that are better suited to the continual learning setting. We hope to spur on others in rethinking the traditional foundations, proposing and critiquing alternatives, and developing new algorithms and approaches enabled by better-suited foundations.
Authors: Jinfeng Zhuang, Yinrui Li, Runze Su, Ke Xu, Zhixuan Shao, Kungang Li, Ling Leng, Han Sun, Meng Qi, Yixiong Meng, Yang Tang, Zhifang Liu, Qifei Shen, Aayush Mudgal
Abstract: The predictions of click through rate (CTR) and conversion rate (CVR) play a crucial role in the success of ad-recommendation systems. A Deep Hierarchical Ensemble Network (DHEN) has been proposed to integrate multiple feature crossing modules and has achieved great success in CTR prediction. However, its performance for CVR prediction is unclear in the conversion ads setting, where an ad bids for the probability of a user's off-site actions on a third party website or app, including purchase, add to cart, sign up, etc. A few challenges in DHEN: 1) What feature-crossing modules (MLP, DCN, Transformer, to name a few) should be included in DHEN? 2) How deep and wide should DHEN be to achieve the best trade-off between efficiency and efficacy? 3) What hyper-parameters to choose in each feature-crossing module? Orthogonal to the model architecture, the input personalization features also significantly impact model performance with a high degree of freedom. In this paper, we attack this problem and present our contributions biased to the applied data science side, including: First, we propose a multitask learning framework with DHEN as the single backbone model architecture to predict all CVR tasks, with a detailed study on how to make DHEN work effectively in practice; Second, we build both on-site real-time user behavior sequences and off-site conversion event sequences for CVR prediction purposes, and conduct ablation study on its importance; Last but not least, we propose a self-supervised auxiliary loss to predict future actions in the input sequence, to help resolve the label sparseness issue in CVR prediction. Our method achieves state-of-the-art performance compared to previous single feature crossing modules with pre-trained user personalization features.
Authors: Qiuwu Sha, Tengda Tang, Xinyu Du, Jie Liu, Yixian Wang, Yuan Sheng
Abstract: This study proposes a credit card fraud detection method based on Heterogeneous Graph Neural Network (HGNN) to address fraud in complex transaction networks. Unlike traditional machine learning methods that rely solely on numerical features of transaction records, this approach constructs heterogeneous transaction graphs. These graphs incorporate multiple node types, including users, merchants, and transactions. By leveraging graph neural networks, the model captures higher-order transaction relationships. A Graph Attention Mechanism is employed to dynamically assign weights to different transaction relationships. Additionally, a Temporal Decay Mechanism is integrated to enhance the model's sensitivity to time-related fraud patterns. To address the scarcity of fraudulent transaction samples, this study applies SMOTE oversampling and Cost-sensitive Learning. These techniques strengthen the model's ability to identify fraudulent transactions. Experimental results demonstrate that the proposed method outperforms existing GNN models, including GCN, GAT, and GraphSAGE, on the IEEE-CIS Fraud Detection dataset. The model achieves notable improvements in both accuracy and OC-ROC. Future research may explore the integration of dynamic graph neural networks and reinforcement learning. Such advancements could enhance the real-time adaptability of fraud detection systems and provide more intelligent solutions for financial risk control.
Authors: Aashiq Muhamed, Jacopo Bonato, Mona Diab, Virginia Smith
Abstract: Machine unlearning is a promising approach to improve LLM safety by removing unwanted knowledge from the model. However, prevailing gradient-based unlearning methods suffer from issues such as high computational costs, hyperparameter instability, poor sequential unlearning capability, vulnerability to relearning attacks, low data efficiency, and lack of interpretability. While Sparse Autoencoders are well-suited to improve these aspects by enabling targeted activation-based unlearning, prior approaches underperform gradient-based methods. This work demonstrates that, contrary to these earlier findings, SAEs can significantly improve unlearning when employed dynamically. We introduce $\textbf{Dynamic DAE Guardrails}$ (DSG), a novel method for precision unlearning that leverages principled feature selection and a dynamic classifier. Our experiments show DSG substantially outperforms leading unlearning methods, achieving superior forget-utility trade-offs. DSG addresses key drawbacks of gradient-based approaches for unlearning -- offering enhanced computational efficiency and stability, robust performance in sequential unlearning, stronger resistance to relearning attacks, better data efficiency including zero-shot settings, and more interpretable unlearning.
Authors: Eleanor Wallach, Sage Siler, Jing Deng
Abstract: Federated Learning (FL) has been introduced as a way to keep data local to clients while training a shared machine learning model, as clients train on their local data and send trained models to a central aggregator. It is expected that FL will have a huge implication on Mobile Edge Computing, the Internet of Things, and Cross-Silo FL. In this paper, we focus on the widely used FedAvg algorithm to explore the effect of the number of clients in FL. We find a significant deterioration of learning accuracy for FedAvg as the number of clients increases. To address this issue for a general application, we propose a method called Knowledgeable Client Insertion (KCI) that introduces a very small number of knowledgeable clients to the MEC setting. These knowledgeable clients are expected to have accumulated a large set of data samples to help with training. With the help of KCI, the learning accuracy of FL increases much faster even with a normal FedAvg aggregation technique. We expect this approach to be able to provide great privacy protection for clients against security attacks such as model inversion attacks. Our code is available at https://github.com/Eleanor-W/KCI_for_FL.
Authors: Ryoma Sato, Shinji Ito
Abstract: While classical formulations of multi-armed bandit problems assume that each arm's reward is independent and stationary, real-world applications often involve non-stationary environments and interdependencies between arms. In particular, selecting one arm may influence the future rewards of other arms, a scenario not adequately captured by existing models such as rotting bandits or restless bandits. To address this limitation, we propose the influential bandit problem, which models inter-arm interactions through an unknown, symmetric, positive semi-definite interaction matrix that governs the dynamics of arm losses. We formally define this problem and establish two regret lower bounds, including a superlinear $\Omega(T^2 / \log^2 T)$ bound for the standard UCB algorithm and an algorithm-independent $\Omega(T)$ bound, which highlight the inherent difficulty of the setting. We then introduce a new algorithm based on a lower confidence bound (LCB) estimator tailored to the structure of the loss dynamics. Under mild assumptions, our algorithm achieves a regret of $O(KT \log T)$, which is nearly optimal in terms of its dependence on the time horizon. The algorithm is simple to implement and computationally efficient. Empirical evaluations on both synthetic and real-world datasets demonstrate the presence of inter-arm influence and confirm the superior performance of our method compared to conventional bandit algorithms.
Authors: Jiaqi He, Xiangwen Luo, Yiping Wang
Abstract: At the current stage, deep learning-based methods have demonstrated excellent capabilities in evaluating aerodynamic performance, significantly reducing the time and cost required for traditional computational fluid dynamics (CFD) simulations. However, when faced with the task of processing extremely complex three-dimensional (3D) vehicle models, the lack of large-scale datasets and training resources, coupled with the inherent diversity and complexity of the geometry of different vehicle models, means that the prediction accuracy and versatility of these networks are still not up to the level required for current production. In view of the remarkable success of Transformer models in the field of natural language processing and their strong potential in the field of image processing, this study innovatively proposes a point cloud learning framework called DrivAer Transformer (DAT). The DAT structure uses the DrivAerNet++ dataset, which contains high-fidelity CFD data of industrial-standard 3D vehicle shapes. enabling accurate estimation of air drag directly from 3D meshes, thus avoiding the limitations of traditional methods such as 2D image rendering or signed distance fields (SDF). DAT enables fast and accurate drag prediction, driving the evolution of the aerodynamic evaluation process and laying the critical foundation for introducing a data-driven approach to automotive design. The framework is expected to accelerate the vehicle design process and improve development efficiency.
Authors: Liu Xiao, Li Zhiyuan, Lin Yueyu
Abstract: State-based sequence models like RWKV-7 offer a compelling alternative to Transformer architectures, achieving linear complexity while demonstrating greater expressive power in short-context scenarios and enabling state tracking beyond the \(\text{TC}^0\) complexity class. However, RWKV-7 lacks mechanisms for token-parameter interactions and native scalability, limiting its adaptability and growth without retraining. In this paper, we propose \textbf{Meta-State}, a novel extension to RWKV-7 that replaces attention mechanisms with a fully state-driven approach, integrating token-parameter interactions through a \textbf{Self-State Encoder} (SSE) mechanism. The SSE repurposes a portion of the RWKV-7 Weighted Key-Value (WKV) state as transformation weights to encode token-parameter interactions in a linear, state-driven manner without introducing new trainable matrices or softmax operations, while preserving the autoregressive property of token processing. Meta-State supports progressive model scaling by expanding the WKV state and parameter tokens, reusing existing parameters without retraining. Our approach bridges the gap between state-based modeling, token-parameter interactions, and scalable architectures, offering a flexible framework for efficient and adaptable sequence modeling with linear complexity and constant memory usage.
Authors: Ryan Y. Lin, Julius Berner, Valentin Duruisseaux, David Pitt, Daniel Leibovici, Jean Kossaifi, Kamyar Azizzadenesheli, Anima Anandkumar
Abstract: Physics-informed neural operators offer a powerful framework for learning solution operators of partial differential equations (PDEs) by combining data and physics losses. However, these physics losses rely on derivatives. Computing these derivatives remains challenging, with spectral and finite difference methods introducing approximation errors due to finite resolution. Here, we propose the mollified graph neural operator (mGNO), the first method to leverage automatic differentiation and compute \emph{exact} gradients on arbitrary geometries. This enhancement enables efficient training on irregular grids and varying geometries while allowing seamless evaluation of physics losses at randomly sampled points for improved generalization. For a PDE example on regular grids, mGNO paired with autograd reduced the L2 relative data error by 20x compared to finite differences, although training was slower. It can also solve PDEs on unstructured point clouds seamlessly, using physics losses only, at resolutions vastly lower than those needed for finite differences to be accurate enough. On these unstructured point clouds, mGNO leads to errors that are consistently 2 orders of magnitude lower than machine learning baselines (Meta-PDE) for comparable runtimes, and also delivers speedups from 1 to 3 orders of magnitude compared to the numerical solver for similar accuracy. mGNOs can also be used to solve inverse design and shape optimization problems on complex geometries.
Authors: Steffen Herbold
Abstract: Sorting is a tedious but simple task for human intelligence and can be solved fairly easily algorithmically. However, for Large Language Models (LLMs) this task is surprisingly hard, as some properties of sorting are among known weaknesses of LLMs: being faithful to the input data, logical comparisons between values, and strictly differentiating between syntax (used for sorting) and semantics (typically learned by embeddings). Within this paper, we describe the new SortBench benchmark for LLMs that comes with different difficulties and that can be easily scaled in terms of difficulty. We apply this benchmark to seven state-of-the-art LLMs, including current test-time reasoning models. Our results show that while the o3-mini model is very capable at sorting in general, even this can be fooled if strings are defined to mix syntactical and semantical aspects, e.g., by asking to sort numbers written-out as word. Furthermore, all models have problems with the faithfulness to the input of long lists, i.e., they drop items and add new ones. Our results also show that test-time reasoning has a tendency to overthink problems which leads to performance degradation. Finally, models without test-time reasoning like GPT-4o are not much worse than reasoning models.
Authors: Chunyang Zhang, Xin Liao, Hao Wu
Abstract: Accurate representation to an academic network is of great significance to academic relationship mining like predicting scientific impact. A Latent Factorization of Tensors (LFT) model is one of the most effective models for learning the representation of a target network. However, an academic network is often High-Dimensional and Incomplete (HDI) because the relationships among numerous network entities are impossible to be fully explored, making it difficult for an LFT model to learn accurate representation of the academic network. To address this issue, this paper proposes a Prediction-sampling-based Latent Factorization of Tensors (PLFT) model with two ideas: 1) constructing a cascade LFT architecture to enhance model representation learning ability via learning academic network hierarchical features, and 2) introducing a nonlinear activation-incorporated predicting-sampling strategy to more accurately learn the network representation via generating new academic network data layer by layer. Experimental results from the three real-world academic network datasets show that the PLFT model outperforms existing models when predicting the unexplored relationships among network entities.
Authors: Alice Driessen, Benedek Harsanyi, Marianna Rapsomaniki, Jannis Born
Abstract: Learning the response of single-cells to various treatments offers great potential to enable targeted therapies. In this context, neural optimal transport (OT) has emerged as a principled methodological framework because it inherently accommodates the challenges of unpaired data induced by cell destruction during data acquisition. However, most existing OT approaches are incapable of conditioning on different treatment contexts (e.g., time, drug treatment, drug dosage, or cell type) and we still lack methods that unanimously show promising generalization performance to unseen treatments. Here, we propose the Conditional Monge Gap which learns OT maps conditionally on arbitrary covariates. We demonstrate its value in predicting single-cell perturbation responses conditional to one or multiple drugs, a drug dosage, or combinations thereof. We find that our conditional models achieve results comparable and sometimes even superior to the condition-specific state-of-the-art on scRNA-seq as well as multiplexed protein imaging data. Notably, by aggregating data across conditions we perform cross-task learning which unlocks remarkable generalization abilities to unseen drugs or drug dosages, widely outperforming other conditional models in capturing heterogeneity (i.e., higher moments) in the perturbed population. Finally, by scaling to hundreds of conditions and testing on unseen drugs, we narrow the gap between structure-based and effect-based drug representations, suggesting a promising path to the successful prediction of perturbation effects for unseen treatments.
Authors: Yan-Ann Chen, Guan-Lin Chen
Abstract: Federated learning is a novel decentralized learning architecture. During the training process, the client and server must continuously upload and receive model parameters, which consumes a lot of network transmission resources. Some methods use clustering to find more representative customers, select only a part of them for training, and at the same time ensure the accuracy of training. However, in federated learning, it is not trivial to know what the number of clusters can bring the best training result. Therefore, we propose to dynamically adjust the number of clusters to find the most ideal grouping results. It may reduce the number of users participating in the training to achieve the effect of reducing communication costs without affecting the model performance. We verify its experimental results on the non-IID handwritten digit recognition dataset and reduce the cost of communication and transmission by almost 50% compared with traditional federated learning without affecting the accuracy of the model.
Authors: Hoang-Loc La, Phuong Hoai Ha
Abstract: Many studies estimate energy consumption using proxy metrics like memory usage, FLOPs, and inference latency, with the assumption that reducing these metrics will also lower energy consumption in neural networks. This paper, however, takes a different approach by introducing an energy-efficient Neural Architecture Search (NAS) method that directly focuses on identifying architectures that minimize energy consumption while maintaining acceptable accuracy. Unlike previous methods that primarily target vision and language tasks, the approach proposed here specifically addresses tabular datasets. Remarkably, the optimal architecture suggested by this method can reduce energy consumption by up to 92% compared to architectures recommended by conventional NAS.
Authors: Marcus R\"ub, Daniel Konegen, Axel Sikora, Daniel Mueller-Gritschneder
Abstract: Selecting data points for model training is critical in machine learning. Effective selection methods can reduce the labeling effort, optimize on-device training for embedded systems with limited data storage, and enhance the model performance. This paper introduces a novel algorithm that uses Grad-CAM to make online decisions about retaining or discarding data points. Optimized for embedded devices, the algorithm computes a unique DRIP Score to quantify the importance of each data point. This enables dynamic decision-making on whether a data point should be stored for potential retraining or discarded without compromising model performance. Experimental evaluations on four benchmark datasets demonstrate that our approach can match or even surpass the accuracy of models trained on the entire dataset, all while achieving storage savings of up to 39\%. To our knowledge, this is the first algorithm that makes online decisions about data point retention without requiring access to the entire dataset.
Authors: Avrim Blum, Steve Hanneke, Chirag Pabbaraju, Donya Saless
Abstract: We consider a model for explainable AI in which an explanation for a prediction $h(x)=y$ consists of a subset $S'$ of the training data (if it exists) such that all classifiers $h' \in H$ that make at most $b$ mistakes on $S'$ predict $h'(x)=y$. Such a set $S'$ serves as a proof that $x$ indeed has label $y$ under the assumption that (1) the target function $h^\star$ belongs to $H$, and (2) the set $S$ contains at most $b$ corrupted points. For example, if $b=0$ and $H$ is the family of linear classifiers in $\mathbb{R}^d$, and if $x$ lies inside the convex hull of the positive data points in $S$ (and hence every consistent linear classifier labels $x$ as positive), then Carath\'eodory's theorem states that $x$ lies inside the convex hull of $d+1$ of those points. So, a set $S'$ of size $d+1$ could be released as an explanation for a positive prediction, and would serve as a short proof of correctness of the prediction under the assumption of realizability. In this work, we consider this problem more generally, for general hypothesis classes $H$ and general values $b\geq 0$. We define the notion of the robust hollow star number of $H$ (which generalizes the standard hollow star number), and show that it precisely characterizes the worst-case size of the smallest certificate achievable, and analyze its size for natural classes. We also consider worst-case distributional bounds on certificate size, as well as distribution-dependent bounds that we show tightly control the sample size needed to get a certificate for any given test example. In particular, we define a notion of the certificate coefficient $\varepsilon_x$ of an example $x$ with respect to a data distribution $D$ and target function $h^\star$, and prove matching upper and lower bounds on sample size as a function of $\varepsilon_x$, $b$, and the VC dimension $d$ of $H$.
Authors: Fucheng Jia, Zewen Wu, Shiqi Jiang, Huiqiang Jiang, Qianxi Zhang, Yuqing Yang, Yunxin Liu, Ju Ren, Deyu Zhang, Ting Cao
Abstract: Large language models (LLMs) are increasingly being deployed on mobile devices, but the limited DRAM capacity constrains the deployable model size. This paper introduces ActiveFlow, the first LLM inference framework that can achieve adaptive DRAM usage for modern LLMs (not ReLU-based), enabling the scaling up of deployable model sizes. The framework is based on the novel concept of active weight DRAM-flash swapping and incorporates three novel techniques: (1) Cross-layer active weights preloading. It uses the activations from the current layer to predict the active weights of several subsequent layers, enabling computation and data loading to overlap, as well as facilitating large I/O transfers. (2) Sparsity-aware self-distillation. It adjusts the active weights to align with the dense-model output distribution, compensating for approximations introduced by contextual sparsity. (3) Active weight DRAM-flash swapping pipeline. It orchestrates the DRAM space allocation among the hot weight cache, preloaded active weights, and computation-involved weights based on available memory. Results show ActiveFlow achieves the performance-cost Pareto frontier compared to existing efficiency optimization methods.
Authors: Arman Khaledian, Amirreza Ghadiridehkordi, Nariman Khaledian
Abstract: Retrieval-Augmented Generation (RAG) has emerged as a powerful paradigm for grounding large language models in external knowledge sources, improving the precision of agents responses. However, high-dimensional language model embeddings, often in the range of hundreds to thousands of dimensions, can present scalability challenges in terms of storage and latency, especially when processing massive financial text corpora. This paper investigates the use of Principal Component Analysis (PCA) to reduce embedding dimensionality, thereby mitigating computational bottlenecks without incurring large accuracy losses. We experiment with a real-world dataset and compare different similarity and distance metrics under both full-dimensional and PCA-compressed embeddings. Our results show that reducing vectors from 3,072 to 110 dimensions provides a sizeable (up to $60\times$) speedup in retrieval operations and a $\sim 28.6\times$ reduction in index size, with only moderate declines in correlation metrics relative to human-annotated similarity scores. These findings demonstrate that PCA-based compression offers a viable balance between retrieval fidelity and resource efficiency, essential for real-time systems such as Zanista AI's \textit{Newswitch} platform. Ultimately, our study underscores the practicality of leveraging classical dimensionality reduction techniques to scale RAG architectures for knowledge-intensive applications in finance and trading, where speed, memory efficiency, and accuracy must jointly be optimized.
Authors: Abdo Abouelrous, Laurens Bliea, Adriana F. Gabor, Yaoxin Wu, Yingqian Zhang
Abstract: Column Generation (CG) is a popular method dedicated to enhancing computational efficiency in large scale Combinatorial Optimization (CO) problems. It reduces the number of decision variables in a problem by solving a pricing problem. For many CO problems, the pricing problem is an Elementary Shortest Path Problem with Resource Constraints (ESPPRC). Large ESPPRC instances are difficult to solve to near-optimality. Consequently, we use a Graph neural Network (GNN) to reduces the size of the ESPPRC such that it becomes computationally tractable with standard solving techniques. Our GNN is trained by Unsupervised Learning and outputs a distribution for the arcs to be retained in the reduced PP. The reduced PP is solved by a local search that finds columns with large reduced costs and speeds up convergence. We apply our method on a set of Capacitated Vehicle Routing Problems with Time Windows and show significant improvements in convergence compared to simple reduction techniques from the literature. For a fixed computational budget, we improve the objective values by over 9\% for larger instances. We also analyze the performance of our CG algorithm and test the generalization of our method to different classes of instances than the training data.
Authors: Md Abdullah Al Kafi, Sumit Kumar Banshal, Md Sadman Shakib, Showrov Azam, Tamanna Alam Tabashom
Abstract: One of the most alarming issues in digital society is hate speech (HS) on social media. The severity is so high that researchers across the globe are captivated by this domain. A notable amount of work has been conducted to address the identification and alarm system. However, a noticeable gap exists, especially for low-resource languages. Comprehensive datasets are the main problem among the constrained resource languages, such as Bangla. Interestingly, hate speech or any particular speech has no single dimensionality. Similarly, the hate component can simultaneously have multiple abusive attributes, which seems to be missed in the existing datasets. Thus, a multi-label Bangla hate speech dataset named BOISHOMMO has been compiled and evaluated in this work. That includes categories of HS across race, gender, religion, politics, and more. With over two thousand annotated examples, BOISHOMMO provides a nuanced understanding of hate speech in Bangla and highlights the complexities of processing non-Latin scripts. Apart from evaluating with multiple algorithmic approaches, it also highlights the complexities of processing Bangla text and assesses model performance. This unique multi-label approach enriches future hate speech detection and analysis studies for low-resource languages by providing a more nuanced, diverse dataset.
Authors: Gaetano Signorelli, Michele Lombardi
Abstract: The problem of ensuring constraints satisfaction on the output of machine learning models is critical for many applications, especially in safety-critical domains. Modern approaches rely on penalty-based methods at training time, which do not guarantee to avoid constraints violations; or constraint-specific model architectures (e.g., for monotonocity); or on output projection, which requires to solve an optimization problem that might be computationally demanding. We present the Hypersherical Constrained Representation, a novel method to enforce constraints in the output space for convex and bounded feasibility regions (generalizable to star domains). Our method operates on a different representation system, where Euclidean coordinates are converted into hyperspherical coordinates relative to the constrained region, which can only inherently represent feasible points. Experiments on a synthetic and a real-world dataset show that our method has predictive performance comparable to the other approaches, can guarantee 100% constraint satisfaction, and has a minimal computational cost at inference time.
Authors: Yilin Ning, Yian Ma, Mingxuan Liu, Xin Li, Nan Liu
Abstract: Fairness in artificial intelligence (AI) prediction models is increasingly emphasized to support responsible adoption in high-stakes domains such as health care and criminal justice. Guidelines and implementation frameworks highlight the importance of both predictive accuracy and equitable outcomes. However, current fairness toolkits often evaluate classification performance disparities in isolation, with limited attention to other critical aspects such as calibration. To address these gaps, we present seeBias, an R package for comprehensive evaluation of model fairness and predictive performance. seeBias offers an integrated evaluation across classification, calibration, and other performance domains, providing a more complete view of model behavior. It includes customizable visualizations to support transparent reporting and responsible AI implementation. Using public datasets from criminal justice and healthcare, we demonstrate how seeBias supports fairness evaluations, and uncovers disparities that conventional fairness metrics may overlook. The R package is available on GitHub, and a Python version is under development.
Authors: Neeru Dubey, Elin Karlsson, Miguel Angel Redondo, Johan Reimeg{\aa}rd, Anna Rising, Hedvig Kjellstr\"om
Abstract: The remarkable mechanical properties of spider silk, including its tensile strength and extensibility, are primarily governed by the repetitive regions of the proteins that constitute the fiber, the major ampullate spidroins (MaSps). However, establishing correlations between mechanical characteristics and repeat sequences is challenging due to the intricate sequence-structure-function relationships of MaSps and the limited availability of annotated datasets. In this study, we present a novel computational framework for designing MaSp repeat sequences with customizable mechanical properties. To achieve this, we developed a lightweight GPT-based generative model by distilling the pre-trained ProtGPT2 protein language model. The distilled model was subjected to multilevel fine-tuning using curated subsets of the Spider Silkome dataset. Specifically, we adapt the model for MaSp repeat generation using 6,000 MaSp repeat sequences and further refine it with 572 repeats associated with experimentally determined fiber-level mechanical properties. Our model generates biologically plausible MaSp repeat regions tailored to specific mechanical properties while also predicting those properties for given sequences. Validation includes sequence-level analysis, assessing physicochemical attributes and expected distribution of key motifs as well as secondary structure compositions. A correlation study using BLAST on the Spider Silkome dataset and a test set of MaSp repeats with known mechanical properties further confirmed the predictive accuracy of the model. This framework advances the rational design of spider silk-inspired biomaterials, offering a versatile tool for engineering protein sequences with tailored mechanical attributes.
Authors: Catarina Canastra, C\'atia Pesquita
Abstract: Discovery gene-disease links is important in biology and medicine areas, enabling disease identification and drug repurposing. Machine learning approaches accelerate this process by leveraging biological knowledge represented in ontologies and the structure of knowledge graphs. Still, many existing works overlook ontologies explicitly representing diseases, missing causal and semantic relationships between them. The gene-disease association problem naturally frames itself as a link prediction task, where embedding algorithms directly predict associations by exploring the structure and properties of the knowledge graph. Some works frame it as a node-pair classification task, combining embedding algorithms with traditional machine learning algorithms. This strategy aligns with the logic of a machine learning pipeline. However, the use of negative examples and the lack of validated gene-disease associations to train embedding models may constrain its effectiveness. This work introduces a novel framework for comparing the performance of link prediction versus node-pair classification tasks, analyses the performance of state of the art gene-disease association approaches, and compares the different order-based formalizations of gene-disease association prediction. It also evaluates the impact of the semantic richness through a disease-specific ontology and additional links between ontologies. The framework involves five steps: data splitting, knowledge graph integration, embedding, modeling and prediction, and method evaluation. Results show that enriching the semantic representation of diseases slightly improves performance, while additional links generate a greater impact. Link prediction methods better explore the semantic richness encoded in knowledge graphs. Although node-pair classification methods identify all true positives, link prediction methods outperform overall.
Authors: Farshad Noravesh, Reza Haffari, Layki Soon, Arghya Pal
Abstract: Hierarchical graph pooling(HGP) are designed to consider the fact that conventional graph neural networks(GNN) are inherently flat and are also not multiscale. However, most HGP methods suffer not only from lack of considering global topology of the graph and focusing on the feature learning aspect, but also they do not align local and global features since graphs should inherently be analyzed in a multiscale way. LGRPool is proposed in the present paper as a HGP in the framework of expectation maximization in machine learning that aligns local and global aspects of message passing with each other using a regularizer to force the global topological information to be inline with the local message passing at different scales through the representations at different layers of HGP. Experimental results on some graph classification benchmarks show that it slightly outperforms some baselines.
Authors: Thomas Tsouparopoulos, Iordanis Koutsopoulos
Abstract: As edge devices become more capable and pervasive in wireless networks, there is growing interest in leveraging their collective compute power for distributed learning. However, optimizing learning at the network edge entails unique challenges, particularly when moving beyond conventional settings and objectives. While Federated Learning (FL) has emerged as a key paradigm for distributed model training, critical challenges persist. First, existing approaches often overlook the trade-off between predictive accuracy and interpretability. Second, they struggle to integrate inherently explainable models such as decision trees because their non-differentiable structure makes them not amenable to backpropagation-based training algorithms. Lastly, they lack meaningful mechanisms for continual Machine Learning (ML) model adaptation through Continual Learning (CL) in resource-limited environments. In this paper, we pave the way for a set of novel optimization problems that emerge in distributed learning at the network edge with wirelessly interconnected edge devices, and we identify key challenges and future directions. Specifically, we discuss how Multi-objective optimization (MOO) can be used to address the trade-off between predictive accuracy and explainability when using complex predictive models. Next, we discuss the implications of integrating inherently explainable tree-based models into distributed learning settings. Finally, we investigate how CL strategies can be effectively combined with FL to support adaptive, lifelong learning when limited-size buffers are used to store past data for retraining. Our approach offers a cohesive set of tools for designing privacy-preserving, adaptive, and trustworthy ML solutions tailored to the demands of edge computing and intelligent services.
Authors: Moritz Piening, Robert Beinert
Abstract: Gaussian mixture models (GMMs) are widely used in machine learning for tasks such as clustering, classification, image reconstruction, and generative modeling. A key challenge in working with GMMs is defining a computationally efficient and geometrically meaningful metric. The mixture Wasserstein (MW) distance adapts the Wasserstein metric to GMMs and has been applied in various domains, including domain adaptation, dataset comparison, and reinforcement learning. However, its high computational cost -- arising from repeated Wasserstein distance computations involving matrix square root estimations and an expensive linear program -- limits its scalability to high-dimensional and large-scale problems. To address this, we propose multiple novel slicing-based approximations to the MW distance that significantly reduce computational complexity while preserving key optimal transport properties. From a theoretical viewpoint, we establish several weak and strong equivalences between the introduced metrics, and show the relations to the original MW distance and the well-established sliced Wasserstein distance. Furthermore, we validate the effectiveness of our approach through numerical experiments, demonstrating computational efficiency and applications in clustering, perceptual image comparison, and GMM minimization
Authors: Johannes Mae{\ss}, Gr\'egoire Montavon, Shinichi Nakajima, Klaus-Robert M\"uller, Thomas Schnake
Abstract: As machine learning models are increasingly considered for high-stakes domains, effective explanation methods are crucial to ensure that their prediction strategies are transparent to the user. Over the years, numerous metrics have been proposed to assess quality of explanations. However, their practical applicability remains unclear, in particular due to a limited understanding of which specific aspects each metric rewards. In this paper we propose a new framework based on spectral analysis of explanation outcomes to systematically capture the multifaceted properties of different explanation techniques. Our analysis uncovers two distinct factors of explanation quality-stability and target sensitivity-that can be directly observed through spectral decomposition. Experiments on both MNIST and ImageNet show that popular evaluation techniques (e.g., pixel-flipping, entropy) partially capture the trade-offs between these factors. Overall, our framework provides a foundational basis for understanding explanation quality, guiding the development of more reliable techniques for evaluating explanations.
Authors: Diogo Risca, Afonso Louren\c{c}o, Goreti Marreiros
Abstract: The integration of advanced sensor technologies with deep learning algorithms has revolutionized fault diagnosis in railway systems, particularly at the wheel-track interface. Although numerous models have been proposed to detect irregularities such as wheel out-of-roundness, they often fall short in real-world applications due to the dynamic and nonstationary nature of railway operations. This paper introduces BOLT-RM (Boosting-inspired Online Learning with Transfer for Railway Maintenance), a model designed to address these challenges using continual learning for predictive maintenance. By allowing the model to continuously learn and adapt as new data become available, BOLT-RM overcomes the issue of catastrophic forgetting that often plagues traditional models. It retains past knowledge while improving predictive accuracy with each new learning episode, using a boosting-like knowledge sharing mechanism to adapt to evolving operational conditions such as changes in speed, load, and track irregularities. The methodology is validated through comprehensive multi-domain simulations of train-track dynamic interactions, which capture realistic railway operating conditions. The proposed BOLT-RM model demonstrates significant improvements in identifying wheel anomalies, establishing a reliable sequence for maintenance interventions.
Authors: Tao Zhang, Zhenhai Liu, Yong Xin, Yongjun Jiao
Abstract: The Finite Element Method (FEM) is widely used in engineering and scientific computing, but its pre-processing, solver configuration, and post-processing stages are often time-consuming and require specialized knowledge. This paper proposes an automated solution framework, MooseAgent, for the multi-physics simulation framework MOOSE, which combines large-scale pre-trained language models (LLMs) with a multi-agent system. The framework uses LLMs to understand user-described simulation requirements in natural language and employs task decomposition and multi-round iterative verification strategies to automatically generate MOOSE input files. To improve accuracy and reduce model hallucinations, the system builds and utilizes a vector database containing annotated MOOSE input cards and function documentation. We conducted experimental evaluations on several typical cases, including heat transfer, mechanics, phase field, and multi-physics coupling. The results show that MooseAgent can automate the MOOSE simulation process to a certain extent, especially demonstrating a high success rate when dealing with relatively simple single-physics problems. The main contribution of this research is the proposal of a multi-agent automated framework for MOOSE, which validates its potential in simplifying finite element simulation processes and lowering the user barrier, providing new ideas for the development of intelligent finite element simulation software. The code for the MooseAgent framework proposed in this paper has been open-sourced and is available at https://github.com/taozhan18/MooseAgent
Authors: Renu Sharma, Debasmita Pal, Arun Ross
Abstract: One of the major challenges in machine learning is maintaining the accuracy of the deployed model (e.g., a classifier) in a non-stationary environment. The non-stationary environment results in distribution shifts and, consequently, a degradation in accuracy. Continuous learning of the deployed model with new data could be one remedy. However, the question arises as to how we should update the model with new training data so that it retains its accuracy on the old data while adapting to the new data. In this work, we propose a task-conditioned ensemble of models to maintain the performance of the existing model. The method involves an ensemble of expert models based on task membership information. The in-domain models-based on the local outlier concept (different from the expert models) provide task membership information dynamically at run-time to each probe sample. To evaluate the proposed method, we experiment with three setups: the first represents distribution shift between tasks (LivDet-Iris-2017), the second represents distribution shift both between and within tasks (LivDet-Iris-2020), and the third represents disjoint distribution between tasks (Split MNIST). The experiments highlight the benefits of the proposed method. The source code is available at https://github.com/iPRoBe-lab/Continuous_Learning_FE_DM.
URLs: https://github.com/iPRoBe-lab/Continuous_Learning_FE_DM.
Authors: Athanasios Athanasopoulos, Mat\'u\v{s} Mihal\'ak, Marcin Pietrasik
Abstract: One of the key safety considerations of battery manufacturing is thermal runaway, the uncontrolled increase in temperature which can lead to fires, explosions, and emissions of toxic gasses. As such, development of automated systems capable of detecting such events is of considerable importance in both academic and industrial contexts. In this work, we investigate the use of deep learning for detecting thermal runaway in the battery production line of VDL Nedcar, a Dutch automobile manufacturer. Specifically, we collect data from the production line to represent both baseline (non thermal runaway) and thermal runaway conditions. Thermal runaway was simulated through the use of external heat and smoke sources. The data consisted of both optical and thermal images which were then preprocessed and fused before serving as input to our models. In this regard, we evaluated three deep-learning models widely used in computer vision including shallow convolutional neural networks, residual neural networks, and vision transformers on two performance metrics. Furthermore, we evaluated these models using explainability methods to gain insight into their ability to capture the relevant feature information from their inputs. The obtained results indicate that the use of deep learning is a viable approach to thermal runaway detection in battery production lines.
Authors: Ngoc Hong Tran, Lan Kim Vien, Ngoc-Thao Thi Le
Abstract: Lung cancer is one of the major causes of death worldwide, and Vietnam is not an exception. This disease is the second most common type of cancer globally and the second most common cause of death in Vietnam, just after liver cancer, with 23,797 fatal cases and 26,262 new cases, or 14.4% of the disease in 2020. Recently, with rising disease rates in Vietnam causing a huge public health burden, lung cancer continues to hold the top position in attention and care. Especially together with climate change, under a variety of types of pollution, deforestation, and modern lifestyles, lung cancer risks are on red alert, particularly in Vietnam. To understand more about the severe disease sources in Vietnam from a diversity of key factors, including environmental features and the current health state, with a particular emphasis on Vietnam's distinct socioeconomic and ecological context, we utilize large datasets such as patient health records and environmental indicators containing necessary information, such as deforestation rate, green cover rate, air pollution, and lung cancer risks, that is collected from well-known governmental sharing websites. Then, we process and connect them and apply analytical methods (heatmap, information gain, p-value, spearman correlation) to determine causal correlations influencing lung cancer risks. Moreover, we deploy machine learning (ML) models (Decision Tree, Random Forest, Support Vector Machine, K-mean clustering) to discover cancer risk patterns. Our experimental results, leveraged by the aforementioned ML models to identify the disease patterns, are promising, particularly, the models as Random Forest, SVM, and PCA are working well on the datasets and give high accuracy (99%), however, the K means clustering has very low accuracy (10%) and does not fit the datasets.
Authors: Mohammed Mallik, Guillaume Villemaud
Abstract: In wireless communications, estimation of channels in OFDM systems spans frequency and time, which relies on sparse collections of pilot data, posing an ill-posed inverse problem. Moreover, deep learning estimators require large amounts of training data, computational resources, and true channels to produce accurate channel estimates, which are not realistic. To address this, a convolutional neural tangent kernel (CNTK) is derived from an infinitely wide convolutional network whose training dynamics can be expressed by a closed-form equation. This CNTK is used to impute the target matrix and estimate the missing channel response using only the known values available at pilot locations. This is a promising solution for channel estimation that does not require a large training set. Numerical results on realistic channel datasets demonstrate that our strategy accurately estimates the channels without a large dataset and significantly outperforms deep learning methods in terms of speed, accuracy, and computational resources.
Authors: Robin Grapin, Youssef Diouane, Joseph Morlier, Nathalie Bartoli, Thierry Lefebvre, Paul Saves, Jasper Bussemaker
Abstract: Bayesian optimization is an advanced tool to perform ecient global optimization It consists on enriching iteratively surrogate Kriging models of the objective and the constraints both supposed to be computationally expensive of the targeted optimization problem Nowadays efficient extensions of Bayesian optimization to solve expensive multiobjective problems are of high interest The proposed method in this paper extends the super efficient global optimization with mixture of experts SEGOMOE to solve constrained multiobjective problems To cope with the illposedness of the multiobjective inll criteria different enrichment procedures using regularization techniques are proposed The merit of the proposed approaches are shown on known multiobjective benchmark problems with and without constraints The proposed methods are then used to solve a biobjective application related to conceptual aircraft design with ve unknown design variables and three nonlinear inequality constraints The preliminary results show a reduction of the total cost in terms of function evaluations by a factor of 20 compared to the evolutionary algorithm NSGA-II.
Authors: Anton Thielmann, Arik Reuter, Benjamin Saefken
Abstract: In recent years, deep neural networks have showcased their predictive power across a variety of tasks. Beyond natural language processing, the transformer architecture has proven efficient in addressing tabular data problems and challenges the previously dominant gradient-based decision trees in these areas. However, this predictive power comes at the cost of intelligibility: Marginal feature effects are almost completely lost in the black-box nature of deep tabular transformer networks. Alternative architectures that use the additivity constraints of classical statistical regression models can maintain intelligible marginal feature effects, but often fall short in predictive power compared to their more complex counterparts. To bridge the gap between intelligibility and performance, we propose an adaptation of tabular transformer networks designed to identify marginal feature effects. We provide theoretical justifications that marginal feature effects can be accurately identified, and our ablation study demonstrates that the proposed model efficiently detects these effects, even amidst complex feature interactions. To demonstrate the model's predictive capabilities, we compare it to several interpretable as well as black-box models and find that it can match black-box performances while maintaining intelligibility. The source code is available at https://github.com/OpenTabular/NAMpy.
Authors: Sahil Sethi, David Chen, Thomas Statchen, Michael C. Burkhart, Nipun Bhandari, Bashar Ramadan, Brett Beaulieu-Jones
Abstract: Deep learning-based electrocardiogram (ECG) classification has shown impressive performance but clinical adoption has been slowed by the lack of transparent and faithful explanations. Post hoc methods such as saliency maps may fail to reflect a model's true decision process. Prototype-based reasoning offers a more transparent alternative by grounding decisions in similarity to learned representations of real ECG segments, enabling faithful, case-based explanations. We introduce ProtoECGNet, a prototype-based deep learning model for interpretable, multi-label ECG classification. ProtoECGNet employs a structured, multi-branch architecture that reflects clinical interpretation workflows: it integrates a 1D CNN with global prototypes for rhythm classification, a 2D CNN with time-localized prototypes for morphology-based reasoning, and a 2D CNN with global prototypes for diffuse abnormalities. Each branch is trained with a prototype loss designed for multi-label learning, combining clustering, separation, diversity, and a novel contrastive loss that encourages appropriate separation between prototypes of unrelated classes while allowing clustering for frequently co-occurring diagnoses. We evaluate ProtoECGNet on all 71 diagnostic labels from the PTB-XL dataset, demonstrating competitive performance relative to state-of-the-art black-box models while providing structured, case-based explanations. To assess prototype quality, we conduct a structured clinician review of the final model's projected prototypes, finding that they are rated as representative and clear. ProtoECGNet shows that prototype learning can be effectively scaled to complex, multi-label time-series classification, offering a practical path toward transparent and trustworthy deep learning models for clinical decision support.
Authors: Jasper Bussemaker, Paul Saves, Nathalie Bartoli, Thierry Lefebvre, Bj\"orn Nagel
Abstract: The exploration of novel architectures requires physics-based simulation due to a lack of prior experience to start from, which introduces two specific challenges for optimization algorithms: evaluations become more expensive (in time) and evaluations might fail. The former challenge is addressed by Surrogate-Based Optimization (SBO) algorithms, in particular Bayesian Optimization (BO) using Gaussian Process (GP) models. An overview is provided of how BO can deal with challenges specific to architecture optimization, such as design variable hierarchy and multiple objectives: specific measures include ensemble infills and a hierarchical sampling algorithm. Evaluations might fail due to non-convergence of underlying solvers or infeasible geometry in certain areas of the design space. Such failed evaluations, also known as hidden constraints, pose a particular challenge to SBO/BO, as the surrogate model cannot be trained on empty results. This work investigates various strategies for satisfying hidden constraints in BO algorithms. Three high-level strategies are identified: rejection of failed points from the training set, replacing failed points based on viable (non-failed) points, and predicting the failure region. Through investigations on a set of test problems including a jet engine architecture optimization problem, it is shown that best performance is achieved with a mixed-discrete GP to predict the Probability of Viability (PoV), and by ensuring selected infill points satisfy some minimum PoV threshold. This strategy is demonstrated by solving a jet engine architecture problem that features at 50% failure rate and could not previously be solved by a BO algorithm. The developed BO algorithm and used test problems are available in the open-source Python library SBArchOpt.
Authors: Bingyan Xie, Yongpeng Wu, Feng Shu, Jiangzhou Wang, Wenjun Zhang
Abstract: This paper focuses on a typical uplink transmission scenario over multiple-input multiple-output multiple access channel (MIMO-MAC) and thus propose a multi-user learnable CSI fusion semantic communication (MU-LCFSC) framework. It incorporates CSI as the side information into both the semantic encoders and decoders to generate a proper feature mask map in order to produce a more robust attention weight distribution. Especially for the decoding end, a cooperative successive interference cancellation procedure is conducted along with a cooperative mask ratio generator, which flexibly controls the mask elements of feature mask maps. Numerical results verify the superiority of proposed MU-LCFSC compared to DeepJSCC-NOMA over 3 dB in terms of PSNR.
Authors: Hamidreza Eivazi, Jendrik-Alexander Tr\"oger, Stefan Wittek, Stefan Hartmann, Andreas Rausch
Abstract: Multiscale problems are ubiquitous in physics. Numerical simulations of such problems by solving partial differential equations (PDEs) at high resolution are computationally too expensive for many-query scenarios, e.g., uncertainty quantification, remeshing applications, topology optimization, and so forth. This limitation has motivated the application of data-driven surrogate models, where the microscale computations are $\textit{substituted}$ with a surrogate, usually acting as a black-box mapping between macroscale quantities. These models offer significant speedups but struggle with incorporating microscale physical constraints, such as the balance of linear momentum and constitutive models. In this contribution, we propose Equilibrium Neural Operator (EquiNO) as a $\textit{complementary}$ physics-informed PDE surrogate for predicting microscale physics and compare it with variational physics-informed neural and operator networks. Our framework, applicable to the so-called multiscale FE$^{\,2}\,$ computations, introduces the FE-OL approach by integrating the finite element (FE) method with operator learning (OL). We apply the proposed FE-OL approach to quasi-static problems of solid mechanics. The results demonstrate that FE-OL can yield accurate solutions even when confronted with a restricted dataset during model development. Our results show that EquiNO achieves speedup factors exceeding 8000-fold compared to traditional methods and offers an optimal balance between data-driven and physics-based strategies.
Authors: Xuan-Hao Liu, Bao-Liang Lu, Wei-Long Zheng
Abstract: The cross-subject electroencephalography (EEG) classification exhibits great challenges due to the diversity of cognitive processes and physiological structures between different subjects. Modern EEG models are based on neural networks, demanding a large amount of data to achieve high performance and generalizability. However, privacy concerns associated with EEG pose significant limitations to data sharing between different hospitals and institutions, resulting in the lack of large dataset for most EEG tasks. Federated learning (FL) enables multiple decentralized clients to collaboratively train a global model without direct communication of raw data, thus preserving privacy. For the first time, we investigate the cross-subject EEG classification in the FL setting. In this paper, we propose a simple yet effective framework termed mixEEG. Specifically, we tailor the vanilla mixup considering the unique properties of the EEG modality. mixEEG shares the unlabeled averaged data of the unseen subject rather than simply sharing raw data under the domain adaptation setting, thus better preserving privacy and offering an averaged label as pseudo-label. Extensive experiments are conducted on an epilepsy detection and an emotion recognition dataset. The experimental result demonstrates that our mixEEG enhances the transferability of global model for cross-subject EEG classification consistently across different datasets and model architectures. Code is published at: https://github.com/XuanhaoLiu/mixEEG.
Authors: Mohammed Mallik, Laurent Clavier, Davy P. Gaillot
Abstract: Understanding the spatial and temporal patterns of environmental exposure to radio-frequency electromagnetic fields (RF-EMF) is essential for conducting risk assessments. These assessments aim to explore potential connections between RF-EMF exposure and its effects on human health, as well as on wildlife and plant life. Existing research has used different machine learning tools for EMF exposure estimation; however, a comparative analysis of these techniques is required to better understand their performance for real-world datasets. In this work, we present both finite and infinite-width convolutional network-based methods to estimate and assess EMF exposure levels from 70 real-world sensors in Lille, France. A comparative analysis has been conducted to analyze the performance of the methods' execution time and estimation accuracy. To improve estimation accuracy for higher-resolution grids, we utilized a preconditioned gradient descent method for kernel estimation. Root Mean Square Error (RMSE) is used as the evaluation criterion for comparing the performance of these deep learning models.
Authors: Viktor Ivanov, Richard C. Wilson, Maurizio Scaramuzza
Abstract: Machine learning research in GNSS radio frequency interference (RFI) detection often lacks a proper justification for the decisions made in deep learning-based model architectures. Our paper challenges the status quo in machine learning approaches for GNSS RFI detection, revealing the potentially misleading track of current research and highlighting alternative directions. Our position advocates for a shift in focus from solely pursuing novel model designs to critically evaluating the utility of complex black box deep learning methods against simpler and more interpretable machine learning baselines. Our findings demonstrate the need for the creation of simple baselines and suggest the need for more exploration and development of simple and interpretable machine learning methods for the detection of GNSS RFIs. The increment of model complexity in the state-of-the-art deep learning-based models often provides very little improvement. Thanks to a unique dataset from Swiss Air Force and Swiss Air-Rescue (Rega), preprocessed by Swiss Air Navigation Services Ltd. (Skyguide), we demonstrate the effectiveness of a simple machine learning baseline for GNSS RFI detection on real-world large-scale aircraft data containing flight recordings impacted by real jamming. The experimental results indicate that our solution successfully detects potential GNSS RFI with 91% accuracy outperforming state-of-the-art deep learning architectures. We believe that our work offers insights and suggestions for the field to move forward.
Authors: Junlang Huang, Hao Chen, Li Luo, Yong Cai, Lexin Zhang, Tianhao Ma, Yitian Zhang, Zhong Guan
Abstract: This paper presents a hybrid model combining Transformer and CNN for predicting the current waveform in signal lines. Unlike traditional approaches such as current source models, driver linear representations, waveform functional fitting, or equivalent load capacitance methods, our model does not rely on fixed simplified models of standard-cell drivers or RC loads. Instead, it replaces the complex Newton iteration process used in traditional SPICE simulations, leveraging the powerful sequence modeling capabilities of the Transformer framework to directly predict current responses without iterative solving steps. The hybrid architecture effectively integrates the global feature-capturing ability of Transformers with the local feature extraction advantages of CNNs, significantly improving the accuracy of current waveform predictions. Experimental results demonstrate that, compared to traditional SPICE simulations, the proposed algorithm achieves an error of only 0.0098. These results highlight the algorithm's superior capabilities in predicting signal line current waveforms, timing analysis, and power evaluation, making it suitable for a wide range of technology nodes, from 40nm to 3nm.
Authors: Jiahua Lan, Sen Zhang, Haixia Pan, Ruijun Liu, Li Shen, Dacheng Tao
Abstract: In contrast to the human ability to continuously acquire knowledge, agents struggle with the stability-plasticity dilemma in deep reinforcement learning (DRL), which refers to the trade-off between retaining existing skills (stability) and learning new knowledge (plasticity). Current methods focus on balancing these two aspects at the network level, lacking sufficient differentiation and fine-grained control of individual neurons. To overcome this limitation, we propose Neuron-level Balance between Stability and Plasticity (NBSP) method, by taking inspiration from the observation that specific neurons are strongly relevant to task-relevant skills. Specifically, NBSP first (1) defines and identifies RL skill neurons that are crucial for knowledge retention through a goal-oriented method, and then (2) introduces a framework by employing gradient masking and experience replay techniques targeting these neurons to preserve the encoded existing skills while enabling adaptation to new tasks. Numerous experimental results on the Meta-World and Atari benchmarks demonstrate that NBSP significantly outperforms existing approaches in balancing stability and plasticity.
Authors: Shuaicheng Niu, Guohao Chen, Peilin Zhao, Tianyi Wang, Pengcheng Wu, Zhiqi Shen
Abstract: In this paper, we seek to develop a versatile test-time adaptation (TTA) objective for a variety of tasks - classification and regression across image-, object-, and pixel-level predictions. We achieve this through a self-bootstrapping scheme that optimizes prediction consistency between the test image (as target) and its deteriorated view. The key challenge lies in devising effective augmentations/deteriorations that: i) preserve the image's geometric information, e.g., object sizes and locations, which is crucial for TTA on object/pixel-level tasks, and ii) provide sufficient learning signals for TTA. To this end, we analyze how common distribution shifts affect the image's information power across spatial frequencies in the Fourier domain, and reveal that low-frequency components carry high power and masking these components supplies more learning signals, while masking high-frequency components can not. In light of this, we randomly mask the low-frequency amplitude of an image in its Fourier domain for augmentation. Meanwhile, we also augment the image with noise injection to compensate for missing learning signals at high frequencies, by enhancing the information power there. Experiments show that, either independently or as a plug-and-play module, our method achieves superior results across classification, segmentation, and 3D monocular detection tasks with both transformer and CNN models.
Authors: Meilun Zhou, Aditya Dutt, Alina Zare
Abstract: Triplet loss traditionally relies only on class labels and does not use all available information in multi-task scenarios where multiple types of annotations are available. This paper introduces a Multi-Annotation Triplet Loss (MATL) framework that extends triplet loss by incorporating additional annotations, such as bounding box information, alongside class labels in the loss formulation. By using these complementary annotations, MATL improves multi-task learning for tasks requiring both classification and localization. Experiments on an aerial wildlife imagery dataset demonstrate that MATL outperforms conventional triplet loss in both classification and localization. These findings highlight the benefit of using all available annotations for triplet loss in multi-task learning frameworks.
Authors: Constantinos Tsakonas, Konstantinos Chatzilygeroudis
Abstract: Quality-Diversity algorithms have transformed optimization by prioritizing the discovery of diverse, high-performing solutions over a single optimal result. However, traditional Quality-Diversity methods, such as MAP-Elites, rely heavily on predefined behavioral descriptors and complete prior knowledge of the task to define the behavioral space grid, limiting their flexibility and applicability. In this work, we introduce Vector Quantized-Elites (VQ-Elites), a novel Quality-Diversity algorithm that autonomously constructs a structured behavioral space grid using unsupervised learning, eliminating the need for prior task-specific knowledge. At the core of VQ-Elites is the integration of Vector Quantized Variational Autoencoders, which enables the dynamic learning of behavioral descriptors and the generation of a structured, rather than unstructured, behavioral space grid - a significant advancement over existing unsupervised Quality-Diversity approaches. This design establishes VQ-Elites as a flexible, robust, and task-agnostic optimization framework. To further enhance the performance of unsupervised Quality-Diversity algorithms, we introduce two key components: behavioral space bounding and cooperation mechanisms, which significantly improve convergence and performance. We validate VQ-Elites on robotic arm pose-reaching and mobile robot space-covering tasks. The results demonstrate its ability to efficiently generate diverse, high-quality solutions, emphasizing its adaptability, scalability, robustness to hyperparameters, and potential to extend Quality-Diversity optimization to complex, previously inaccessible domains.
Authors: Yutaro Yamada, Robert Tjarko Lange, Cong Lu, Shengran Hu, Chris Lu, Jakob Foerster, Jeff Clune, David Ha
Abstract: AI is increasingly playing a pivotal role in transforming how scientific discoveries are made. We introduce The AI Scientist-v2, an end-to-end agentic system capable of producing the first entirely AI generated peer-review-accepted workshop paper. This system iteratively formulates scientific hypotheses, designs and executes experiments, analyzes and visualizes data, and autonomously authors scientific manuscripts. Compared to its predecessor (v1, Lu et al., 2024 arXiv:2408.06292), The AI Scientist-v2 eliminates the reliance on human-authored code templates, generalizes effectively across diverse machine learning domains, and leverages a novel progressive agentic tree-search methodology managed by a dedicated experiment manager agent. Additionally, we enhance the AI reviewer component by integrating a Vision-Language Model (VLM) feedback loop for iterative refinement of content and aesthetics of the figures. We evaluated The AI Scientist-v2 by submitting three fully autonomous manuscripts to a peer-reviewed ICLR workshop. Notably, one manuscript achieved high enough scores to exceed the average human acceptance threshold, marking the first instance of a fully AI-generated paper successfully navigating a peer review. This accomplishment highlights the growing capability of AI in conducting all aspects of scientific research. We anticipate that further advancements in autonomous scientific discovery technologies will profoundly impact human knowledge generation, enabling unprecedented scalability in research productivity and significantly accelerating scientific breakthroughs, greatly benefiting society at large. We have open-sourced the code at https://github.com/SakanaAI/AI-Scientist-v2 to foster the future development of this transformative technology. We also discuss the role of AI in science, including AI safety.
Authors: Daniel Murfet, Will Troiani
Abstract: We develop a correspondence between the structure of Turing machines and the structure of singularities of real analytic functions, based on connecting the Ehrhard-Regnier derivative from linear logic with the role of geometry in Watanabe's singular learning theory. The correspondence works by embedding ordinary (discrete) Turing machine codes into a family of noisy codes which form a smooth parameter space. On this parameter space we consider a potential function which has Turing machines as critical points. By relating the Taylor series expansion of this potential at such a critical point to combinatorics of error syndromes, we relate the local geometry to internal structure of the Turing machine. The potential in question is the negative log-likelihood for a statistical model, so that the structure of the Turing machine and its associated singularity is further related to Bayesian inference. Two algorithms that produce the same predictive function can nonetheless correspond to singularities with different geometries, which implies that the Bayesian posterior can discriminate between distinct algorithmic implementations, contrary to a purely functional view of inference. In the context of singular learning theory our results point to a more nuanced understanding of Occam's razor and the meaning of simplicity in inductive inference.
Authors: Ingryd V. S. T. Pereira, George D. C. Cavalcanti, Rafael M. O. Cruz
Abstract: Given the volume and speed at which fake news spreads across social media, automatic fake news detection has become a highly important task. However, this task presents several challenges, including extracting textual features that contain relevant information about fake news. Research about fake news detection shows that no single feature extraction technique consistently outperforms the others across all scenarios. Nevertheless, different feature extraction techniques can provide complementary information about the textual data and enable a more comprehensive representation of the content. This paper proposes using multi-view autoencoders to generate a joint feature representation for fake news detection by integrating several feature extraction techniques commonly used in the literature. Experiments on fake news datasets show a significant improvement in classification performance compared to individual views (feature representations). We also observed that selecting a subset of the views instead of composing a latent space with all the views can be advantageous in terms of accuracy and computational effort. For further details, including source codes, figures, and datasets, please refer to the project's repository: https://github.com/ingrydpereira/multiview-fake-news.
Authors: Kousheek Chakraborty, Thijs Hof, Ayham Alharbat, Abeje Mersha
Abstract: This paper proposes a Reinforcement Learning (RL)-based control framework for position and attitude control of an Unmanned Aerial System (UAS) subjected to significant disturbance that can be associated with an uncertain trigger signal. The proposed method learns the relationship between the trigger signal and disturbance force, enabling the system to anticipate and counteract the impending disturbances before they occur. We train and evaluate three policies: a baseline policy trained without exposure to the disturbance, a reactive policy trained with the disturbance but without the trigger signal, and a predictive policy that incorporates the trigger signal as an observation and is exposed to the disturbance during training. Our simulation results show that the predictive policy outperforms the other policies by minimizing position deviations through a proactive correction maneuver. This work highlights the potential of integrating predictive cues into RL frameworks to improve UAS performance.
Authors: Lucian Chauvina, Somil Guptac, Angelina Ibarrac, Joshua Peeples
Abstract: Anomaly detection is a key research challenge in computer vision and machine learning with applications in many fields from quality control to radar imaging. In radar imaging, specifically synthetic aperture radar (SAR), anomaly detection can be used for the classification, detection, and segmentation of objects of interest. However, there is no method for developing and benchmarking these methods on SAR imagery. To address this issue, we introduce SAR imagery anomaly detection (SARIAD). In conjunction with Anomalib, a deep-learning library for anomaly detection, SARIAD provides a comprehensive suite of algorithms and datasets for assessing and developing anomaly detection approaches on SAR imagery. SARIAD specifically integrates multiple SAR datasets along with tools to effectively apply various anomaly detection algorithms to SAR imagery. Several anomaly detection metrics and visualizations are available. Overall, SARIAD acts as a central package for benchmarking SAR models and datasets to allow for reproducible research in the field of anomaly detection in SAR imagery. This package is publicly available: https://github.com/Advanced-Vision-and-Learning-Lab/SARIAD.
URLs: https://github.com/Advanced-Vision-and-Learning-Lab/SARIAD.
Authors: Saibal De, Oliver Knitter, Rohan Kodati, Paramsothy Jayakumar, James Stokes, Shravan Veerapaneni
Abstract: Variational quantum algorithms (VQAs) are promising hybrid quantum-classical methods designed to leverage the computational advantages of quantum computing while mitigating the limitations of current noisy intermediate-scale quantum (NISQ) hardware. Although VQAs have been demonstrated as proofs of concept, their practical utility in solving real-world problems -- and whether quantum-inspired classical algorithms can match their performance -- remains an open question. We present a novel application of the variational quantum linear solver (VQLS) and its classical neural quantum states-based counterpart, the variational neural linear solver (VNLS), as key components within a minimum map Newton solver for a complementarity-based rigid body contact model. We demonstrate using the VNLS that our solver accurately simulates the dynamics of rigid spherical bodies during collision events. These results suggest that quantum and quantum-inspired linear algebra algorithms can serve as viable alternatives to standard linear algebra solvers for modeling certain physical systems.
Authors: Eser Kandogan, Nikita Bhutani, Dan Zhang, Rafael Li Chen, Sairam Gurajada, Estevam Hruschka
Abstract: Large language models (LLMs) have gained significant interest in industry due to their impressive capabilities across a wide range of tasks. However, the widespread adoption of LLMs presents several challenges, such as integration into existing applications and infrastructure, utilization of company proprietary data, models, and APIs, and meeting cost, quality, responsiveness, and other requirements. To address these challenges, there is a notable shift from monolithic models to compound AI systems, with the premise of more powerful, versatile, and reliable applications. However, progress thus far has been piecemeal, with proposals for agentic workflows, programming models, and extended LLM capabilities, without a clear vision of an overall architecture. In this paper, we propose a 'blueprint architecture' for compound AI systems for orchestrating agents and data for enterprise applications. In our proposed architecture the key orchestration concept is 'streams' to coordinate the flow of data and instructions among agents. Existing proprietary models and APIs in the enterprise are mapped to 'agents', defined in an 'agent registry' that serves agent metadata and learned representations for search and planning. Agents can utilize proprietary data through a 'data registry' that similarly registers enterprise data of various modalities. Tying it all together, data and task 'planners' break down, map, and optimize tasks and queries for given quality of service (QoS) requirements such as cost, accuracy, and latency. We illustrate an implementation of the architecture for a use-case in the HR domain and discuss opportunities and challenges for 'agentic AI' in the enterprise.
Authors: Ayham Alharbat, Gabriele Ruscelli, Roberto Diversi, Abeje Mersha
Abstract: This paper presents an external wrench estimator that uses a hybrid dynamics model consisting of a first-principles model and a neural network. This framework addresses one of the limitations of the state-of-the-art model-based wrench observers: the wrench estimation of these observers comprises the external wrench (e.g. collision, physical interaction, wind); in addition to residual wrench (e.g. model parameters uncertainty or unmodeled dynamics). This is a problem if these wrench estimations are to be used as wrench feedback to a force controller, for example. In the proposed framework, a neural network is combined with a first-principles model to estimate the residual dynamics arising from unmodeled dynamics and parameters uncertainties, then, the hybrid trained model is used to estimate the external wrench, leading to a wrench estimation that has smaller contributions from the residual dynamics, and affected more by the external wrench. This method is validated with numerical simulations of an aerial robot in different flying scenarios and different types of residual dynamics, and the statistical analysis of the results shows that the wrench estimation error has improved significantly compared to a model-based wrench observer using only a first-principles model.
Authors: Robert M. Kent, Linipun Phuttitarn, Chaithanya Naik Mude, Swamit Tannu, Mark Saffman, Gregory Lafyatis, Daniel J. Gauthier
Abstract: Quantum computers require high-fidelity measurement of many qubits to achieve a quantum advantage. Traditional approaches suffer from readout crosstalk for a neutral-atom quantum processor with a tightly spaced array. Although classical machine learning algorithms based on convolutional neural networks can improve fidelity, they are computationally expensive, making it difficult to scale them to large qubit counts. We present two simpler and scalable machine learning algorithms that realize matched filters for the readout problem. One is a local model that focuses on a single qubit, and the other uses information from neighboring qubits in the array to prevent crosstalk among the qubits. We demonstrate error reductions of up to 32% and 43% for the site and array models, respectively, compared to a conventional Gaussian threshold approach. Additionally, our array model uses two orders of magnitude fewer trainable parameters and four orders of magnitude fewer multiplications and nonlinear function evaluations than a recent convolutional neural network approach, with only a minor (3.5%) increase in error across different readout times. Another strength of our approach is its physical interpretability: the learned filter can be visualized to provide insights into experimental imperfections. We also show that a convolutional neural network model for improved can be pruned to have 70x and 4000x fewer parameters, respectively, while maintaining similar errors. Our work shows that simple machine learning approaches can achieve high-fidelity qubit measurements while remaining scalable to systems with larger qubit counts.
Authors: Yixuan Zhang (Lucy), Dongyan (Lucy), Huo, Yudong Chen, Qiaomin Xie
Abstract: Motivated by robust and quantile regression problems, {we investigate the stochastic gradient descent (SGD) algorithm} for minimizing an objective function $f$ that is locally strongly convex with a sub--quadratic tail. This setting covers many widely used online statistical methods. We introduce a novel piecewise Lyapunov function that enables us to handle functions $f$ with only first-order differentiability, which includes a wide range of popular loss functions such as Huber loss. Leveraging our proposed Lyapunov function, we derive finite-time moment bounds under general diminishing stepsizes, as well as constant stepsizes. We further establish the weak convergence, central limit theorem and bias characterization under constant stepsize, providing the first geometrical convergence result for sub--quadratic SGD. Our results have wide applications, especially in online statistical methods. In particular, we discuss two applications of our results. 1) Online robust regression: We consider a corrupted linear model with sub--exponential covariates and heavy--tailed noise. Our analysis provides convergence rates comparable to those for corrupted models with Gaussian covariates and noise. 2) Online quantile regression: Importantly, our results relax the common assumption in prior work that the conditional density is continuous and provide a more fine-grained analysis for the moment bounds.
Authors: Edgar E. Robles, Alejando Yankelevich, Wenjie Wu, Jianming Bian, Pierre Baldi
Abstract: Liquid argon time projection chambers are often used in neutrino physics and dark-matter searches because of their high spatial resolution. The images generated by these detectors are extremely sparse, as the energy values detected by most of the detector are equal to 0, meaning that despite their high resolution, most of the detector is unused in a particular interaction. Instead of representing all of the empty detections, the interaction is usually stored as a sparse matrix, a list of detection locations paired with their energy values. Traditional machine learning methods that have been applied to particle reconstruction such as convolutional neural networks (CNNs), however, cannot operate over data stored in this way and therefore must have the matrix fully instantiated as a dense matrix. Operating on dense matrices requires a lot of memory and computation time, in contrast to directly operating on the sparse matrix. We propose a machine learning model using a point set neural network that operates over a sparse matrix, greatly improving both processing speed and accuracy over methods that instantiate the dense matrix, as well as over other methods that operate over sparse matrices. Compared to competing state-of-the-art methods, our method improves classification performance by 14%, segmentation performance by more than 22%, while taking 80% less time and using 66% less memory. Compared to state-of-the-art CNN methods, our method improves classification performance by more than 86%, segmentation performance by more than 71%, while reducing runtime by 91% and reducing memory usage by 61%.
Authors: Yizi Zhang, Yanchen Wang, Mehdi Azabou, Alexandre Andre, Zixuan Wang, Hanrui Lyu, The International Brain Laboratory, Eva Dyer, Liam Paninski, Cole Hurwitz
Abstract: Recent work has demonstrated that large-scale, multi-animal models are powerful tools for characterizing the relationship between neural activity and behavior. Current large-scale approaches, however, focus exclusively on either predicting neural activity from behavior (encoding) or predicting behavior from neural activity (decoding), limiting their ability to capture the bidirectional relationship between neural activity and behavior. To bridge this gap, we introduce a multimodal, multi-task model that enables simultaneous Neural Encoding and Decoding at Scale (NEDS). Central to our approach is a novel multi-task-masking strategy, which alternates between neural, behavioral, within-modality, and cross-modality masking. We pretrain our method on the International Brain Laboratory (IBL) repeated site dataset, which includes recordings from 83 animals performing the same visual decision-making task. In comparison to other large-scale models, we demonstrate that NEDS achieves state-of-the-art performance for both encoding and decoding when pretrained on multi-animal data and then fine-tuned on new animals. Surprisingly, NEDS's learned embeddings exhibit emergent properties: even without explicit training, they are highly predictive of the brain regions in each recording. Altogether, our approach is a step towards a foundation model of the brain that enables seamless translation between neural activity and behavior.
Authors: Rudra Dhar, Adyansh Kakran, Amey Karan, Karthik Vaidhyanathan, Vasudeva Varma
Abstract: Architectural Knowledge Management (AKM) is crucial for software development but remains challenging due to the lack of standardization and high manual effort. Architecture Decision Records (ADRs) provide a structured approach to capture Architecture Design Decisions (ADDs), but their adoption is limited due to the manual effort involved and insufficient tool support. Our previous work has shown that Large Language Models (LLMs) can assist in generating ADDs. However, simply prompting the LLM does not produce quality ADDs. Moreover, using third-party LLMs raises privacy concerns, while self-hosting them poses resource challenges. To this end, we experimented with different approaches like few-shot, retrieval-augmented generation (RAG) and fine-tuning to enhance LLM's ability to generate ADDs. Our results show that both techniques improve effectiveness. Building on this, we propose Domain Specific Retreival Augumented Few Shot Fine Tuninng, DRAFT, which combines the strengths of all these three approaches for more effective ADD generation. DRAFT operates in two phases: an offline phase that fine-tunes an LLM on generating ADDs augmented with retrieved examples and an online phase that generates ADDs by leveraging retrieved ADRs and the fine-tuned model. We evaluated DRAFT against existing approaches on a dataset of 4,911 ADRs and various LLMs and analyzed them using automated metrics and human evaluations. Results show DRAFT outperforms all other approaches in effectiveness while maintaining efficiency. Our findings indicate that DRAFT can aid architects in drafting ADDs while addressing privacy and resource constraints.
Authors: Erica van der Sar, Alessandro Zocca, Sandjai Bhulai
Abstract: Power grid operation is becoming increasingly complex due to the rising integration of renewable energy sources and the need for more adaptive control strategies. Reinforcement Learning (RL) has emerged as a promising approach to power network control (PNC), offering the potential to enhance decision-making in dynamic and uncertain environments. The Learning To Run a Power Network (L2RPN) competitions have played a key role in accelerating research by providing standardized benchmarks and problem formulations, leading to rapid advancements in RL-based methods. This survey provides a comprehensive and structured overview of RL applications for power grid topology optimization, categorizing existing techniques, highlighting key design choices, and identifying gaps in current research. Additionally, we present a comparative numerical study evaluating the impact of commonly applied RL-based methods, offering insights into their practical effectiveness. By consolidating existing research and outlining open challenges, this survey aims to provide a foundation for future advancements in RL-driven power grid optimization.
Authors: Guohao Shen, Runpeng Dai, Guojun Wu, Shikai Luo, Chengchun Shi, Hongtu Zhu
Abstract: In this paper, we introduce a non-crossing quantile (NQ) network for conditional distribution learning. By leveraging non-negative activation functions, the NQ network ensures that the learned distributions remain monotonic, effectively addressing the issue of quantile crossing. Furthermore, the NQ network-based deep distributional learning framework is highly adaptable, applicable to a wide range of applications, from classical non-parametric quantile regression to more advanced tasks such as causal effect estimation and distributional reinforcement learning (RL). We also develop a comprehensive theoretical foundation for the deep NQ estimator and its application to distributional RL, providing an in-depth analysis that demonstrates its effectiveness across these domains. Our experimental results further highlight the robustness and versatility of the NQ network.
Authors: My Le, Luana Ruiz, Souvik Dhara
Abstract: Learning node representations is a fundamental problem in graph machine learning. While existing embedding methods effectively preserve local similarity measures, they often fail to capture global functions like graph distances. Inspired by Bourgain's seminal work on Hilbert space embeddings of metric spaces (1985), we study the performance of local distance-preserving node embeddings. Known as landmark-based algorithms, these embeddings approximate pairwise distances by computing shortest paths from a small subset of reference nodes (i.e., landmarks). Our main theoretical contribution shows that random graphs, such as Erd\H{o}s-R\'enyi random graphs, require lower dimensions in landmark-based embeddings compared to worst-case graphs. Empirically, we demonstrate that the GNN-based approximations for the distances to landmarks generalize well to larger networks, offering a scalable alternative for graph representation learning.
Authors: Ishwar S Kaushik, Peter J Ehlers, Daniel Soh
Abstract: We propose an innovative design for an all-optical Echo State Network (ESN), an advanced type of reservoir computer known for its universal computational capabilities. Our design enables fully optical implementation of arbitrary ESNs, featuring complete flexibility in optical matrix multiplication and nonlinear activation. Leveraging the nonlinear characteristics of stimulated Brillouin scattering (SBS), the architecture efficiently realizes measurement-free operations crucial for reservoir computing. The approach significantly reduces computational overhead and energy consumption compared to traditional software-based methods. Comprehensive simulations validate the system's memory capacity, nonlinear processing strength, and polynomial algebra capabilities, showcasing performance comparable to software ESNs across key benchmark tasks. Our design establishes a feasible, scalable, and universally applicable framework for optical reservoir computing, suitable for diverse machine learning applications.
Authors: Profir-Petru P\^ar\c{t}achi, Mahito Sugiyama
Abstract: Source code comes in different shapes and forms. Previous research has already shown code to be more predictable than natural language as well as highlighted its statistical predictability at the token level: source code can be natural. More recently, the structure of code -- control flow, syntax graphs, abstract syntax trees etc. -- has been successfully used to improve the state-of-the-art on numerous tasks: code suggestion, code summarisation, method naming etc. This body of work implicitly assumes that structured representations of code are similarly statistically predictable, i.e. that a structured view of code is also natural. We consider that this view should be made explicit and propose directly studying the Structured Naturalness Hypothesis. Beyond just naming existing research that assumes this hypothesis and formulating it, we also provide evidence in the case of trees: TreeLSTM models over ASTs for some languages, such as Ruby, are competitive with $n$-gram models while handling the syntax token issue highlighted by previous research 'for free'. For other languages, such as Java or Python, we find tree models to perform worse, suggesting that downstream task improvement is uncorrelated to the language modelling task. Further, we show how such naturalness signals can be employed for near state-of-the-art results on just-in-time defect prediction while forgoing manual feature engineering work.
Authors: Jaeyong Shin, Woohyun Cha, Donghyeon Kim, Junhyeok Cha, Jaeheung Park
Abstract: Reinforcement learning (RL) has shown great potential in training agile and adaptable controllers for legged robots, enabling them to learn complex locomotion behaviors directly from experience. However, policies trained in simulation often fail to transfer to real-world robots due to unrealistic assumptions such as infinite actuator bandwidth and the absence of torque limits. These conditions allow policies to rely on abrupt, high-frequency torque changes, which are infeasible for real actuators with finite bandwidth. Traditional methods address this issue by penalizing aggressive motions through regularization rewards, such as joint velocities, accelerations, and energy consumption, but they require extensive hyperparameter tuning. Alternatively, Lipschitz-Constrained Policies (LCP) enforce finite bandwidth action control by penalizing policy gradients, but their reliance on gradient calculations introduces significant GPU memory overhead. To overcome this limitation, this work proposes Spectral Normalization (SN) as an efficient replacement for enforcing Lipschitz continuity. By constraining the spectral norm of network weights, SN effectively limits high-frequency policy fluctuations while significantly reducing GPU memory usage. Experimental evaluations in both simulation and real-world humanoid robot show that SN achieves performance comparable to gradient penalty methods while enabling more efficient parallel training.
Authors: Damola Ajeyemi, Saber Jafarpour, Emiliano Dall'Anese
Abstract: Control Barrier Functions (CBFs) have been widely utilized in the design of optimization-based controllers and filters for dynamical systems to ensure forward invariance of a given set of safe states. While CBF-based controllers offer safety guarantees, they can compromise the performance of the system, leading to undesirable behaviors such as unbounded trajectories and emergence of locally stable spurious equilibria. Computing reachable sets for systems with CBF-based controllers is an effective approach for runtime performance and stability verification, and can potentially serve as a tool for trajectory re-planning. In this paper, we propose a computationally efficient interval reachability method for performance verification of systems with optimization-based controllers by: (i) approximating the optimization-based controller by a pre-trained neural network to avoid solving optimization problems repeatedly, and (ii) using mixed monotone theory to construct an embedding system that leverages state-of-the-art neural network verification algorithms for bounding the output of the neural network. Results in terms of closeness of solutions of trajectories of the system with the optimization-based controller and the neural network are derived. Using a single trajectory of the embedding system along with our closeness of solutions result, we obtain an over-approximation of the reachable set of the system with optimization-based controllers. Numerical results are presented to corroborate the technical findings.
Authors: Georgi Ganev, Meenatchi Sundaram Muthu Selva Annamalai, Sofiane Mahiou, Emiliano De Cristofaro
Abstract: Privacy attacks, particularly membership inference attacks (MIAs), are widely used to assess the privacy of generative models for tabular synthetic data, including those with Differential Privacy (DP) guarantees. These attacks often exploit outliers, which are especially vulnerable due to their position at the boundaries of the data domain (e.g., at the minimum and maximum values). However, the role of data domain extraction in generative models and its impact on privacy attacks have been overlooked. In this paper, we examine three strategies for defining the data domain: assuming it is externally provided (ideally from public data), extracting it directly from the input data, and extracting it with DP mechanisms. While common in popular implementations and libraries, we show that the second approach breaks end-to-end DP guarantees and leaves models vulnerable. While using a provided domain (if representative) is preferable, extracting it with DP can also defend against popular MIAs, even at high privacy budgets.
Authors: Yuxuan Zeng, Wenhao Xie, Wei Cao, Tan Peng, Yue Hou, Ziyu Wang, Jing Shi
Abstract: The thermoelectric performance of materials exhibits complex nonlinear dependencies on both elemental types and their proportions, rendering traditional trial-and-error approaches inefficient and time-consuming for material discovery. In this work, we present a deep learning model capable of accurately predicting thermoelectric properties of doped materials directly from their chemical formulas, achieving state-of-the-art performance. To enhance interpretability, we further incorporate sensitivity analysis techniques to elucidate how physical descriptors affect the thermoelectric figure of merit (zT). Moreover, we establish a coupled framework that integrates a surrogate model with a multi-objective genetic algorithm to efficiently explore the vast compositional space for high-performance candidates. Experimental validation confirms the discovery of a novel thermoelectric material with superior $zT$ values in the medium-temperature regime.
Authors: Vishal Gandhi, Sagar Gandhi
Abstract: Advancements in emotion aware language processing increasingly shape vital NLP applications ranging from conversational AI and affective computing to computational psychology and creative content generation. Existing emotion datasets either lack emotional granularity or fail to capture necessary stylistic diversity, limiting the advancement of effective emotion conditioned text generation systems. Seeking to bridge this crucial gap between granularity and style diversity, this paper introduces a novel systematically constructed dataset named ELSA Emotion and Language Style Alignment Dataset leveraging fine grained emotion taxonomies adapted from existing sources such as dair ai emotion dataset and GoEmotions taxonomy. This dataset comprises multiple emotionally nuanced variations of original sentences regenerated across distinct contextual styles such as conversational, formal, poetic, and narrative, using advanced Large Language Models LLMs. Rigorous computational evaluation using metrics such as perplexity, embedding variance, readability, lexical diversity, and semantic coherence measures validates the datasets emotional authenticity, linguistic fluency, and textual diversity. Comprehensive metric analyses affirm its potential to support deeper explorations into emotion conditioned style adaptive text generation. By enabling precision tuned emotionally nuanced language modeling, our dataset creates fertile ground for research on fine grained emotional control, prompt driven explanation, interpretability, and style adaptive expressive language generation with LLMs.
Authors: Junmo Kim, Namkyeong Lee, Jiwon Kim, Kwangsoo Kim
Abstract: Electronic health record (EHR) foundation models have been an area ripe for exploration with their improved performance in various medical tasks. Despite the rapid advances, there exists a fundamental limitation: Processing unseen medical codes out of the vocabulary. This problem limits the generality of EHR foundation models and the integration of models trained with different vocabularies. To deal with this problem, we propose MedRep for EHR foundation models based on the observational medical outcome partnership (OMOP) common data model (CDM), providing the integrated medical concept representations and the basic data augmentation strategy for patient trajectories. For concept representation learning, we enrich the information of each concept with a minimal definition through large language model (LLM) prompts and enhance the text-based representations through graph ontology of OMOP vocabulary. Trajectory augmentation randomly replaces selected concepts with other similar concepts that have closely related representations to let the model practice with the concepts out-of-vocabulary. Finally, we demonstrate that EHR foundation models trained with MedRep better maintain the prediction performance in external datasets. Our code implementation is publicly available at https://github.com/kicarussays/MedRep.
Authors: Lucia Celli, Giovanni Peccati
Abstract: Using entropic inequalities from information theory, we provide new bounds on the total variation and 2-Wasserstein distances between a conditionally Gaussian law and a Gaussian law with invertible covariance matrix. We apply our results to quantify the speed of convergence to Gaussian of a randomly initialized fully connected neural network and its derivatives - evaluated in a finite number of inputs - when the initialization is Gaussian and the sizes of the inner layers diverge to infinity. Our results require mild assumptions on the activation function, and allow one to recover optimal rates of convergence in a variety of distances, thus improving and extending the findings of Basteri and Trevisan (2023), Favaro et al. (2023), Trevisan (2024) and Apollonio et al. (2024). One of our main tools are the quantitative cumulant estimates established in Hanin (2024). As an illustration, we apply our results to bound the total variation distance between the Bayesian posterior law of the neural network and its derivatives, and the posterior law of the corresponding Gaussian limit: this yields quantitative versions of a posterior CLT by Hron et al. (2022), and extends several estimates by Trevisan (2024) to the total variation metric.
Authors: Ren Li, Cong Cao, Corentin Dumery, Yingxuan You, Hao Li, Pascal Fua
Abstract: Reconstructing 3D clothed humans from images is fundamental to applications like virtual try-on, avatar creation, and mixed reality. While recent advances have enhanced human body recovery, accurate reconstruction of garment geometry -- especially for loose-fitting clothing -- remains an open challenge. We present a novel method for high-fidelity 3D garment reconstruction from single images that bridges 2D and 3D representations. Our approach combines Implicit Sewing Patterns (ISP) with a generative diffusion model to learn rich garment shape priors in a 2D UV space. A key innovation is our mapping model that establishes correspondences between 2D image pixels, UV pattern coordinates, and 3D geometry, enabling joint optimization of both 3D garment meshes and the corresponding 2D patterns by aligning learned priors with image observations. Despite training exclusively on synthetically simulated cloth data, our method generalizes effectively to real-world images, outperforming existing approaches on both tight- and loose-fitting garments. The reconstructed garments maintain physical plausibility while capturing fine geometric details, enabling downstream applications including garment retargeting and texture manipulation.
Authors: Cheng-Yu Hsieh, Pavan Kumar Anasosalu Vasu, Fartash Faghri, Raviteja Vemulapalli, Chun-Liang Li, Ranjay Krishna, Oncel Tuzel, Hadi Pouransari
Abstract: Visual understanding is inherently contextual -- what we focus on in an image depends on the task at hand. For instance, given an image of a person holding a bouquet of flowers, we may focus on either the person such as their clothing, or the type of flowers, depending on the context of interest. Yet, most existing image encoding paradigms represent an image as a fixed, generic feature vector, overlooking the potential needs of prioritizing varying visual information for different downstream use cases. In this work, we introduce FocalLens, a conditional visual encoding method that produces different representations for the same image based on the context of interest, expressed flexibly through natural language. We leverage vision instruction tuning data and contrastively finetune a pretrained vision encoder to take natural language instructions as additional inputs for producing conditional image representations. Extensive experiments validate that conditional image representation from FocalLens better pronounce the visual features of interest compared to generic features produced by standard vision encoders like CLIP. In addition, we show FocalLens further leads to performance improvements on a range of downstream tasks including image-image retrieval, image classification, and image-text retrieval, with an average gain of 5 and 10 points on the challenging SugarCrepe and MMVP-VLM benchmarks, respectively.
Authors: Mohammad Reza Chopannavaz, Foad Ghaderi
Abstract: Epileptic seizures are sudden neurological disorders characterized by abnormal, excessive neuronal activity in the brain, which is often associated with changes in cardiovascular activity. These disruptions can pose significant physical and psychological challenges for patients. Therefore, accurate seizure prediction can help mitigate these risks by enabling timely interventions, ultimately improving patients' quality of life. Traditionally, EEG signals have been the primary standard for seizure prediction due to their precision in capturing brain activity. However, their high cost, susceptibility to noise, and logistical constraints limit their practicality, restricting their use to clinical settings. In order to overcome these limitations, this study focuses on leveraging ECG signals as an alternative for seizure prediction. In this paper, we present a novel method for predicting seizures based on detecting anomalies in ECG signals during their reconstruction. By extracting time-frequency features and leveraging various advanced deep learning architectures, the proposed method identifies deviations in heart rate dynamics associated with seizure onset. The proposed approach was evaluated using the Siena database and could achieve specificity of 99.16\%, accuracy of 76.05\%, and false positive rate (FPR) of 0.01/h, with an average prediction time of 45 minutes before seizure onset. These results highlight the potential of ECG-based seizure prediction as a patient-friendly alternative to traditional EEG-based methods.
Authors: Daeun Kim, Jinwoo Hwang, Changhun Oh, Jongse Park
Abstract: Diffusion Transformer (DiT) has driven significant progress in image generation tasks. However, DiT inferencing is notoriously compute-intensive and incurs long latency even on datacenter-scale GPUs, primarily due to its iterative nature and heavy reliance on GEMM operations inherent to its encoder-based structure. To address the challenge, prior work has explored quantization, but achieving low-precision quantization for DiT inferencing with both high accuracy and substantial speedup remains an open problem. To this end, this paper proposes MixDiT, an algorithm-hardware co-designed acceleration solution that exploits mixed Microscaling (MX) formats to quantize DiT activation values. MixDiT quantizes the DiT activation tensors by selectively applying higher precision to magnitude-based outliers, which produce mixed-precision GEMM operations. To achieve tangible speedup from the mixed-precision arithmetic, we design a MixDiT accelerator that enables precision-flexible multiplications and efficient MX precision conversions. Our experimental results show that MixDiT delivers a speedup of 2.10-5.32 times over RTX 3090, with no loss in FID.
Authors: Paul J. Pritz, Kin K. Leung
Abstract: Reinforcement learning in partially observable environments is typically challenging, as it requires agents to learn an estimate of the underlying system state. These challenges are exacerbated in multi-agent settings, where agents learn simultaneously and influence the underlying state as well as each others' observations. We propose the use of learned beliefs on the underlying state of the system to overcome these challenges and enable reinforcement learning with fully decentralized training and execution. Our approach leverages state information to pre-train a probabilistic belief model in a self-supervised fashion. The resulting belief states, which capture both inferred state information as well as uncertainty over this information, are then used in a state-based reinforcement learning algorithm to create an end-to-end model for cooperative multi-agent reinforcement learning under partial observability. By separating the belief and reinforcement learning tasks, we are able to significantly simplify the policy and value function learning tasks and improve both the convergence speed and the final performance. We evaluate our proposed method on diverse partially observable multi-agent tasks designed to exhibit different variants of partial observability.
Authors: Pierangelo Lombardo
Abstract: A relevant problem in statistics is defining the correlation of two rankings of a list of items. Kendall's tau and Spearman's rho are two well established correlation coefficients, characterized by a symmetric form that ensures zero expected value between two pairs of rankings randomly chosen with uniform probability. However, in recent years, several weighted versions of the original Spearman and Kendall coefficients have emerged that take into account the greater importance of top ranks compared to low ranks, which is common in many contexts. The weighting schemes break the symmetry, causing a non-zero expected value between two random rankings. This issue is very relevant, as it undermines the concept of uncorrelation between rankings. In this paper, we address this problem by proposing a standardization function $g(x)$ that maps a correlation ranking coefficient $\Gamma$ in a standard form $g(\Gamma)$ that has zero expected value, while maintaining the relevant statistical properties of $\Gamma$.
Authors: Khrystyna Semkiv, Jia Zhang, Maria Laura Ferster, Walter Karlen
Abstract: Artifacts in the electroencephalogram (EEG) degrade signal quality and impact the analysis of brain activity. Current methods for detecting artifacts in sleep EEG rely on simple threshold-based algorithms that require manual intervention, which is time-consuming and impractical due to the vast volume of data that novel mobile recording systems generate. We propose a convolutional neural network (CNN) model incorporating a convolutional block attention module (CNN-CBAM) to detect and identify the location of artifacts in the sleep EEG with attention maps. We benchmarked this model against six other machine learning and signal processing approaches. We trained/tuned all models on 72 manually annotated EEG recordings obtained during home-based monitoring from 18 healthy participants with a mean (SD) age of 68.05 y ($\pm$5.02). We tested them on 26 separate recordings from 6 healthy participants with a mean (SD) age of 68.33 y ($\pm$4.08), with contained artifacts in 4\% of epochs. CNN-CBAM achieved the highest area under the receiver operating characteristic curve (0.88), sensitivity (0.81), and specificity (0.86) when compared to the other approaches. The attention maps from CNN-CBAM localized artifacts within the epoch with a sensitivity of 0.71 and specificity of 0.67. This work demonstrates the feasibility of automating the detection and localization of artifacts in wearable sleep EEG.
Authors: Martina Vanelli, Julien M. Hendrickx
Abstract: We show that data that is not sufficiently informative to allow for system re-identification can still provide meaningful information when combined with external or physical knowledge of the system, such as bounded system matrix norms. We then illustrate how this information can be leveraged for safety and energy minimization problems and to enhance predictions in unmodelled dynamics. This preliminary work outlines key ideas toward using limited data for effective control by integrating physical knowledge of the system and exploiting interpolation conditions.
Authors: Michael Kohler, Adam Krzyzak
Abstract: We present a theoretically well-founded deep learning algorithm for nonparametric regression. It uses over-parametrized deep neural networks with logistic activation function, which are fitted to the given data via gradient descent. We propose a special topology of these networks, a special random initialization of the weights, and a data-dependent choice of the learning rate and the number of gradient descent steps. We prove a theoretical bound on the expected $L_2$ error of this estimate, and illustrate its finite sample size performance by applying it to simulated data. Our results show that a theoretical analysis of deep learning which takes into account simultaneously optimization, generalization and approximation can result in a new deep learning estimate which has an improved finite sample performance.
Authors: Sharaf Zaman, Michael J. Smith, Pranav Khetarpal, Rishabh Chakrabarty, Michele Ginolfi, Marc Huertas-Company, Maja Jab{\l}o\'nska, Sandor Kruk, Matthieu Le Lain, Sergio Jos\'e Rodr\'iguez M\'endez, Dimitrios Tanoglidis
Abstract: We present AstroLLaVA, a vision language model for astronomy that enables interaction with astronomical imagery through natural dialogue. By fine-tuning the LLaVA model on a diverse dataset of $\sim$30k images with captions and question-answer pairs sourced from NASA's `Astronomy Picture of the Day', the European Southern Observatory, and the NASA/ESA Hubble Space Telescope, we create a model capable of answering open-ended questions about astronomical concepts depicted visually. Our two-stage fine-tuning process adapts the model to both image captioning and visual question answering in the astronomy domain. We demonstrate AstroLLaVA's performance on an astronomical visual question answering benchmark and release the model weights, code, and training set to encourage further open source work in this space. Finally, we suggest a roadmap towards general astronomical data alignment with pre-trained language models, and provide an open space for collaboration towards this end for interested researchers.
Authors: Mahshad Lotfinia, Arash Tayebiarasteh, Samaneh Samiei, Mehdi Joodaki, Soroosh Tayebi Arasteh
Abstract: Reliable artificial intelligence (AI) models for medical image analysis often depend on large and diverse labeled datasets. Federated learning (FL) offers a decentralized and privacy-preserving approach to training but struggles in highly non-independent and identically distributed (non-IID) settings, where institutions with more representative data may experience degraded performance. Moreover, existing large-scale FL studies have been limited to adult datasets, neglecting the unique challenges posed by pediatric data, which introduces additional non-IID variability. To address these limitations, we analyzed n=398,523 adult chest radiographs from diverse institutions across multiple countries and n=9,125 pediatric images, leveraging transfer learning from general-purpose self-supervised image representations to classify pneumonia and cases with no abnormality. Using state-of-the-art vision transformers, we found that FL improved performance only for smaller adult datasets (P<0.001) but degraded performance for larger datasets (P<0.064) and pediatric cases (P=0.242). However, equipping FL with self-supervised weights significantly enhanced outcomes across pediatric cases (P=0.031) and most adult datasets (P<0.008), except the largest dataset (P=0.052). These findings underscore the potential of easily deployable general-purpose self-supervised image representations to address non-IID challenges in clinical FL applications and highlight their promise for enhancing patient outcomes and advancing pediatric healthcare, where data scarcity and variability remain persistent obstacles.
Authors: Mohamed S. Talamali, Genki Miyauchi, Thomas Watteyne, Micael S. Couceiro, Roderich Gross
Abstract: Unmanned Aerial Vehicles (UAVs) are expected to transform logistics, reducing delivery time, costs, and emissions. This study addresses an on-demand delivery , in which fleets of UAVs are deployed to fulfil orders that arrive stochastically. Unlike previous work, it considers UAVs with heterogeneous, unknown energy storage capacities and assumes no knowledge of the energy consumption models. We propose a decentralised deployment strategy that combines auction-based task allocation with online learning. Each UAV independently decides whether to bid for orders based on its energy storage charge level, the parcel mass, and delivery distance. Over time, it refines its policy to bid only for orders within its capability. Simulations using realistic UAV energy models reveal that, counter-intuitively, assigning orders to the least confident bidders reduces delivery times and increases the number of successfully fulfilled orders. This strategy is shown to outperform threshold-based methods which require UAVs to exceed specific charge levels at deployment. We propose a variant of the strategy which uses learned policies for forecasting. This enables UAVs with insufficient charge levels to commit to fulfilling orders at specific future times, helping to prioritise early orders. Our work provides new insights into long-term deployment of UAV swarms, highlighting the advantages of decentralised energy-aware decision-making coupled with online learning in real-world dynamic environments.
Authors: Gesina Schwalbe, Georgii Mikriukov, Edgar Heinert, Stavros Gerolymatos, Mert Keser, Alois Knoll, Matthias Rottmann, Annika M\"utze
Abstract: The thriving research field of concept-based explainable artificial intelligence (C-XAI) investigates how human-interpretable semantic concepts embed in the latent spaces of deep neural networks (DNNs). Post-hoc approaches therein use a set of examples to specify a concept, and determine its embeddings in DNN latent space using data driven techniques. This proved useful to uncover biases between different target (foreground or concept) classes. However, given that the background is mostly uncontrolled during training, an important question has been left unattended so far: Are/to what extent are state-of-the-art, data-driven post-hoc C-XAI approaches themselves prone to biases with respect to their backgrounds? E.g., wild animals mostly occur against vegetation backgrounds, and they seldom appear on roads. Even simple and robust C-XAI methods might abuse this shortcut for enhanced performance. A dangerous performance degradation of the concept-corner cases of animals on the road could thus remain undiscovered. This work validates and thoroughly confirms that established Net2Vec-based concept segmentation techniques frequently capture background biases, including alarming ones, such as underperformance on road scenes. For the analysis, we compare 3 established techniques from the domain of background randomization on >50 concepts from 2 datasets, and 7 diverse DNN architectures. Our results indicate that even low-cost setups can provide both valuable insight and improved background robustness.
Authors: Youwei Yu, Lantao Liu
Abstract: Deep reinforcement learning can seamlessly transfer agile locomotion and navigation skills from the simulator to real world. However, bridging the sim-to-real gap with domain randomization or adversarial methods often demands expert physics knowledge to ensure policy robustness. Even so, cutting-edge simulators may fall short of capturing every real-world detail, and the reconstructed environment may introduce errors due to various perception uncertainties. To address these challenges, we propose Neural Fidelity Calibration (NFC), a novel framework that employs conditional score-based diffusion models to calibrate simulator physical coefficients and residual fidelity domains online during robot execution. Specifically, the residual fidelity reflects the simulation model shift relative to the real-world dynamics and captures the uncertainty of the perceived environment, enabling us to sample realistic environments under the inferred distribution for policy fine-tuning. Our framework is informative and adaptive in three key ways: (a) we fine-tune the pretrained policy only under anomalous scenarios, (b) we build sequential NFC online with the pretrained NFC's proposal prior, reducing the diffusion model's training burden, and (c) when NFC uncertainty is high and may degrade policy improvement, we leverage optimistic exploration to enable hallucinated policy optimization. Our framework achieves superior simulator calibration precision compared to state-of-the-art methods across diverse robots with high-dimensional parametric spaces. We study the critical contribution of residual fidelity to policy improvement in simulation and real-world experiments. Notably, our approach demonstrates robust robot navigation under challenging real-world conditions, such as a broken wheel axle on snowy surfaces.
Authors: Chenyang Zhang, Peifeng Gao, Difan Zou, Yuan Cao
Abstract: Modern neural networks are usually highly over-parameterized. Behind the wide usage of over-parameterized networks is the belief that, if the data are simple, then the trained network will be automatically equivalent to a simple predictor. Following this intuition, many existing works have studied different notions of "ranks" of neural networks and their relation to the rank of data. In this work, we study the rank of convolutional neural networks (CNNs) trained by gradient descent, with a specific focus on the robustness of the rank to image background noises. Specifically, we point out that, when adding background noises to images, the rank of the CNN trained with gradient descent is affected far less compared with the rank of the data. We support our claim with a theoretical case study, where we consider a particular data model to characterize low-rank clean images with added background noises. We prove that CNNs trained by gradient descent can learn the intrinsic dimension of clean images, despite the presence of relatively large background noises. We also conduct experiments on synthetic and real datasets to further validate our claim.
Authors: Chenyang Zhang, Xuran Meng, Yuan Cao
Abstract: Transformers have demonstrated remarkable success across various applications. However, the success of transformers have not been understood in theory. In this work, we give a case study of how transformers can be trained to learn a classic statistical model with "group sparsity", where the input variables form multiple groups, and the label only depends on the variables from one of the groups. We theoretically demonstrate that, a one-layer transformer trained by gradient descent can correctly leverage the attention mechanism to select variables, disregarding irrelevant ones and focusing on those beneficial for classification. We also demonstrate that a well-pretrained one-layer transformer can be adapted to new downstream tasks to achieve good prediction accuracy with a limited number of samples. Our study sheds light on how transformers effectively learn structured data.
Authors: Fangzhi Xu, Hang Yan, Chang Ma, Haiteng Zhao, Qiushi Sun, Kanzhi Cheng, Junxian He, Jun Liu, Zhiyong Wu
Abstract: Advancing LLM reasoning skills has captivated wide interest. However, current post-training techniques rely heavily on supervisory signals, such as outcome supervision or auxiliary reward models, which face the problem of scalability and high annotation costs. This motivates us to enhance LLM reasoning without the need for external supervision. We introduce a generalizable and purely unsupervised self-training framework, named Genius. Without external auxiliary, Genius requires to seek the optimal response sequence in a stepwise manner and optimize the LLM. To explore the potential steps and exploit the optimal ones, Genius introduces a stepwise foresight re-sampling strategy to sample and estimate the step value by simulating future outcomes. Further, we recognize that the unsupervised setting inevitably induces the intrinsic noise and uncertainty. To provide a robust optimization, we propose an advantage-calibrated optimization (ACO) loss function to mitigate estimation inconsistencies. Combining these techniques together, Genius provides an advanced initial step towards self-improve LLM reasoning with general queries and without supervision, revolutionizing reasoning scaling laws given the vast availability of general queries. The code will be released at https://github.com/xufangzhi/Genius.
Authors: Paul Saves, Nathalie Bartoli, Youssef Diouane, Thierry Lefebvre, Joseph Morlier, Christophe David, Eric Nguyen Van, S\'ebastien Defoort
Abstract: Multidisciplinary design optimization methods aim at adapting numerical optimization techniques to the design of engineering systems involving multiple disciplines. In this context, a large number of mixed continuous, integer and categorical variables might arise during the optimization process and practical applications involve a large number of design variables. Recently, there has been a growing interest in mixed variables constrained Bayesian optimization but most existing approaches severely increase the number of the hyperparameters related to the surrogate model. In this paper, we address this issue by constructing surrogate models using less hyperparameters. The reduction process is based on the partial least squares method. An adaptive procedure for choosing the number of hyperparameters is proposed. The performance of the proposed approach is confirmed on analytical tests as well as two real applications related to aircraft design. A significant improvement is obtained compared to genetic algorithms.
Authors: Timothy Bula, Saurabh Pujar, Luca Buratti, Mihaela Bornea, Avirup Sil
Abstract: Auto-regressive LLM-based software engineering (SWE) agents, henceforth SWE agents, have made tremendous progress (>60% on SWE-Bench Verified) on real-world coding challenges including GitHub issue resolution. SWE agents use a combination of reasoning, environment interaction and self-reflection to resolve issues thereby generating "trajectories". Analysis of SWE agent trajectories is difficult, not only as they exceed LLM sequence length (sometimes, greater than 128k) but also because it involves a relatively prolonged interaction between an LLM and the environment managed by the agent. In case of an agent error, it can be hard to decipher, locate and understand its scope. Similarly, it can be hard to track improvements or regression over multiple runs or experiments. While a lot of research has gone into making these SWE agents reach state-of-the-art, much less focus has been put into creating tools to help analyze and visualize agent output. We propose a novel tool called SeaView: Software Engineering Agent Visual Interface for Enhanced Workflow, with a vision to assist SWE-agent researchers to visualize and inspect their experiments. SeaView's novel mechanisms help compare experimental runs with varying hyper-parameters or LLMs, and quickly get an understanding of LLM or environment related problems. Based on our user study, experienced researchers spend between 10 and 30 minutes to gather the information provided by SeaView, while researchers with little experience can spend between 30 minutes to 1 hour to diagnose their experiment.
Authors: Vinal Asodia, Zhenhua Feng, Saber Fallah
Abstract: Effective leveraging of real-world driving datasets is crucial for enhancing the training of autonomous driving systems. While Offline Reinforcement Learning enables the training of autonomous vehicles using such data, most available datasets lack meaningful reward labels. Reward labeling is essential as it provides feedback for the learning algorithm to distinguish between desirable and undesirable behaviors, thereby improving policy performance. This paper presents a novel pipeline for generating human-aligned reward labels. The proposed approach addresses the challenge of absent reward signals in real-world datasets by generating labels that reflect human judgment and safety considerations. The pipeline incorporates an adaptive safety component, activated by analyzing semantic segmentation maps, allowing the autonomous vehicle to prioritize safety over efficiency in potential collision scenarios. The proposed pipeline is applied to an occluded pedestrian crossing scenario with varying levels of pedestrian traffic, using synthetic and simulation data. The results indicate that the generated reward labels closely match the simulation reward labels. When used to train the driving policy using Behavior Proximal Policy Optimisation, the results are competitive with other baselines. This demonstrates the effectiveness of our method in producing reliable and human-aligned reward signals, facilitating the training of autonomous driving systems through Reinforcement Learning outside of simulation environments and in alignment with human values.
Authors: Xinyi Gu, Jiayuan Mao
Abstract: Images not only depict objects but also encapsulate rich interactions between them. However, generating faithful and high-fidelity images involving multiple entities interacting with each other, is a long-standing challenge. While pre-trained text-to-image models are trained on large-scale datasets to follow diverse text instructions, they struggle to generate accurate interactions, likely due to the scarcity of training data for uncommon object interactions. This paper introduces InterActing, an interaction-focused dataset with 1000 fine-grained prompts covering three key scenarios: (1) functional and action-based interactions, (2) compositional spatial relationships, and (3) multi-subject interactions. To address interaction generation challenges, we propose a decomposition-augmented refinement procedure. Our approach, DetailScribe, built on Stable Diffusion 3.5, leverages LLMs to decompose interactions into finer-grained concepts, uses a VLM to critique generated images, and applies targeted interventions within the diffusion process in refinement. Automatic and human evaluations show significantly improved image quality, demonstrating the potential of enhanced inference strategies. Our dataset and code are available at https://concepts-ai.com/p/detailscribe/ to facilitate future exploration of interaction-rich image generation.
Authors: Dayu Yang, Antoine Simoulin, Xin Qian, Xiaoyi Liu, Yuwei Cao, Zhaopu Teng, Grey Yang
Abstract: High-quality code documentation is crucial for software development especially in the era of AI. However, generating it automatically using Large Language Models (LLMs) remains challenging, as existing approaches often produce incomplete, unhelpful, or factually incorrect outputs. We introduce DocAgent, a novel multi-agent collaborative system using topological code processing for incremental context building. Specialized agents (Reader, Searcher, Writer, Verifier, Orchestrator) then collaboratively generate documentation. We also propose a multi-faceted evaluation framework assessing Completeness, Helpfulness, and Truthfulness. Comprehensive experiments show DocAgent significantly outperforms baselines consistently. Our ablation study confirms the vital role of the topological processing order. DocAgent offers a robust approach for reliable code documentation generation in complex and proprietary repositories.
Authors: Sonia Joseph, Praneet Suresh, Ethan Goldfarb, Lorenz Hufe, Yossi Gandelsman, Robert Graham, Danilo Bzdok, Wojciech Samek, Blake Aaron Richards
Abstract: While vision models are highly capable, their internal mechanisms remain poorly understood -- a challenge which sparse autoencoders (SAEs) have helped address in language, but which remains underexplored in vision. We address this gap by training SAEs on CLIP's vision transformer and uncover key differences between vision and language processing, including distinct sparsity patterns for SAEs trained across layers and token types. We then provide the first systematic analysis on the steerability of CLIP's vision transformer by introducing metrics to quantify how precisely SAE features can be steered to affect the model's output. We find that 10-15\% of neurons and features are steerable, with SAEs providing thousands more steerable features than the base model. Through targeted suppression of SAE features, we then demonstrate improved performance on three vision disentanglement tasks (CelebA, Waterbirds, and typographic attacks), finding optimal disentanglement in middle model layers, and achieving state-of-the-art performance on defense against typographic attacks.
Authors: Dingcheng Luo, Thomas O'Leary-Roseberry, Peng Chen, Omar Ghattas
Abstract: We study the derivative-informed learning of nonlinear operators between infinite-dimensional separable Hilbert spaces by neural networks. Such operators can arise from the solution of partial differential equations (PDEs), and are used in many simulation-based outer-loop tasks in science and engineering, such as PDE-constrained optimization, Bayesian inverse problems, and optimal experimental design. In these settings, the neural network approximations can be used as surrogate models to accelerate the solution of the outer-loop tasks. However, since outer-loop tasks in infinite dimensions often require knowledge of the underlying geometry, the approximation accuracy of the operator's derivatives can also significantly impact the performance of the surrogate model. Motivated by this, we analyze the approximation errors of neural operators in Sobolev norms over infinite-dimensional Gaussian input measures. We focus on the reduced basis neural operator (RBNO), which uses linear encoders and decoders defined on dominant input/output subspaces spanned by reduced sets of orthonormal bases. To this end, we study two methods for generating the bases; principal component analysis (PCA) and derivative-informed subspaces (DIS), which use the dominant eigenvectors of the covariance of the data or the derivatives as the reduced bases, respectively. We then derive bounds for errors arising from both the dimension reduction and the latent neural network approximation, including the sampling errors associated with the empirical estimation of the PCA/DIS. Our analysis is validated on numerical experiments with elliptic PDEs, where our results show that bases informed by the map (i.e., DIS or output PCA) yield accurate reconstructions and generalization errors for both the operator and its derivatives, while input PCA may underperform unless ranks and training sample sizes are sufficiently large.
Authors: Kun Fang, Qinghua Tao, Yingwen Wu, Tao Li, Xiaolin Huang, Jie Yang
Abstract: Randomized Smoothing (RS) is a promising technique for certified robustness, and recently in RS the ensemble of multiple Deep Neural Networks (DNNs) has shown state-of-the-art performances due to its variance reduction effect over Gaussian noises. However, such an ensemble brings heavy computation burdens in both training and certification, and yet under-exploits individual DNNs and their mutual effects, as the communication between these classifiers is commonly ignored in optimization. In this work, we consider a novel ensemble-based training way for a single DNN with multiple augmented heads, named as SmOothed Multi-head Ensemble (SOME). In SOME, similar to the pursuit of variance reduction via ensemble, an ensemble of multiple heads imposed with a cosine constraint inside a single DNN is employed with much cheaper training and certification computation overloads in RS. In such network structure, an associated training strategy is designed by introducing a circular communication flow among those augmented heads. That is, each head teaches its neighbor with the self-paced learning strategy using smoothed losses, which are specifically designed in relation to certified robustness. The deployed multi-head structure and the circular-teaching scheme in SOME jointly contribute to the diversities among multiple heads and benefit their ensemble, leading to a competitively stronger certifiably-robust RS-based defense than ensembling multiple DNNs (effectiveness) at the cost of much less computational expenses (efficiency), verified by extensive experiments and discussions.
Authors: Ziteng Sun, Uri Mendlovic, Yaniv Leviathan, Asaf Aharoni, Jae Hun Ro, Ahmad Beirami, Ananda Theertha Suresh
Abstract: Speculative decoding is an effective method for lossless acceleration of large language models during inference. It uses a fast model to draft a block of tokens which are then verified in parallel by the target model, and provides a guarantee that the output is distributed identically to a sample from the target model. In prior works, draft verification is performed independently token-by-token. Surprisingly, we show that this approach is not optimal. We propose Block Verification, a simple draft verification algorithm that verifies the entire block jointly and provides additional wall-clock speedup. We prove that the proposed mechanism is optimal in the expected number of tokens produced each iteration and specifically is never worse than the standard token-level verification. Empirically, block verification provides modest but consistent wall-clock speedups over the standard token verification algorithm of 5%-8% in a range of tasks and datasets. Given that block verification does not increase code complexity, maintains the strong lossless guarantee of the standard speculative decoding verification algorithm, cannot deteriorate performance, and, in fact, consistently improves it, it can be used as a good default in speculative decoding implementations.
Authors: Yifan Yang, Ali Payani, Parinaz Naghizadeh
Abstract: Generalization error bounds from learning theory provide statistical guarantees on how well an algorithm will perform on previously unseen data. In this paper, we characterize the impacts of data non-IIDness due to censored feedback (a.k.a. selective labeling bias) on such bounds. Censored feedback is ubiquitous in many real-world online selection and classification tasks (e.g., hiring, lending, recommendation systems) where the true label of a data point is only revealed if a favorable decision is made (e.g., accepting a candidate, approving a loan, displaying an ad), and remains unknown otherwise. We first derive an extension of the well-known Dvoretzky-Kiefer-Wolfowitz (DKW) inequality, which characterizes the gap between empirical and theoretical data distribution CDFs learned from IID data, to problems with non-IID data due to censored feedback. We then use this CDF error bound to provide a bound on the generalization error guarantees of a classifier trained on such non-IID data. We show that existing generalization error bounds (which do not account for censored feedback) fail to correctly capture the model's generalization guarantees, verifying the need for our bounds. We further analyze the effectiveness of (pure and bounded) exploration techniques, proposed by recent literature as a way to alleviate censored feedback, on improving our error bounds. Together, our findings illustrate how a decision maker should account for the trade-off between strengthening the generalization guarantees of an algorithm and the costs incurred in data collection when future data availability is limited by censored feedback.
Authors: Roumen Nikolaev Popov
Abstract: We propose an analytical solution for approximating the gradient of the Evidence Lower Bound (ELBO) in variational inference problems where the statistical model is a Bayesian network consisting of observations drawn from a mixture of a Gaussian distribution embedded in unrelated clutter, known as the clutter problem. The method employs the reparameterization trick to move the gradient operator inside the expectation and relies on the assumption that, because the likelihood factorizes over the observed data, the variational distribution is generally more compactly supported than the Gaussian distribution in the likelihood factors. This allows efficient local approximation of the individual likelihood factors, which leads to an analytical solution for the integral defining the gradient expectation. We integrate the proposed gradient approximation as the expectation step in an EM (Expectation Maximization) algorithm for maximizing ELBO and test against classical deterministic approaches in Bayesian inference, such as the Laplace approximation, Expectation Propagation and Mean-Field Variational Inference. The proposed method demonstrates good accuracy and rate of convergence together with linear computational complexity.
Authors: Haiwen Guan, Troy Arcomano, Ashesh Chattopadhyay, Romit Maulik
Abstract: We present a lightweight, easy-to-train, low-resolution, fully data-driven climate emulator, LUCIE, that can be trained on as low as $2$ years of $6$-hourly ERA5 data. Unlike most state-of-the-art AI weather models, LUCIE remains stable and physically consistent for $100$ years of autoregressive simulation with $100$ ensemble members. Long-term mean climatology from LUCIE's simulation of temperature, wind, precipitation, and humidity matches that of ERA5 data, along with the variability. We further demonstrate how well extreme weather events and their return periods can be estimated from a large ensemble of long-term simulations. We further discuss an improved training strategy with a hard-constrained first-order integrator to suppress autoregressive error growth, a novel spectral regularization strategy to better capture fine-scale dynamics, and finally an optimization algorithm that enables data-limited (as low as $2$ years of $6$-hourly data) training of the emulator without losing stability and physical consistency. Finally, we provide a scaling experiment to compare the long-term bias of LUCIE with respect to the number of training samples. Importantly, LUCIE is an easy to use model that can be trained in just $2.4$h on a single A-100 GPU, allowing for multiple experiments that can explore important scientific questions that could be answered with large ensembles of long-term simulations, e.g., the impact of different variables on the simulation, dynamic response to external forcing, and estimation of extreme weather events, amongst others.
Authors: Xinhe Wang, Pingbang Hu, Junwei Deng, Jiaqi W. Ma
Abstract: Data attribution aims to quantify the contribution of individual training data points to the outputs of an AI model, which has been used to measure the value of training data and compensate data providers. Given the impact on financial decisions and compensation mechanisms, a critical question arises concerning the adversarial robustness of data attribution methods. However, there has been little to no systematic research addressing this issue. In this work, we aim to bridge this gap by detailing a threat model with clear assumptions about the adversary's goal and capabilities and proposing principled adversarial attack methods on data attribution. We present two methods, Shadow Attack and Outlier Attack, which generate manipulated datasets to inflate the compensation adversarially. The Shadow Attack leverages knowledge about the data distribution in the AI applications, and derives adversarial perturbations through "shadow training", a technique commonly used in membership inference attacks. In contrast, the Outlier Attack does not assume any knowledge about the data distribution and relies solely on black-box queries to the target model's predictions. It exploits an inductive bias present in many data attribution methods - outlier data points are more likely to be influential - and employs adversarial examples to generate manipulated datasets. Empirically, in image classification and text generation tasks, the Shadow Attack can inflate the data-attribution-based compensation by at least 200%, while the Outlier Attack achieves compensation inflation ranging from 185% to as much as 643%. Our implementation is ready at https://github.com/TRAIS-Lab/adversarial-attack-data-attribution.
URLs: https://github.com/TRAIS-Lab/adversarial-attack-data-attribution.
Authors: Fabian Akkerman, Nils Knofius, Matthieu van der Heijden, Martijn Mes
Abstract: This paper investigates dual sourcing problems with supply mode dependent failure rates, particularly relevant in managing spare parts for downtime-critical assets. To enhance resilience, businesses increasingly adopt dual sourcing strategies using both conventional and additive manufacturing techniques. This paper explores how these strategies can optimise sourcing by addressing variations in part properties and failure rates. A significant challenge is the distinct failure characteristics of parts produced by these methods, which influence future demand. To tackle this, we propose a new iterative heuristic and several reinforcement learning techniques combined with an endogenous parameterised learning (EPL) approach. This EPL approach - compatible with any learning method - allows a single policy to handle various input parameters for multiple items. In a stylised setting, our best policy achieves an average optimality gap of 0.4%. In a case study within the energy sector, our policies outperform the baseline in 91.1% of instances, yielding average cost savings up to 22.6%.
Authors: Aapo Hyv\"arinen
Abstract: The Langevin algorithm is a classic method for sampling from a given pdf in a real space. In its basic version, it only requires knowledge of the gradient of the log-density, also called the score function. However, in deep learning, it is often easier to learn the so-called "noisy-data score function", i.e. the gradient of the log-density of noisy data, more precisely when Gaussian noise is added to the data. Such an estimate is biased and complicates the use of the Langevin method. Here, we propose a noise-corrected version of the Langevin algorithm, where the bias due to noisy data is removed, at least regarding first-order terms. Unlike diffusion models, our algorithm needs to know the noisy score function for one single noise level only. We further propose a simple special case which has an interesting intuitive interpretation of iteratively adding noise the data and then attempting to remove half of that noise.
Authors: Kangkang Lu, Yanhua Yu, Zhiyong Huang, Yunshan Ma, Xiao Wang, Meiyu Liang, Yuling Wang, Yimeng Ren, Tat-Seng Chua
Abstract: Graph neural networks (GNNs) have demonstrated excellent performance in semi-supervised node classification tasks. Despite this, two primary challenges persist: heterogeneity and heterophily. Each of these two challenges can significantly hinder the performance of GNNs. Heterogeneity refers to a graph with multiple types of nodes or edges, while heterophily refers to the fact that connected nodes are more likely to have dissimilar attributes or labels. Although there have been few works studying heterogeneous heterophilic graphs, they either only consider the heterophily of specific meta-paths and lack expressiveness, or have high expressiveness but fail to exploit high-order neighbors. In this paper, we propose a Heterogeneous Heterophilic Spectral Graph Neural Network (H2SGNN), which employs two modules: local independent filtering and global hybrid filtering. Local independent filtering adaptively learns node representations under different homophily, while global hybrid filtering exploits high-order neighbors to learn more possible meta-paths. Extensive experiments are conducted on four datasets to validate the effectiveness of the proposed H2SGNN, which achieves superior performance with fewer parameters and memory consumption. The code is available at the GitHub repo: https://github.com/Lukangkang123/H2SGNN/.
Authors: Nima Akbarzadeh, Yossiri Adulyasak, Erick Delage
Abstract: In restless multi-arm bandits, a central agent is tasked with optimally distributing limited resources across several bandits (arms), with each arm being a Markov decision process. In this work, we generalize the traditional restless multi-arm bandit problem with a risk-neutral objective by incorporating risk-awareness. We establish indexability conditions for the case of a risk-aware objective and provide a solution based on Whittle index. In addition, we address the learning problem when the true transition probabilities are unknown by proposing a Thompson sampling approach and show that it achieves bounded regret that scales sublinearly with the number of episodes and quadratically with the number of arms. The efficacy of our method in reducing risk exposure in restless multi-arm bandits is illustrated through a set of numerical experiments in the contexts of machine replacement and patient scheduling applications under both planning and learning setups.
Authors: Lovis Kwasi Armah, Igor Melnykov
Abstract: Effectively applying the K-means algorithm to clustering tasks with incomplete features remains an important research area due to its impact on real-world applications. Recent work has shown that unifying K-means clustering and imputation into one single objective function and solving the resultant optimization yield superior results compared to handling imputation and clustering separately. In this work, we extend this approach by developing a unified K-means algorithm that incorporates Mahalanobis distances, instead of the traditional Euclidean distances, which previous research has shown to perform better for clusters with elliptical shapes. We conducted extensive experiments on synthetic datasets containing up to ten elliptical clusters, as well as the IRIS dataset. Using the Adjusted Rand Index (ARI) and Normalized Mutual Information (NMI), we demonstrate that our algorithm consistently outperforms both standalone imputation followed by K-means (using either Mahalanobis or Euclidean distance) and K-Means with Incomplete Data, the recent K-means algorithms that integrate imputation and clustering for handling incomplete data. These results hold across both the IRIS dataset and randomly generated data with elliptical clusters.
Authors: Junyeong Park, Junmo Cho, Sungjin Ahn
Abstract: Significant advances have been made in developing general-purpose embodied AI in environments like Minecraft through the adoption of LLM-augmented hierarchical approaches. While these approaches, which combine high-level planners with low-level controllers, show promise, low-level controllers frequently become performance bottlenecks due to repeated failures. In this paper, we argue that the primary cause of failure in many low-level controllers is the absence of an episodic memory system. To address this, we introduce MrSteve (Memory Recall Steve), a novel low-level controller equipped with Place Event Memory (PEM), a form of episodic memory that captures what, where, and when information from episodes. This directly addresses the main limitation of the popular low-level controller, Steve-1. Unlike previous models that rely on short-term memory, PEM organizes spatial and event-based data, enabling efficient recall and navigation in long-horizon tasks. Additionally, we propose an Exploration Strategy and a Memory-Augmented Task Solving Framework, allowing agents to alternate between exploration and task-solving based on recalled events. Our approach significantly improves task-solving and exploration efficiency compared to existing methods. We will release our code and demos on the project page: https://sites.google.com/view/mr-steve.
Authors: Youngjoon Lee, Jinu Gong, Joonhyuk Kang
Abstract: Given sufficient data from multiple edge devices, federated learning (FL) enables training a shared model without transmitting private data to a central server. However, FL is generally vulnerable to Byzantine attacks from compromised edge devices, which can significantly degrade the model performance. In this paper, we propose a intuitive plugin that can be integrated into existing FL techniques to achieve Byzantine-Resilience. Key idea is to generate virtual data samples and evaluate model consistency scores across local updates to effectively filter out compromised edge devices. By utilizing this scoring mechanism before the aggregation phase, the proposed plugin enables existing FL techniques to become robust against Byzantine attacks while maintaining their original benefits. Numerical results on medical image classification task validate that plugging the proposed approach into representative FL algorithms, effectively achieves Byzantine resilience. Furthermore, the proposed plugin maintains the original convergence properties of the base FL algorithms when no Byzantine attacks are present.
Authors: Zeel B Patel, Rishabh Mondal, Shataxi Dubey, Suraj Jaiswal, Sarath Guttikunda, Nipun Batra
Abstract: Air pollution kills 7 million people annually. The brick kiln sector significantly contributes to economic development but also accounts for 8-14\% of air pollution in India. Policymakers have implemented compliance measures to regulate brick kilns. Emission inventories are critical for air quality modeling and source apportionment studies. However, the largely unorganized nature of the brick kiln sector necessitates labor-intensive survey efforts for monitoring. Recent efforts by air quality researchers have relied on manual annotation of brick kilns using satellite imagery to build emission inventories, but this approach lacks scalability. Machine-learning-based object detection methods have shown promise for detecting brick kilns; however, previous studies often rely on costly high-resolution imagery and fail to integrate with governmental policies. In this work, we developed a scalable machine-learning pipeline that detected and classified 30638 brick kilns across five states in the Indo-Gangetic Plain using free, moderate-resolution satellite imagery from Planet Labs. Our detections have a high correlation with on-ground surveys. We performed automated compliance analysis based on government policies. In the Delhi airshed, stricter policy enforcement has led to the adoption of efficient brick kiln technologies. This study highlights the need for inclusive policies that balance environmental sustainability with the livelihoods of workers.
Authors: Jari Peeperkorn, Simon De Vos
Abstract: Predictive process monitoring focuses on forecasting future states of ongoing process executions, such as predicting the outcome of a particular case. In recent years, the application of machine learning models in this domain has garnered significant scientific attention. When using historical execution data, which may contain biases or exhibit unfair behavior, these biases may be encoded into the trained models. Consequently, when such models are deployed to make decisions or guide interventions for new cases, they risk perpetuating this unwanted behavior. This work addresses group fairness in predictive process monitoring by investigating independence, i.e. ensuring predictions are unaffected by sensitive group membership. We explore independence through metrics for demographic parity such as $\Delta$DP, as well as recently introduced, threshold-independent distribution-based alternatives. Additionally, we propose a composite loss function existing of binary cross-entropy and a distribution-based loss (Wasserstein) to train models that balance predictive performance and fairness, and allow for customizable trade-offs. The effectiveness of both the fairness metrics and the composite loss functions is validated through a controlled experimental setup.
Authors: Sepideh Maleki, Jan-Christian Huetter, Kangway V. Chuang, David Richmond, Gabriele Scalia, Tommaso Biancalani
Abstract: Predicting transcriptional responses to novel drugs provides a unique opportunity to accelerate biomedical research and advance drug discovery efforts. However, the inherent complexity and high dimensionality of cellular responses, combined with the extremely limited available experimental data, makes the task challenging. In this study, we leverage single-cell foundation models (FMs) pre-trained on tens of millions of single cells, encompassing multiple cell types, states, and disease annotations, to address molecular perturbation prediction. We introduce a drug-conditional adapter that allows efficient fine-tuning by training less than 1% of the original foundation model, thus enabling molecular conditioning while preserving the rich biological representation learned during pre-training. The proposed strategy allows not only the prediction of cellular responses to novel drugs, but also the zero-shot generalization to unseen cell lines. We establish a robust evaluation framework to assess model performance across different generalization tasks, demonstrating state-of-the-art results across all settings, with significant improvements in the few-shot and zero-shot generalization to new cell lines compared to existing baselines.
Authors: Anthony Kobanda, R\'emy Portelas, Odalric-Ambrym Maillard, Ludovic Denoyer
Abstract: We consider a Continual Reinforcement Learning setup, where a learning agent must continuously adapt to new tasks while retaining previously acquired skill sets, with a focus on the challenge of avoiding forgetting past gathered knowledge and ensuring scalability with the growing number of tasks. Such issues prevail in autonomous robotics and video game simulations, notably for navigation tasks prone to topological or kinematic changes. To address these issues, we introduce HiSPO, a novel hierarchical framework designed specifically for continual learning in navigation settings from offline data. Our method leverages distinct policy subspaces of neural networks to enable flexible and efficient adaptation to new tasks while preserving existing knowledge. We demonstrate, through a careful experimental study, the effectiveness of our method in both classical MuJoCo maze environments and complex video game-like navigation simulations, showcasing competitive performances and satisfying adaptability with respect to classical continual learning metrics, in particular regarding the memory usage and efficiency.
Authors: Zijie Zhou, Zhaoqi Lu, Xuekai Wei, Rongqin Chen, Shenghui Zhang, Pak Lon Ip, Leong Hou U
Abstract: Graph Neural Networks (GNNs) are widely used in graph data mining tasks. Traditional GNNs follow a message passing scheme that can effectively utilize local and structural information. However, the phenomena of over-smoothing and over-squashing limit the receptive field in message passing processes. Graph Transformers were introduced to address these issues, achieving a global receptive field but suffering from the noise of irrelevant nodes and loss of structural information. Therefore, drawing inspiration from fine-grained token-based representation learning in Natural Language Processing (NLP), we propose the Structure-aware Multi-token Graph Transformer (Tokenphormer), which generates multiple tokens to effectively capture local and structural information and explore global information at different levels of granularity. Specifically, we first introduce the walk-token generated by mixed walks consisting of four walk types to explore the graph and capture structure and contextual information flexibly. To ensure local and global information coverage, we also introduce the SGPM-token (obtained through the Self-supervised Graph Pre-train Model, SGPM) and the hop-token, extending the length and density limit of the walk-token, respectively. Finally, these expressive tokens are fed into the Transformer model to learn node representations collaboratively. Experimental results demonstrate that the capability of the proposed Tokenphormer can achieve state-of-the-art performance on node classification tasks.
Authors: Yi-Ping Chen, Vispi Karkaria, Ying-Kuan Tsai, Faith Rolark, Daniel Quispe, Robert X. Gao, Jian Cao, Wei Chen
Abstract: Digital Twin -- a virtual replica of a physical system enabling real-time monitoring, model updating, prediction, and decision-making -- combined with recent advances in machine learning, offers new opportunities for proactive control strategies in autonomous manufacturing. However, achieving real-time decision-making with Digital Twins requires efficient optimization driven by accurate predictions of highly nonlinear manufacturing systems. This paper presents a simultaneous multi-step Model Predictive Control (MPC) framework for real-time decision-making, using a multivariate deep neural network, named Time-Series Dense Encoder (TiDE), as the surrogate model. Unlike conventional MPC models which only provide one-step ahead prediction, TiDE is capable of predicting future states within the prediction horizon in one shot (multi-step), significantly accelerating the MPC. Using Directed Energy Deposition (DED) additive manufacturing as a case study, we demonstrate the effectiveness of the proposed MPC in achieving melt pool temperature tracking to ensure part quality, while reducing porosity defects by regulating laser power to maintain melt pool depth constraints. In this work, we first show that TiDE is capable of accurately predicting melt pool temperature and depth. Second, we demonstrate that the proposed MPC achieves precise temperature tracking while satisfying melt pool depth constraints within a targeted dilution range (10\%-30\%), reducing potential porosity defects. Compared to PID controller, the MPC results in smoother and less fluctuating laser power profiles with competitive or superior melt pool temperature control performance. This demonstrates the MPC's proactive control capabilities, leveraging time-series prediction and real-time optimization, positioning it as a powerful tool for future Digital Twin applications and real-time process optimization in manufacturing.
Authors: James Wang, Bruce D. Lee, Ingvar Ziemann, Nikolai Matni
Abstract: We address the problem of learning to control an unknown nonlinear dynamical system through sequential interactions. Motivated by high-stakes applications in which mistakes can be catastrophic, such as robotics and healthcare, we study situations where it is possible for fast sequential learning to occur. Fast sequential learning is characterized by the ability of the learning agent to incur logarithmic regret relative to a fully-informed baseline. We demonstrate that fast sequential learning is achievable in a diverse class of continuous control problems where the system dynamics depend smoothly on unknown parameters, provided the optimal control policy is persistently exciting. Additionally, we derive a regret bound which grows with the square root of the number of interactions for cases where the optimal policy is not persistently exciting. Our results provide the first regret bounds for controlling nonlinear dynamical systems depending nonlinearly on unknown parameters. We validate the trends our theory predicts in simulation on a simple dynamical system.
Authors: Krzysztof Kacprzyk, Mihaela van der Schaar
Abstract: Data-driven modeling of dynamical systems is a crucial area of machine learning. In many scenarios, a thorough understanding of the model's behavior becomes essential for practical applications. For instance, understanding the behavior of a pharmacokinetic model, constructed as part of drug development, may allow us to both verify its biological plausibility (e.g., the drug concentration curve is non-negative and decays to zero) and to design dosing guidelines. Discovery of closed-form ordinary differential equations (ODEs) can be employed to obtain such insights by finding a compact mathematical equation and then analyzing it (a two-step approach). However, its widespread use is currently hindered because the analysis process may be time-consuming, requiring substantial mathematical expertise, or even impossible if the equation is too complex. Moreover, if the found equation's behavior does not satisfy the requirements, editing it or influencing the discovery algorithms to rectify it is challenging as the link between the symbolic form of an ODE and its behavior can be elusive. This paper proposes a conceptual shift to modeling low-dimensional dynamical systems by departing from the traditional two-step modeling process. Instead of first discovering a closed-form equation and then analyzing it, our approach, direct semantic modeling, predicts the semantic representation of the dynamical system (i.e., description of its behavior) directly from data, bypassing the need for complex post-hoc analysis. This direct approach also allows the incorporation of intuitive inductive biases into the optimization algorithm and editing the model's behavior directly, ensuring that the model meets the desired specifications. Our approach not only simplifies the modeling pipeline but also enhances the transparency and flexibility of the resulting models compared to traditional closed-form ODEs.
Authors: Siyuan Mu, Sen Lin
Abstract: Artificial intelligence (AI) has achieved astonishing successes in many domains, especially with the recent breakthroughs in the development of foundational large models. These large models, leveraging their extensive training data, provide versatile solutions for a wide range of downstream tasks. However, as modern datasets become increasingly diverse and complex, the development of large AI models faces two major challenges: (1) the enormous consumption of computational resources and deployment difficulties, and (2) the difficulty in fitting heterogeneous and complex data, which limits the usability of the models. Mixture of Experts (MoE) models has recently attracted much attention in addressing these challenges, by dynamically selecting and activating the most relevant sub-models to process input data. It has been shown that MoEs can significantly improve model performance and efficiency with fewer resources, particularly excelling in handling large-scale, multimodal data. Given the tremendous potential MoE has demonstrated across various domains, it is urgent to provide a comprehensive summary of recent advancements of MoEs in many important fields. Existing surveys on MoE have their limitations, e.g., being outdated or lacking discussion on certain key areas, and we aim to address these gaps. In this paper, we first introduce the basic design of MoE, including gating functions, expert networks, routing mechanisms, training strategies, and system design. We then explore the algorithm design of MoE in important machine learning paradigms such as continual learning, meta-learning, multi-task learning, and reinforcement learning. Additionally, we summarize theoretical studies aimed at understanding MoE and review its applications in computer vision and natural language processing. Finally, we discuss promising future research directions.
Authors: Romain Mussard, Fannia Pacheco, Maxime Berar, Gilles Gasso, Paul Honeine
Abstract: Universal Domain Adaptation (UniDA) aims to transfer knowledge from a labeled source domain to an unlabeled target domain, even when their classes are not fully shared. Few dedicated UniDA methods exist for Time Series (TS), which remains a challenging case. In general, UniDA approaches align common class samples and detect unknown target samples from emerging classes. Such detection often results from thresholding a discriminability metric. The threshold value is typically either a fine-tuned hyperparameter or a fixed value, which limits the ability of the model to adapt to new data. Furthermore, discriminability metrics exhibit overconfidence for unknown samples, leading to misclassifications. This paper introduces UniJDOT, an optimal-transport-based method that accounts for the unknown target samples in the transport cost. Our method also proposes a joint decision space to improve the discriminability of the detection module. In addition, we use an auto-thresholding algorithm to reduce the dependence on fixed or fine-tuned thresholds. Finally, we rely on a Fourier transform-based layer inspired by the Fourier Neural Operator for better TS representation. Experiments on TS benchmarks demonstrate the discriminability, robustness, and state-of-the-art performance of UniJDOT.
Authors: Antonio-Gabriel Chac\'on Menke (Shibaura Institute of Technology, Kempten University of Applied Sciences), Phan Xuan Tan (Shibaura Institute of Technology)
Abstract: Recent incidents highlight safety risks in Large Language Models (LLMs), motivating research into alignment methods like Constitutional AI (CAI). This paper explores CAI's self-critique mechanism on small, uncensored 7-9B parameter models: DeepSeek-R1-8B, Gemma-2-9B, Llama 3.1-8B, and Qwen2.5-7B. We show that while Llama-based models exhibited significant harm reduction through self-critique, other architectures demonstrated less improvement in harm detection after abliteration. These results suggest CAI's effectiveness may vary depending on model architecture and reasoning capabilities.
Authors: Chang Chen, Hany Hamed, Doojin Baek, Taegu Kang, Yoshua Bengio, Sungjin Ahn
Abstract: This paper tackles a novel problem, extendable long-horizon planning-enabling agents to plan trajectories longer than those in training data without compounding errors. To tackle this, we propose the Hierarchical Multiscale Diffuser (HM-Diffuser) and Progressive Trajectory Extension (PTE), an augmentation method that iteratively generates longer trajectories by stitching shorter ones. HM-Diffuser trains on these extended trajectories using a hierarchical structure, efficiently handling tasks across multiple temporal scales. Additionally, we introduce Adaptive Plan Pondering and the Recursive HM-Diffuser, which consolidate hierarchical layers into a single model to process temporal scales recursively. Experimental results demonstrate the effectiveness of our approach, advancing diffusion-based planners for scalable long-horizon planning.
Authors: Jinghui Yuan, Fangyuan Xie, Feiping Nie, Xuelong Li
Abstract: The indicator matrix plays an important role in machine learning, but optimizing it is an NP-hard problem. We propose a new relaxation of the indicator matrix and prove that this relaxation forms a manifold, which we call the Relaxed Indicator Matrix Manifold (RIM manifold). Based on Riemannian geometry, we develop a Riemannian toolbox for optimization on the RIM manifold. Specifically, we provide several methods of Retraction, including a fast Retraction method to obtain geodesics. We point out that the RIM manifold is a generalization of the double stochastic manifold, and it is much faster than existing methods on the double stochastic manifold, which has a complexity of \( \mathcal{O}(n^3) \), while RIM manifold optimization is \( \mathcal{O}(n) \) and often yields better results. We conducted extensive experiments, including image denoising, with millions of variables to support our conclusion, and applied the RIM manifold to Ratio Cut, we provide a rigorous convergence proof and achieve clustering results that outperform the state-of-the-art methods. Our Code in \href{https://github.com/Yuan-Jinghui/Riemannian-Optimization-on-Relaxed-Indicator-Matrix-Manifold}{here}.
URLs: https://github.com/Yuan-Jinghui/Riemannian-Optimization-on-Relaxed-Indicator-Matrix-Manifold
Authors: Bingxu Wang, Yapeng Wang, Kunzhi Cai, Yuqi Zhang, Zeyi Zhou, Yachong Guo, Wei Wang, Qing Zhou
Abstract: Postoperative delirium (POD), a severe neuropsychiatric complication affecting nearly 50% of high-risk surgical patients, is defined as an acute disorder of attention and cognition, It remains significantly underdiagnosed in the intensive care units (ICUs) due to subjective monitoring methods. Early and accurate diagnosis of POD is critical and achievable. Here, we propose a POD prediction framework comprising a Transformer representation model followed by traditional machine learning algorithms. Our approaches utilizes multi-modal physiological data, including amplitude-integrated electroencephalography (aEEG), vital signs, electrocardiographic monitor data as well as hemodynamic parameters. We curated the first multi-modal POD dataset encompassing two patient types and evaluated the various Transformer architectures for representation learning. Empirical results indicate a consistent improvements of sensitivity and Youden index in patient TYPE I using Transformer representations, particularly our fusion adaptation of Pathformer. By enabling effective delirium diagnosis from postoperative day 1 to 3, our extensive experimental findings emphasize the potential of multi-modal physiological data and highlight the necessity of representation learning via multi-modal Transformer architecture in clinical diagnosis.
Authors: Leonardo Kanashiro Felizardo, Edoardo Fadda, Paolo Brandimarte, Emilio Del-Moral-Hernandez, Mari\'a Cristina Vasconcelos Nascimento
Abstract: This paper presents Post-Decision Proximal Policy Optimization (PDPPO), a novel variation of the leading deep reinforcement learning method, Proximal Policy Optimization (PPO). The PDPPO state transition process is divided into two steps: a deterministic step resulting in the post-decision state and a stochastic step leading to the next state. Our approach incorporates post-decision states and dual critics to reduce the problem's dimensionality and enhance the accuracy of value function estimation. Lot-sizing is a mixed integer programming problem for which we exemplify such dynamics. The objective of lot-sizing is to optimize production, delivery fulfillment, and inventory levels in uncertain demand and cost parameters. This paper evaluates the performance of PDPPO across various environments and configurations. Notably, PDPPO with a dual critic architecture achieves nearly double the maximum reward of vanilla PPO in specific scenarios, requiring fewer episode iterations and demonstrating faster and more consistent learning across different initializations. On average, PDPPO outperforms PPO in environments with a stochastic component in the state transition. These results support the benefits of using a post-decision state. Integrating this post-decision state in the value function approximation leads to more informed and efficient learning in high-dimensional and stochastic environments.
Authors: Hao Nan Sheng, Zhi-yong Wang, Mingrui Yang, Hing Cheung So
Abstract: As large language models continue to grow in size, parameter-efficient fine-tuning (PEFT) has become increasingly crucial. While low-rank adaptation (LoRA) offers a solution through low-rank updates, its static rank allocation may yield suboptimal results. Adaptive low-rank adaptation (AdaLoRA) improves this with dynamic allocation but remains sensitive to initial and target rank configurations. We introduce AROMA, a framework that automatically constructs layer-specific updates by iteratively building up rank-one components with very few trainable parameters that gradually diminish to zero. Unlike existing methods that employ rank reduction mechanisms, AROMA introduces a dual-loop architecture for rank growth. The inner loop extracts information from each rank-one subspace, while the outer loop determines the number of rank-one subspaces, i.e., the optimal rank. We reset optimizer states to maintain subspace independence. AROMA significantly reduces parameters compared to LoRA and AdaLoRA while achieving superior performance on natural language understanding and commonsense reasoning tasks, offering new insights into adaptive PEFT. The code is available at \href{https://github.com/ShuDun23/AROMA}{AROMA}.
Authors: Ian Groves, Andrew Campbell, James Fernandes, Diego Ram\'irez Rodr\'iguez, Paul Murray, Massimiliano Vasile, Victoria Nockles
Abstract: Foundation Models, pre-trained on large unlabelled datasets before task-specific fine-tuning, are increasingly being applied to specialised domains. Recent examples include ClimaX for climate and Clay for satellite Earth observation, but a Foundation Model for Space Object Behavioural Analysis has not yet been developed. As orbital populations grow, automated methods for characterising space object behaviour are crucial for space safety. We present a Space Safety and Sustainability Foundation Model focusing on space object behavioural analysis using light curves (LCs). We implemented a Perceiver-Variational Autoencoder (VAE) architecture, pre-trained with self-supervised reconstruction and masked reconstruction on 227,000 LCs from the MMT-9 observatory. The VAE enables anomaly detection, motion prediction, and LC generation. We fine-tuned the model for anomaly detection & motion prediction using two independent LC simulators (CASSANDRA and GRIAL respectively), using CAD models of boxwing, Sentinel-3, SMOS, and Starlink platforms. Our pre-trained model achieved a reconstruction error of 0.01%, identifying potentially anomalous light curves through reconstruction difficulty. After fine-tuning, the model scored 88% and 82% accuracy, with 0.90 and 0.95 ROC AUC scores respectively in both anomaly detection and motion mode prediction (sun-pointing, spin, etc.). Analysis of high-confidence anomaly predictions on real data revealed distinct patterns including characteristic object profiles and satellite glinting. Here, we demonstrate how self-supervised learning can simultaneously enable anomaly detection, motion prediction, and synthetic data generation from rich representations learned in pre-training. Our work therefore supports space safety and sustainability through automated monitoring and simulation capabilities.
Authors: Ling Team, Caizhi Tang, Chilin Fu, Chunwei Wu, Jia Guo, Jianwen Wang, Jingyu Hu, Liang Jiang, Meng Li, Peng Jiao, Pingping Liu, Shaomian Zheng, Shiwei Liang, Shuaicheng Li, Yalin Zhang, Yingting Wu, Yongkang Liu, Zhenyu Huang
Abstract: This technical report presents Ring-Lite-Distill, a lightweight reasoning model derived from our open-source Mixture-of-Experts (MoE) Large Language Models (LLMs) Ling-Lite. This study demonstrates that through meticulous high-quality data curation and ingenious training paradigms, the compact MoE model Ling-Lite can be further trained to achieve exceptional reasoning capabilities, while maintaining its parameter-efficient architecture with only 2.75 billion activated parameters, establishing an efficient lightweight reasoning architecture. In particular, in constructing this model, we have not merely focused on enhancing advanced reasoning capabilities, exemplified by high-difficulty mathematical problem solving, but rather aimed to develop a reasoning model with more comprehensive competency coverage. Our approach ensures coverage across reasoning tasks of varying difficulty levels while preserving generic capabilities, such as instruction following, tool use, and knowledge retention. We show that, Ring-Lite-Distill's reasoning ability reaches a level comparable to DeepSeek-R1-Distill-Qwen-7B, while its general capabilities significantly surpass those of DeepSeek-R1-Distill-Qwen-7B. The models are accessible at https://huggingface.co/inclusionAI
Authors: Gaspard Merten, Gilles Dejaegere, Mahmoud Sakr
Abstract: Recent research in Large Language Models (LLMs), has had a profound impact across various fields, including mobility data science. This paper explores the and experiment with different approaches to using LLMs for analyzing AIS data. We propose a set of carefully designed queries to assess the reasoning capabilities of LLMs in this kind of tasks. Further, we experiment with four different methods: (1) using LLMs as a natural language interface to a spatial database, (2) reasoning on raw data, (3) reasoning on compressed trajectories, and (4) reasoning on semantic trajectories. We investigate the strengths and weaknesses for the four methods, and discuss the findings. The goal is to provide valuable insights for both researchers and practitioners on selecting the most appropriate LLM-based method depending on their specific data analysis objectives.
Authors: Georgi Ganev, Emiliano De Cristofaro
Abstract: Generative models producing synthetic data are meant to provide a privacy-friendly approach to releasing data. However, their privacy guarantees are only considered robust when models satisfy Differential Privacy (DP). Alas, this is not a ubiquitous standard, as many leading companies (and, in fact, research papers) use ad-hoc privacy metrics based on testing the statistical similarity between synthetic and real data. In this paper, we examine the privacy metrics used in real-world synthetic data deployments and demonstrate their unreliability in several ways. First, we provide counter-examples where severe privacy violations occur even if the privacy tests pass and instantiate accurate membership and attribute inference attacks with minimal cost. We then introduce ReconSyn, a reconstruction attack that generates multiple synthetic datasets that are considered private by the metrics but actually leak information unique to individual records. We show that ReconSyn recovers 78-100% of the outliers in the train data with only black-box access to a single fitted generative model and the privacy metrics. In the process, we show that applying DP only to the model does not mitigate this attack, as using privacy metrics breaks the end-to-end DP pipeline.
Authors: Viktor Stein, Sebastian Neumayer, Nicolaj Rux, Gabriele Steidl
Abstract: Commonly used $f$-divergences of measures, e.g., the Kullback-Leibler divergence, are subject to limitations regarding the support of the involved measures. A remedy is regularizing the $f$-divergence by a squared maximum mean discrepancy (MMD) associated with a characteristic kernel $K$. We use the kernel mean embedding to show that this regularization can be rewritten as the Moreau envelope of some function on the associated reproducing kernel Hilbert space. Then, we exploit well-known results on Moreau envelopes in Hilbert spaces to analyze the MMD-regularized $f$-divergences, particularly their gradients. Subsequently, we use our findings to analyze Wasserstein gradient flows of MMD-regularized $f$-divergences. We provide proof-of-the-concept numerical examples for flows starting from empirical measures. Here, we cover $f$-divergences with infinite and finite recession constants. Lastly, we extend our results to the tight variational formulation of $f$-divergences and numerically compare the resulting flows.
Authors: Jihao Long, Xiaojun Peng, Lei Wu
Abstract: Kernel ridge regression (KRR), also known as the least-squares support vector machine, is a fundamental method for learning functions from finite samples. While most existing analyses focus on the noisy setting with constant-level label noise, we present a comprehensive study of KRR in the noiseless regime -- a critical setting in scientific computing where data are often generated via high-fidelity numerical simulations. We establish that, up to logarithmic factors, noiseless KRR achieves minimax optimal convergence rates, jointly determined by the eigenvalue decay of the associated integral operator and the target function's smoothness. These rates are derived under Sobolev-type interpolation norms, with the $L^2$ norm as a special case. Notably, we uncover two key phenomena: an extra-smoothness effect, where the KRR solution exhibits higher smoothness than typical functions in the native reproducing kernel Hilbert space (RKHS), and a saturation effect, where the KRR's adaptivity to the target function's smoothness plateaus beyond a certain level. Leveraging these insights, we also derive a novel error bound for noisy KRR that is noise-level aware and achieves minimax optimality in both noiseless and noisy regimes. As a key technical contribution, we introduce a refined notion of degrees of freedom, which we believe has broader applicability in the analysis of kernel methods. Extensive numerical experiments validate our theoretical results and provide insights beyond existing theory.
Authors: Yufan Li, Subhabrata Sen, Ben Adlam
Abstract: In the transfer learning paradigm models learn useful representations (or features) during a data-rich pretraining stage, and then use the pretrained representation to improve model performance on data-scarce downstream tasks. In this work, we explore transfer learning with the goal of optimizing downstream performance. We introduce a simple linear model that takes as input an arbitrary pretrained feature transform. We derive exact asymptotics of the downstream risk and its \textit{fine-grained} bias-variance decomposition. We then identify the pretrained representation that optimizes the asymptotic downstream bias and variance averaged over an ensemble of downstream tasks. Our theoretical and empirical analysis uncovers the surprising phenomenon that the optimal featurization is naturally sparse, even in the absence of explicit sparsity-inducing priors or penalties. Additionally, we identify a phase transition where the optimal pretrained representation shifts from hard selection to soft selection of relevant features.
Authors: Micha{\l} Derezi\'nski, Christopher Musco, Jiaming Yang
Abstract: We present a new class of preconditioned iterative methods for solving linear systems of the form $Ax = b$. Our methods are based on constructing a low-rank Nystr\"om approximation to $A$ using sparse random matrix sketching. This approximation is used to construct a preconditioner, which itself is inverted quickly using additional levels of random sketching and preconditioning. We prove that the convergence of our methods depends on a natural average condition number of $A$, which improves as the rank of the Nystr\"om approximation increases. Concretely, this allows us to obtain faster runtimes for a number of fundamental linear algebraic problems: 1. We show how to solve any $n\times n$ linear system that is well-conditioned except for $k$ outlying large singular values in $\tilde{O}(n^{2.065} + k^\omega)$ time, improving on a recent result of [Derezi\'nski, Yang, STOC 2024] for all $k \gtrsim n^{0.78}$. 2. We give the first $\tilde{O}(n^2 + {d_\lambda}^{\omega}$) time algorithm for solving a regularized linear system $(A + \lambda I)x = b$, where $A$ is positive semidefinite with effective dimension $d_\lambda=\mathrm{tr}(A(A+\lambda I)^{-1})$. This problem arises in applications like Gaussian process regression. 3. We give faster algorithms for approximating Schatten $p$-norms and other matrix norms. For example, for the Schatten 1-norm (nuclear norm), we give an algorithm that runs in $\tilde{O}(n^{2.11})$ time, improving on an $\tilde{O}(n^{2.18})$ method of [Musco et al., ITCS 2018]. All results are proven in the real RAM model of computation. Interestingly, previous state-of-the-art algorithms for most of the problems above relied on stochastic iterative methods, like stochastic coordinate and gradient descent. Our work takes a completely different approach, instead leveraging tools from matrix sketching.
Authors: Lucas Friedrich, Tiago de Souza Farias, Jonas Maziero
Abstract: Variational Quantum Algorithms (VQAs) have emerged as pivotal strategies for attaining quantum advantage in diverse scientific and technological domains, notably within Quantum Neural Networks. However, despite their potential, VQAs encounter significant obstacles, chief among them being the vanishing gradient problem, commonly referred to as barren plateaus. In this article, through meticulous analysis, we demonstrate that existing literature implicitly suggests the intrinsic influence of qudit dimensionality on barren plateaus. To instantiate these findings, we present numerical results that exemplify the impact of qudit dimensionality on barren plateaus. Therefore, despite the proposition of various error mitigation techniques, our results call for further scrutiny about their efficacy in the context of VQAs with qudits.
Authors: Daniele Bracale, Subha Maity, Moulinath Banerjee, Yuekai Sun
Abstract: In numerous predictive scenarios, the predictive model affects the sampling distribution; for example, job applicants often meticulously craft their resumes to navigate through a screening systems. Such shifts in distribution are particularly prevalent in the realm of social computing, yet, the strategies to learn these shifts from data remain remarkably limited. Inspired by a microeconomic model that adeptly characterizes agents' behavior within labor markets, we introduce a novel approach to learn the distribution shift. Our method is predicated on a reverse causal model, wherein the predictive model instigates a distribution shift exclusively through a finite set of agents' actions. Within this framework, we employ a microfoundation model for the agents' actions and develop a statistically justified methodology to learn the distribution shift map, which we demonstrate to be effective in minimizing the performative prediction risk.
Authors: Zhiwei Li, Guodong Long, Chunxu Zhang, Honglei Zhang, Jing Jiang, Chengqi Zhang
Abstract: Federated Recommendation Systems (FRSs) offer a privacy-preserving alternative to traditional centralized approaches by decentralizing data storage. However, they face persistent challenges such as data sparsity and heterogeneity, largely due to isolated client environments. Recent advances in Foundation Models (FMs), particularly large language models like ChatGPT, present an opportunity to surmount these issues through powerful, cross-task knowledge transfer. In this position paper, we systematically examine the convergence of FRSs and FMs, illustrating how FM-enhanced frameworks can substantially improve client-side personalization, communication efficiency, and server-side aggregation. We also delve into pivotal challenges introduced by this integration, including privacy-security trade-offs, non-IID data, and resource constraints in federated setups, and propose prospective research directions in areas such as multimodal recommendation, real-time FM adaptation, and explainable federated reasoning. By unifying FRSs with FMs, our position paper provides a forward-looking roadmap for advancing privacy-preserving, high-performance recommendation systems that fully leverage large-scale pre-trained knowledge to enhance local performance.
Authors: Wenlong Wang, David Hung-Chang Du
Abstract: We present LearnedKV, a novel tiered key-value store that seamlessly integrates a Log-Structured Merge (LSM) tree with a Learned Index to achieve superior read and write performance on storage systems. While existing approaches use learned indexes primarily as auxiliary components within LSM trees, LearnedKV employs a two-tier design where the LSM tree handles recent write operations while a separate Learned Index accelerates read performance. Our design includes a non-blocking conversion mechanism that efficiently transforms LSM data into a Learned Index during garbage collection, maintaining high performance without interrupting operations. LearnedKV dramatically reduces LSM size through this tiered approach, leading to significant performance gains in both reads and writes. Extensive evaluations across diverse workloads show that LearnedKV outperforms state-of-the-art LSM-based solutions by up to 4.32x for read operations and 1.43x for writes. The system demonstrates robust performance across different data distributions, access patterns, and storage media including both SSDs and HDDs.
Authors: Ping Chang, Tosiron Adegbija, Yuchao Liao, Claudio Talarico, Ao Li, Janet Roveda
Abstract: High-level synthesis (HLS) has significantly advanced the automation of digital circuits design, yet the need for expertise and time in pragma tuning remains challenging. Existing solutions for the design space exploration (DSE) adopt either heuristic methods, lacking essential information for further optimization potential, or predictive models, missing sufficient generalization due to the time-consuming nature of HLS and the exponential growth of the design space. To address these challenges, we propose Deep Inverse Design for HLS (DID4HLS), a novel approach that integrates graph neural networks and generative models. DID4HLS iteratively optimizes hardware designs aimed at compute-intensive algorithms by learning conditional distributions of design features from post-HLS data. Compared to four state-of-the-art DSE baselines, our method achieved an average improvement of 42.8% on average distance to reference set (ADRS) compared to the best-performing baselines across six benchmarks, while demonstrating high robustness and efficiency. The code is available at https://github.com/PingChang818/DID4HLS.
Authors: Cyril Shih-Huan Hsu, Danny De Vleeschauwer, Chrysa Papagianni, Paola Grosso
Abstract: When a network slice spans multiple technology domains, it is crucial for each domain to uphold the End-to-End (E2E) Service Level Agreement (SLA) associated with the slice. Consequently, the E2E SLA must be properly decomposed into partial SLAs that are assigned to each domain involved. In a network slice management system with a two-level architecture, comprising an E2E service orchestrator and local domain controllers, we consider that the orchestrator has access only to historical data regarding the responses of local controllers to previous requests, and this information is used to construct a risk model for each domain. In this study, we extend our previous work by investigating the dynamic nature of real-world systems and introducing an online learning-decomposition framework to tackle the dynamicity. We propose a framework that continuously updates the risk models based on the most recent feedback. This approach leverages key components such as online gradient descent and FIFO memory buffers, which enhance the stability and robustness of the overall process. Our empirical study on an analytic model-based simulator demonstrates that the proposed framework outperforms the state-of-the-art static approach, delivering more accurate and resilient SLA decomposition under varying conditions and data limitations. Furthermore, we provide a comprehensive complexity analysis of the proposed solution.
Authors: Peter Slattery, Alexander K. Saeri, Emily A. C. Grundy, Jess Graham, Michael Noetel, Risto Uuk, James Dao, Soroush Pour, Stephen Casper, Neil Thompson
Abstract: The risks posed by Artificial Intelligence (AI) are of considerable concern to academics, auditors, policymakers, AI companies, and the public. However, a lack of shared understanding of AI risks can impede our ability to comprehensively discuss, research, and react to them. This paper addresses this gap by creating an AI Risk Repository to serve as a common frame of reference. This comprises a living database of 777 risks extracted from 43 taxonomies, which can be filtered based on two overarching taxonomies and easily accessed, modified, and updated via our website and online spreadsheets. We construct our Repository with a systematic review of taxonomies and other structured classifications of AI risk followed by an expert consultation. We develop our taxonomies of AI risk using a best-fit framework synthesis. Our high-level Causal Taxonomy of AI Risks classifies each risk by its causal factors (1) Entity: Human, AI; (2) Intentionality: Intentional, Unintentional; and (3) Timing: Pre-deployment; Post-deployment. Our mid-level Domain Taxonomy of AI Risks classifies risks into seven AI risk domains: (1) Discrimination & toxicity, (2) Privacy & security, (3) Misinformation, (4) Malicious actors & misuse, (5) Human-computer interaction, (6) Socioeconomic & environmental, and (7) AI system safety, failures, & limitations. These are further divided into 23 subdomains. The AI Risk Repository is, to our knowledge, the first attempt to rigorously curate, analyze, and extract AI risk frameworks into a publicly accessible, comprehensive, extensible, and categorized risk database. This creates a foundation for a more coordinated, coherent, and complete approach to defining, auditing, and managing the risks posed by AI systems.
Authors: Franciszek Szewczyk, Gilles Louppe, Matthia Sabatelli
Abstract: Lifelike visualizations in design, cinematography, and gaming rely on precise physics simulations, typically requiring extensive computational resources and detailed physical input. This paper presents a method that can infer a system's physical properties from a short video, eliminating the need for explicit parameter input, provided it is close to the training condition. The learned representation is then used within a Graph Network-based Simulator to emulate the trajectories of physical systems. We demonstrate that the video-derived encodings effectively capture the physical properties of the system and showcase a linear dependence between some of the encodings and the system's motion.
Authors: Safayat Bin Hakim, Muhammad Adil, Kamal Acharya, Houbing Herbert Song
Abstract: The escalating sophistication of Android malware poses significant challenges to traditional detection methods, necessitating innovative approaches that can efficiently identify and classify threats with high precision. This paper introduces a novel framework that synergistically integrates an attention-enhanced Multi-Layer Perceptron (MLP) with a Support Vector Machine (SVM) to make Android malware detection and classification more effective. By carefully analyzing a mere 47 features out of over 9,760 available in the comprehensive CCCS-CIC-AndMal-2020 dataset, our MLP-SVM model achieves an impressive accuracy over 99% in identifying malicious applications. The MLP, enhanced with an attention mechanism, focuses on the most discriminative features and further reduces the 47 features to only 14 components using Linear Discriminant Analysis (LDA). Despite this significant reduction in dimensionality, the SVM component, equipped with an RBF kernel, excels in mapping these components to a high-dimensional space, facilitating precise classification of malware into their respective families. Rigorous evaluations, encompassing accuracy, precision, recall, and F1-score metrics, confirm the superiority of our approach compared to existing state-of-the-art techniques. The proposed framework not only significantly reduces the computational complexity by leveraging a compact feature set but also exhibits resilience against the evolving Android malware landscape.
Authors: Paul Liautaud (LPSM), Pierre Gaillard (Thoth), Olivier Wintenberger (LPSM)
Abstract: We study adversarial online nonparametric regression with general convex losses and propose a parameter-free learning algorithm that achieves minimax optimal rates. Our approach leverages chaining trees to compete against H{\"o}lder functions and establishes optimal regret bounds. While competing with nonparametric function classes can be challenging, they often exhibit local patterns - such as local H{\"o}lder continuity - that online algorithms can exploit. Without prior knowledge, our method dynamically tracks and adapts to different H{\"o}lder profiles by pruning a core chaining tree structure, aligning itself with local smoothness variations. This leads to the first computationally efficient algorithm with locally adaptive optimal rates for online regression in an adversarial setting. Finally, we discuss how these notions could be extended to a boosting framework, offering promising directions for future research.
Authors: Will Dorrell, Kyle Hsu, Luke Hollingsworth, Jin Hwa Lee, Jiajun Wu, Chelsea Finn, Peter E Latham, Tim EJ Behrens, James CR Whittington
Abstract: Why do biological and artificial neurons sometimes modularise, each encoding a single meaningful variable, and sometimes entangle their representation of many variables? In this work, we develop a theory of when biologically inspired networks -- those that are nonnegative and energy efficient -- modularise their representation of source variables (sources). We derive necessary and sufficient conditions on a sample of sources that determine whether the neurons in an optimal biologically-inspired linear autoencoder modularise. Our theory applies to any dataset, extending far beyond the case of statistical independence studied in previous work. Rather we show that sources modularise if their support is ``sufficiently spread''. From this theory, we extract and validate predictions in a variety of empirical studies on how data distribution affects modularisation in nonlinear feedforward and recurrent neural networks trained on supervised and unsupervised tasks. Furthermore, we apply these ideas to neuroscience data, showing that range independence can be used to understand the mixing or modularising of spatial and reward information in entorhinal recordings in seemingly conflicting experiments. Further, we use these results to suggest alternate origins of mixed-selectivity, beyond the predominant theory of flexible nonlinear classification. In sum, our theory prescribes precise conditions on when neural activities modularise, providing tools for inducing and elucidating modular representations in brains and machines.
Authors: DiJia Su, Sainbayar Sukhbaatar, Michael Rabbat, Yuandong Tian, Qinqing Zheng
Abstract: In human cognition theory, human thinking is governed by two systems: the fast and intuitive System 1 and the slower but more deliberative System 2. Recent studies have shown that incorporating System 2 process into Transformers including large language models (LLMs), significantly enhances their reasoning capabilities. Nevertheless, models that purely resemble System 2 thinking require substantially higher computational costs and are much slower to respond. To address this challenge, we present Dualformer, a single Transformer model that seamlessly integrates both the fast and slow reasoning modes. Dualformer is obtained by training on data with randomized reasoning traces, where different parts of the traces are dropped during training. The dropping strategies are specifically tailored according to the trace structure, analogous to analyzing our thinking process and creating shortcuts with patterns. At inference time, our model can be configured to output only the solutions (fast mode) or both the reasoning chain and the final solution (slow mode), or automatically decide which mode to engage (auto mode). In all cases, Dualformer outperforms the corresponding baseline models in both performance and computational efficiency: (1) in slow mode, Dualformer optimally solves unseen 30 x 30 maze navigation tasks 97.6% of the time, surpassing the Searchformer (trained on data with complete reasoning traces) baseline performance of 93.3%, while only using 45.5% fewer reasoning steps; (2) in fast mode, Dualformer completes those tasks with an 80% optimal rate, significantly outperforming the Solution-Only model (trained on solution-only data), which has an optimal rate of only 30%. For math problems, our techniques have also achieved improved performance with LLM fine-tuning, showing its generalization beyond task-specific models.
Authors: Adonisz Dimitriu, Tam\'as Michaletzky, Viktor Remeli
Abstract: Adversarial attacks threaten the reliability of machine learning models in critical applications like autonomous vehicles and defense systems. As object detectors become more robust with models like YOLOv8, developing effective adversarial methodologies is increasingly challenging. We present Truck Adversarial Camouflage Optimization (TACO), a novel framework that generates adversarial camouflage patterns on 3D vehicle models to deceive state-of-the-art object detectors. Adopting Unreal Engine 5, TACO integrates differentiable rendering with a Photorealistic Rendering Network to optimize adversarial textures targeted at YOLOv8. To ensure the generated textures are both effective in deceiving detectors and visually plausible, we introduce the Convolutional Smooth Loss function, a generalized smooth loss function. Experimental evaluations demonstrate that TACO significantly degrades YOLOv8's detection performance, achieving an AP@0.5 of 0.0099 on unseen test data. Furthermore, these adversarial patterns exhibit strong transferability to other object detection models such as Faster R-CNN and earlier YOLO versions.
Authors: Mastane Achab
Abstract: We present a generalization of the proximal operator defined through a convex combination of convex objectives, where the coefficients are updated in a minimax fashion. We prove that this new operator is Bregman firmly nonexpansive with respect to a Bregman divergence that combines Euclidean and information geometries; and that its fixed points are given by the critical points of a certain nonconvex function. Finally, we derive the associated continuous flows.
Authors: Daniele Bracale, Subha Maity, Felipe Maia Polo, Seamus Somerstep, Moulinath Banerjee, Yuekai Sun
Abstract: Often in prediction tasks, the predictive model itself can influence the distribution of the target variable, a phenomenon termed performative prediction. Generally, this influence stems from strategic actions taken by stakeholders with a vested interest in predictive models. A key challenge that hinders the widespread adaptation of performative prediction in machine learning is that practitioners are generally unaware of the social impacts of their predictions. To address this gap, we propose a methodology for learning the distribution map that encapsulates the long-term impacts of predictive models on the population. Specifically, we model agents' responses as a cost-adjusted utility maximization problem and propose estimates for said cost. Our approach leverages optimal transport to align pre-model exposure (ex ante) and post-model exposure (ex post) distributions. We provide a rate of convergence for this proposed estimate and assess its quality through empirical demonstrations on a credit-scoring dataset.
Authors: Alexander Tolmachev
Abstract: Determining the maximal density $m_1(\mathbb{R}^2)$ of planar sets without unit distances is a fundamental problem in combinatorial geometry. This paper investigates lower bounds for this quantity. We introduce a novel approach to estimating $m_1(\mathbb{R}^2)$ by reformulating the problem as a Maximal Independent Set (MIS) problem on graphs constructed from flat torus, focusing on periodic sets with respect to two non-collinear vectors. Our experimental results, supported by theoretical justifications of proposed method, demonstrate that for a sufficiently wide range of parameters this approach does not improve the known lower bound $0.22936 \le m_1(\mathbb{R}^2)$. The best discrete sets found are approximations of Croft's construction. In addition, several open source software packages for MIS problem are compared on this task.
Authors: Hao Chen, Francois Bremond, Nicu Sebe, Shiliang Zhang
Abstract: Regular unsupervised domain adaptive person re-identification (ReID) focuses on adapting a model from a source domain to a fixed target domain. However, an adapted ReID model can hardly retain previously-acquired knowledge and generalize to unseen data. In this paper, we propose a Dual-level Joint Adaptation and Anti-forgetting (DJAA) framework, which incrementally adapts a model to new domains without forgetting source domain and each adapted target domain. We explore the possibility of using prototype and instance-level consistency to mitigate the forgetting during the adaptation. Specifically, we store a small number of representative image samples and corresponding cluster prototypes in a memory buffer, which is updated at each adaptation step. With the buffered images and prototypes, we regularize the image-to-image similarity and image-to-prototype similarity to rehearse old knowledge. After the multi-step adaptation, the model is tested on all seen domains and several unseen domains to validate the generalization ability of our method. Extensive experiments demonstrate that our proposed method significantly improves the anti-forgetting, generalization and backward-compatible ability of an unsupervised person ReID model.
Authors: Maxwell A. Xu, Jaya Narain, Gregory Darnell, Haraldur Hallgrimsson, Hyewon Jeong, Darren Forde, Richard Fineman, Karthik J. Raghuram, James M. Rehg, Shirley Ren
Abstract: We present RelCon, a novel self-supervised Relative Contrastive learning approach for training a motion foundation model from wearable accelerometry sensors. First, a learnable distance measure is trained to capture motif similarity and domain-specific semantic information such as rotation invariance. Then, the learned distance provides a measurement of semantic similarity between a pair of accelerometry time-series, which we use to train our foundation model to model relative relationships across time and across subjects. The foundation model is trained on 1 billion segments from 87,376 participants, and achieves state-of-the-art performance across multiple downstream tasks, including human activity recognition and gait metric regression. To our knowledge, we are the first to show the generalizability of a foundation model with motion data from wearables across distinct evaluation tasks.
Authors: Yury Demidovich, Petr Ostroukhov, Grigory Malinovsky, Samuel Horv\'ath, Martin Tak\'a\v{c}, Peter Richt\'arik, Eduard Gorbunov
Abstract: Non-convex Machine Learning problems typically do not adhere to the standard smoothness assumption. Based on empirical findings, Zhang et al. (2020b) proposed a more realistic generalized $(L_0, L_1)$-smoothness assumption, though it remains largely unexplored. Many existing algorithms designed for standard smooth problems need to be revised. However, in the context of Federated Learning, only a few works address this problem but rely on additional limiting assumptions. In this paper, we address this gap in the literature: we propose and analyze new methods with local steps, partial participation of clients, and Random Reshuffling without extra restrictive assumptions beyond generalized smoothness. The proposed methods are based on the proper interplay between clients' and server's stepsizes and gradient clipping. Furthermore, we perform the first analysis of these methods under the Polyak-{\L} ojasiewicz condition. Our theory is consistent with the known results for standard smooth problems, and our experimental results support the theoretical insights.
Authors: Karthik C. S., Euiwoong Lee, Yuval Rabani, Chris Schwiegelshohn, Samson Zhou
Abstract: The $\ell_2^2$ min-sum $k$-clustering problem is to partition an input set into clusters $C_1,\ldots,C_k$ to minimize $\sum_{i=1}^k\sum_{p,q\in C_i}\|p-q\|_2^2$. Although $\ell_2^2$ min-sum $k$-clustering is NP-hard, it is not known whether it is NP-hard to approximate $\ell_2^2$ min-sum $k$-clustering beyond a certain factor. In this paper, we give the first hardness-of-approximation result for the $\ell_2^2$ min-sum $k$-clustering problem. We show that it is NP-hard to approximate the objective to a factor better than $1.056$ and moreover, assuming a balanced variant of the Johnson Coverage Hypothesis, it is NP-hard to approximate the objective to a factor better than 1.327. We then complement our hardness result by giving a nearly linear time parameterized PTAS for $\ell_2^2$ min-sum $k$-clustering running in time $O\left(n^{1+o(1)}d\cdot \exp((k\cdot\varepsilon^{-1})^{O(1)})\right)$, where $d$ is the underlying dimension of the input dataset. Finally, we consider a learning-augmented setting, where the algorithm has access to an oracle that outputs a label $i\in[k]$ for input point, thereby implicitly partitioning the input dataset into $k$ clusters that induce an approximately optimal solution, up to some amount of adversarial error $\alpha\in\left[0,\frac{1}{2}\right)$. We give a polynomial-time algorithm that outputs a $\frac{1+\gamma\alpha}{(1-\alpha)^2}$-approximation to $\ell_2^2$ min-sum $k$-clustering, for a fixed constant $\gamma>0$.
Authors: Pu Zhao, Xuan Shen, Zhenglun Kong, Yixin Shen, Sung-En Chang, Timothy Rupprecht, Lei Lu, Enfu Nan, Changdi Yang, Yumei He, Weiyan Shi, Xingchen Xu, Yu Huang, Wei Jiang, Wei Wang, Yue Chen, Yong He, Yanzhi Wang
Abstract: Recently, Large Language Models (LLMs) have undergone a significant transformation, marked by a rapid rise in both their popularity and capabilities. Leading this evolution are proprietary LLMs like GPT-4 and GPT-o1, which have captured widespread attention in the AI community due to their remarkable performance and versatility. Simultaneously, open-source LLMs, such as LLaMA, have made great contributions to the ever-increasing popularity of LLMs due to the ease to customize and deploy the models across diverse applications. Although open-source LLMs present unprecedented opportunities for innovation and research, the commercialization of LLMs has raised concerns about transparency, reproducibility, and safety. Many open-source LLMs fail to meet fundamental transparency requirements by withholding essential components like training code and data, which may hinder further innovations on LLMs. To mitigate this issue, we introduce Moxin 7B, a fully open-source LLM developed, adhering to principles of open science, open source, open data, and open access. We release the pre-training code and configurations, training and fine-tuning datasets, and intermediate and final checkpoints, aiming to make continuous commitments to fully open-source LLMs. After pre-training and obtaining the base model, we finetune the Moxin Base model with SOTA post-training framework and instruction data to obtain Moxin Instruct model. To improve the reasoning capability, we further finetune our Instruct model with chain-of-thought data distilled from DeepSeek R1, and then use Group Relative Policy Optimization (GRPO), an efficient and effective reinforcement learning algorithm following DeepSeek R1, to finetune our model, leading to the Moxin Reasoning model. Experiments show that our models achieve superior performance in various evaluations such as zero-shot evaluation, few-shot evaluation, and CoT evaluation.
Authors: Konstantinos Mylonas, Thrasyvoulos Spyropoulos
Abstract: Nowadays, social media is the ground for political debate and exchange of opinions. There is a significant amount of research that suggests that social media are highly polarized. A phenomenon that is commonly observed is the echo chamber structure, where users are organized in polarized communities and form connections only with similar-minded individuals, limiting themselves to consume specific content. In this paper we explore a way to decrease the polarization of networks with two echo chambers. Particularly, we observe that if some users adopt a moderate opinion about a topic, the polarization of the network decreases. Based on this observation, we propose an efficient algorithm to identify a good set of K users, such that if they adopt a moderate stance around a topic, the polarization is minimized. Our algorithm employs a Graph Neural Network and thus it can handle large graphs more effectively than other approaches
Authors: Zhipeng Wang, Rui Sun, Elizabeth Lui, Tuo Zhou, Yizhe Wen, Jiahao Sun
Abstract: The rapid advancement of AI has underscored critical challenges in its development and implementation, largely due to centralized control by a few major corporations. This concentration of power intensifies biases within AI models, resulting from inadequate governance and oversight mechanisms. Additionally, it limits public involvement and heightens concerns about the integrity of model generation. Such monopolistic control over data and AI outputs threatens both innovation and fair data usage, as users inadvertently contribute data that primarily benefits these corporations. In this work, we propose AIArena, a blockchain-based decentralized AI training platform designed to democratize AI development and alignment through on-chain incentive mechanisms. AIArena fosters an open and collaborative environment where participants can contribute models and computing resources. Its on-chain consensus mechanism ensures fair rewards for participants based on their contributions. We instantiate and implement AIArena on the public Base blockchain Sepolia testnet, and the evaluation results demonstrate the feasibility of AIArena in real-world applications.
Authors: Tananun Songdechakraiwut, Yutong Wu
Abstract: The human brain is a complex system, and understanding its mechanisms has been a long-standing challenge in neuroscience. The study of the functional connectome, which maps the functional connections between different brain regions, has provided valuable insights through various advanced analysis techniques developed over the years. Similarly, neural networks, inspired by the brain's architecture, have achieved notable success in diverse applications but are often noted for their lack of interpretability. In this paper, we propose a novel approach that bridges neural networks and human brain functions by leveraging brain-inspired techniques. Our approach, grounded in the insights from the functional connectome, offers scalable ways to characterize topology of large neural networks using stable statistical and machine learning techniques. Our empirical analysis demonstrates its capability to enhance the interpretability of neural networks, providing a deeper understanding of their underlying mechanisms.
Authors: Kirandeep Kaur, Manya Chadha, Vinayak Gupta, Chirag Shah
Abstract: Conventional recommendation systems (RSs) are typically optimized to enhance performance metrics uniformly across all training samples, inadvertently overlooking the needs of diverse user populations. The performance disparity among various populations can harm the model's robustness to sub-populations due to the varying user properties. While large language models (LLMs) show promise in enhancing RS performance, their practical applicability is hindered by high costs, inference latency, and degraded performance on long user queries. To address these challenges, we propose a hybrid task allocation framework designed to promote social good by equitably serving all user groups. By adopting a two-phase approach, we promote a strategic assignment of tasks for efficient and responsible adaptation of LLMs. Our strategy works by first identifying the weak and inactive users that receive a suboptimal ranking performance by RSs. Next, we use an in-context learning approach for such users, wherein each user interaction history is contextualized as a distinct ranking task. We evaluate our hybrid framework by incorporating eight different recommendation algorithms and three different LLMs -- both open and close-sourced. Our results on three real-world datasets show a significant reduction in weak users and improved robustness to subpopulations without disproportionately escalating costs.
Authors: Safayat Bin Hakim, Muhammad Adil, Alvaro Velasquez, Houbing Herbert Song
Abstract: In this paper, we propose an Adaptive Neuro-Symbolic Learning and Reasoning Framework for digital twin technology called ``ANSR-DT." Digital twins in industrial environments often struggle with interpretability, real-time adaptation, and human input integration. Our approach addresses these challenges by combining CNN-LSTM dynamic event detection with reinforcement learning and symbolic reasoning to enable adaptive intelligence with interpretable decision processes. This integration enhances environmental understanding while promoting continuous learning, leading to more effective real-time decision-making in human-machine collaborative applications. We evaluated ANSR-DT on synthetic industrial data, observing significant improvements over traditional approaches, with up to 99.5% accuracy for dynamic pattern recognition. The framework demonstrated superior adaptability with extended reinforcement learning training, improving explained variance from 0.447 to 0.547. Future work aims at scaling to larger datasets to test rule management beyond the current 14 rules. Our open-source implementation promotes reproducibility and establishes a foundation for future research in adaptive, interpretable digital twins for industrial applications.
Authors: Ahmed K. Kadhim, Lei Jiao, Rishad Shafik, Ole-Christoffer Granmo
Abstract: In recent years, text generation tools utilizing Artificial Intelligence (AI) have occasionally been misused across various domains, such as generating student reports or creative writings. This issue prompts plagiarism detection services to enhance their capabilities in identifying AI-generated content. Adversarial attacks are often used to test the robustness of AI-text generated detectors. This work proposes a novel textual adversarial attack on the detection models such as Fast-DetectGPT. The method employs embedding models for data perturbation, aiming at reconstructing the AI generated texts to reduce the likelihood of detection of the true origin of the texts. Specifically, we employ different embedding techniques, including the Tsetlin Machine (TM), an interpretable approach in machine learning for this purpose. By combining synonyms and embedding similarity vectors, we demonstrates the state-of-the-art reduction in detection scores against Fast-DetectGPT. Particularly, in the XSum dataset, the detection score decreased from 0.4431 to 0.2744 AUROC, and in the SQuAD dataset, it dropped from 0.5068 to 0.3532 AUROC.
Authors: Cyril Shih-Huan Hsu, Chrysa Papagianni, Paola Grosso
Abstract: The emergence of the fifth generation (5G) technology has transformed mobile networks into multi-service environments, necessitating efficient network slicing to meet diverse Service Level Agreements (SLAs). SLA decomposition across multiple network domains, each potentially managed by different service providers, poses a significant challenge due to limited visibility into real-time underlying domain conditions. This paper introduces Risk-Aware Iterated Local Search (RAILS), a novel risk model-driven meta-heuristic framework designed to jointly address SLA decomposition and service provider selection in multi-domain networks. By integrating online risk modeling with iterated local search principles, RAILS effectively navigates the complex optimization landscape, utilizing historical feedback from domain controllers. We formulate the joint problem as a Mixed-Integer Nonlinear Programming (MINLP) problem and prove its NP-hardness. Extensive simulations demonstrate that RAILS achieves near-optimal performance, offering an efficient, real-time solution for adaptive SLA management in modern multi-domain networks.
Authors: Xuefeng Liu, Songhao Jiang, Ian Foster, Jinbo Xu, Rick Stevens
Abstract: Drug optimization has become increasingly crucial in light of fast-mutating virus strains and drug-resistant cancer cells. Nevertheless, it remains challenging as it necessitates retaining the beneficial properties of the original drug while simultaneously enhancing desired attributes beyond its scope. In this work, we aim to tackle this challenge by introducing ScaffoldGPT, a novel Generative Pretrained Transformer (GPT) designed for drug optimization based on molecular scaffolds. Our work comprises three key components: (1) A three-stage drug optimization approach that integrates pretraining, finetuning, and decoding optimization. (2) A uniquely designed two-phase incremental training approach for pre-training the drug optimization GPT on molecule scaffold with enhanced performance. (3) A token-level decoding optimization strategy, TOP-N, that enabling controlled, reward-guided generation using pretrained/finetuned GPT. We demonstrate via a comprehensive evaluation on COVID and cancer benchmarks that ScaffoldGPT outperforms the competing baselines in drug optimization benchmarks, while excelling in preserving original functional scaffold and enhancing desired properties.
Authors: Jaesik Yoon, Hyeonseo Cho, Doojin Baek, Yoshua Bengio, Sungjin Ahn
Abstract: Diffusion models have recently emerged as a powerful tool for planning. However, unlike Monte Carlo Tree Search (MCTS)-whose performance naturally improves with additional test-time computation (TTC), standard diffusion-based planners offer only limited avenues for TTC scalability. In this paper, we introduce Monte Carlo Tree Diffusion (MCTD), a novel framework that integrates the generative strength of diffusion models with the adaptive search capabilities of MCTS. Our method reconceptualizes denoising as a tree-structured process, allowing partially denoised plans to be iteratively evaluated, pruned, and refined. By selectively expanding promising trajectories while retaining the flexibility to revisit and improve suboptimal branches, MCTD achieves the benefits of MCTS such as controlling exploration-exploitation trade-offs within the diffusion framework. Empirical results on challenging long-horizon tasks show that MCTD outperforms diffusion baselines, yielding higher-quality solutions as TTC increases.
Authors: Giampaolo Bovenzi, Francesco Cerasuolo, Domenico Ciuonzo, Davide Di Monda, Idio Guarino, Antonio Montieri, Valerio Persico, Antonio Pescap\`e
Abstract: Generative Artificial Intelligence (GenAI) models such as LLMs, GPTs, and Diffusion Models have recently gained widespread attention from both the research and the industrial communities. This survey explores their application in network monitoring and management, focusing on prominent use cases, as well as challenges and opportunities. We discuss how network traffic generation and classification, network intrusion detection, networked system log analysis, and network digital assistance can benefit from the use of GenAI models. Additionally, we provide an overview of the available GenAI models, datasets for large-scale training phases, and platforms for the development of such models. Finally, we discuss research directions that potentially mitigate the roadblocks to the adoption of GenAI for network monitoring and management. Our investigation aims to map the current landscape and pave the way for future research in leveraging GenAI for network monitoring and management.
Authors: Jungsoo Park, Junmo Kang, Gabriel Stanovsky, Alan Ritter
Abstract: The surge of LLM studies makes synthesizing their findings challenging. Analysis of experimental results from literature can uncover important trends across studies, but the time-consuming nature of manual data extraction limits its use. Our study presents a semi-automated approach for literature analysis that accelerates data extraction using LLMs. It automatically identifies relevant arXiv papers, extracts experimental results and related attributes, and organizes them into a structured dataset, LLMEvalDB. We then conduct an automated literature analysis of frontier LLMs, reducing the effort of paper surveying and data extraction by more than 93% compared to manual approaches. We validate LLMEvalDB by showing that it reproduces key findings from a recent manual analysis of Chain-of-Thought (CoT) reasoning and also uncovers new insights that go beyond it, showing, for example, that in-context examples benefit coding and multimodal tasks but offer limited gains in math reasoning tasks compared to zero-shot CoT. Our automatically updatable dataset enables continuous tracking of target models by extracting evaluation studies as new data becomes available. Through LLMEvalDB and empirical analysis, we provide insights into LLMs while facilitating ongoing literature analyses of their behavior.
Authors: S. Chen, D. Ma, M. Raviselvan, S. Sundaramoorthy, K. Popuri, M. J. Ju, M. V. Sarunic, D. Ratra, M. F. Beg
Abstract: Diabetic retinopathy (DR) is a leading cause of vision loss, requiring early and accurate assessment to prevent irreversible damage. Spectral Domain Optical Coherence Tomography (SD-OCT) enables high-resolution retinal imaging, but automated segmentation performance varies, especially in cases with complex fluid and hyperreflective foci (HRF) patterns. This study proposes an active-learning-based deep learning pipeline for automated segmentation of retinal layers, fluid, and HRF, using four state-of-the-art models: U-Net, SegFormer, SwinUNETR, and VM-UNet, trained on expert-annotated SD-OCT volumes. Segmentation accuracy was evaluated with five-fold cross-validation, and retinal thickness was quantified using a K-nearest neighbors algorithm and visualized with Early Treatment Diabetic Retinopathy Study (ETDRS) maps. SwinUNETR achieved the highest overall accuracy (DSC = 0.7719; NSD = 0.8149), while VM-UNet excelled in specific layers. Structural differences were observed between non-proliferative and proliferative DR, with layer-specific thickening correlating with visual acuity impairment. The proposed framework enables robust, clinically relevant DR assessment while reducing the need for manual annotation, supporting improved disease monitoring and treatment planning.
Authors: So Won Jeong, Veronika Ro\v{c}kov\'a
Abstract: For a long time, the authorship of the Federalist Papers had been a subject of inquiry and debate, not only by linguists and historians but also by statisticians. In what was arguably the first Bayesian case study, Mosteller and Wallace (1963) provided the first statistical evidence for attributing all disputed papers to Madison. Our paper revisits this historical dataset but from a lens of modern language models, both small and large. We review some of the more popular Large Language Model (LLM) tools and examine them from a statistical point of view in the context of text classification. We investigate whether, without any attempt to fine-tune, the general embedding constructs can be useful for stylometry and attribution. We explain differences between various word/phrase embeddings and discuss how to aggregate them in a document. Contrary to our expectations, we exemplify that dimension expansion with word embeddings may not always be beneficial for attribution relative to dimension reduction with topic embeddings. Our experiments demonstrate that default LLM embeddings (even after manual fine-tuning) may not consistently improve authorship attribution accuracy. Instead, Bayesian analysis with topic embeddings trained on ``function words" yields superior out-of-sample classification performance. This suggests that traditional (small) statistical language models, with their interpretability and solid theoretical foundation, can offer significant advantages in authorship attribution tasks. The code used in this analysis is available at github.com/sowonjeong/slm-to-llm
Authors: Kaining Shi, Cong Ma
Abstract: This paper introduces a novel theoretical framework for auditing differential privacy (DP) in a black-box setting. Leveraging the concept of $f$-differential privacy, we explicitly define type I and type II errors and propose an auditing mechanism based on conformal inference. Our approach robustly controls the type I error rate under minimal assumptions. Furthermore, we establish a fundamental impossibility result, demonstrating the inherent difficulty of simultaneously controlling both type I and type II errors without additional assumptions. Nevertheless, under a monotone likelihood ratio (MLR) assumption, our auditing mechanism effectively controls both errors. We also extend our method to construct valid confidence bands for the trade-off function in the finite-sample regime.
Authors: Afrah Farea, Saiful Khan, Mustafa Serdar Celebi
Abstract: Physics-informed neural networks (PINNs) have emerged as promising methods for solving partial differential equations (PDEs) by embedding physical laws within neural architectures. However, these classical approaches often require a large number of parameters to achieve reasonable accuracy, particularly for complex PDEs. In this paper, we present a quantum-classical physics-informed neural network (QCPINN) that combines quantum and classical components, allowing us to solve PDEs with significantly fewer parameters while maintaining comparable accuracy and convergence to classical PINNs. We systematically evaluated two quantum circuit architectures across various configurations on five benchmark PDEs to identify optimal QCPINN designs. Our results demonstrate that the QCPINN achieves stable convergence and comparable accuracy, while requiring approximately 10% of the trainable parameters used in classical approaches. It also results in a 40% reduction in the relative error L2 for the convection-diffusion equation. These findings demonstrate the potential of parameter efficiency as a measurable quantum advantage in physics-informed machine learning, significantly reducing model complexity while preserving solution quality. This approach presents a promising solution to the computational challenges associated with solving PDEs.
Authors: Mahjabin Nahar, Eun-Ju Lee, Jin Won Park, Dongwon Lee
Abstract: While we increasingly rely on large language models (LLMs) for various tasks, these models are known to produce inaccurate content or 'hallucinations' with potentially disastrous consequences. The recent integration of web search results into LLMs prompts the question of whether people utilize them to verify the generated content, thereby avoiding falling victim to hallucinations. This study (N = 560) investigated how the provision of search results, either static (fixed search results) or dynamic (participant-driven searches), affect participants' perceived accuracy and confidence in evaluating LLM-generated content (i.e., genuine, minor hallucination, major hallucination), compared to the control condition (no search results). Findings indicate that participants in both static and dynamic conditions (vs. control) rated hallucinated content to be less accurate. However, those in the dynamic condition rated genuine content as more accurate and demonstrated greater overall confidence in their assessments than those in the static or control conditions. In addition, those higher in need for cognition (NFC) rated major hallucinations to be less accurate than low NFC participants, with no corresponding difference for genuine content or minor hallucinations. These results underscore the potential benefits of integrating web search results into LLMs for the detection of hallucinations, as well as the need for a more nuanced approach when developing human-centered systems, taking user characteristics into account.
Authors: Hamed Mahdavi, Alireza Hashemi, Majid Daliri, Pegah Mohammadipour, Alireza Farhadi, Samira Malek, Yekta Yazdanifard, Amir Khasahmadi, Vasant Honavar
Abstract: Recent advances in large language models (LLMs) have shown impressive progress in mathematical reasoning tasks. However, current evaluation benchmarks predominantly focus on the accuracy of final answers, often overlooking the crucial logical rigor for mathematical problem solving. The claim that state-of-the-art LLMs can solve Math Olympiad-level problems requires closer examination. To explore this, we conducted both qualitative and quantitative human evaluations of proofs generated by LLMs, and developed a schema for automatically assessing their reasoning capabilities. Our study reveals that current LLMs fall significantly short of solving challenging Olympiad-level problems and frequently fail to distinguish correct mathematical reasoning from clearly flawed solutions. Our analyses demonstrate that the occasional correct final answers provided by LLMs often result from pattern recognition or heuristic shortcuts rather than genuine mathematical reasoning. These findings underscore the substantial gap between LLM performance and human expertise in advanced mathematical reasoning and highlight the importance of developing benchmarks that prioritize the soundness of the reasoning used to arrive at an answer rather than the mere correctness of the final answers.
Authors: Brandon Radosevich, John Halloran
Abstract: To reduce development overhead and enable seamless integration between potential components comprising any given generative AI application, the Model Context Protocol (MCP) (Anthropic, 2024) has recently been released and subsequently widely adopted. The MCP is an open protocol that standardizes API calls to large language models (LLMs), data sources, and agentic tools. By connecting multiple MCP servers, each defined with a set of tools, resources, and prompts, users are able to define automated workflows fully driven by LLMs. However, we show that the current MCP design carries a wide range of security risks for end users. In particular, we demonstrate that industry-leading LLMs may be coerced into using MCP tools to compromise an AI developer's system through various attacks, such as malicious code execution, remote access control, and credential theft. To proactively mitigate these and related attacks, we introduce a safety auditing tool, MCPSafetyScanner, the first agentic tool to assess the security of an arbitrary MCP server. MCPScanner uses several agents to (a) automatically determine adversarial samples given an MCP server's tools and resources; (b) search for related vulnerabilities and remediations based on those samples; and (c) generate a security report detailing all findings. Our work highlights serious security issues with general-purpose agentic workflows while also providing a proactive tool to audit MCP server safety and address detected vulnerabilities before deployment. The described MCP server auditing tool, MCPSafetyScanner, is freely available at: https://github.com/johnhalloran321/mcpSafetyScanner
Authors: Jungkyu Park, Jan Witowski, Yanqi Xu, Hari Trivedi, Judy Gichoya, Beatrice Brown-Mulry, Malte Westerhoff, Linda Moy, Laura Heacock, Alana Lewin, Krzysztof J. Geras
Abstract: Although digital breast tomosynthesis (DBT) improves diagnostic performance over full-field digital mammography (FFDM), false-positive recalls remain a concern in breast cancer screening. We developed a multi-modal artificial intelligence system integrating FFDM, synthetic mammography, and DBT to provide breast-level predictions and bounding-box localizations of suspicious findings. Our AI system, trained on approximately 500,000 mammography exams, achieved 0.945 AUROC on an internal test set. It demonstrated capacity to reduce recalls by 31.7% and radiologist workload by 43.8% while maintaining 100% sensitivity, underscoring its potential to improve clinical workflows. External validation confirmed strong generalizability, reducing the gap to a perfect AUROC by 35.31%-69.14% relative to strong baselines. In prospective deployment across 18 sites, the system reduced recall rates for low-risk cases. An improved version, trained on over 750,000 exams with additional labels, further reduced the gap by 18.86%-56.62% across large external datasets. Overall, these results underscore the importance of utilizing all available imaging modalities, demonstrate the potential for clinical impact, and indicate feasibility of further reduction of the test error with increased training set when using large-capacity neural networks.
Authors: Chenrui Fan, Ming Li, Lichao Sun, Tianyi Zhou
Abstract: We find that the response length of reasoning LLMs, whether trained by reinforcement learning or supervised learning, drastically increases for ill-posed questions with missing premises (MiP), ending up with redundant and ineffective thinking. This newly introduced scenario exacerbates the general overthinking issue to a large extent, which we name as the MiP-Overthinking. Such failures are against the ``test-time scaling law'' but have been widely observed on multiple datasets we curated with MiP, indicating the harm of cheap overthinking and a lack of critical thinking. Surprisingly, LLMs not specifically trained for reasoning exhibit much better performance on the MiP scenario, producing much shorter responses that quickly identify ill-posed queries. This implies a critical flaw of the current training recipe for reasoning LLMs, which does not encourage efficient thinking adequately, leading to the abuse of thinking patterns. To further investigate the reasons behind such failures, we conduct fine-grained analyses of the reasoning length, overthinking patterns, and location of critical thinking on different types of LLMs. Moreover, our extended ablation study reveals that the overthinking is contagious through the distillation of reasoning models' responses. These results improve the understanding of overthinking and shed novel insights into mitigating the problem.
Authors: Alexander Rubinstein, Ameya Prabhu, Matthias Bethge, Seong Joon Oh
Abstract: Object-centric learning (OCL) seeks to learn representations that only encode an object, isolated from other objects or background cues in a scene. This approach underpins various aims, including out-of-distribution (OOD) generalization, sample-efficient composition, and modeling of structured environments. Most research has focused on developing unsupervised mechanisms that separate objects into discrete slots in the representation space, evaluated using unsupervised object discovery. However, with recent sample-efficient segmentation models, we can separate objects in the pixel space and encode them independently. This achieves remarkable zero-shot performance on OOD object discovery benchmarks, is scalable to foundation models, and can handle a variable number of slots out-of-the-box. Hence, the goal of OCL methods to obtain object-centric representations has been largely achieved. Despite this progress, a key question remains: How does the ability to separate objects within a scene contribute to broader OCL objectives, such as OOD generalization? We address this by investigating the OOD generalization challenge caused by spurious background cues through the lens of OCL. We propose a novel, training-free probe called Object-Centric Classification with Applied Masks (OCCAM), demonstrating that segmentation-based encoding of individual objects significantly outperforms slot-based OCL methods. However, challenges in real-world applications remain. We provide the toolbox for the OCL community to use scalable object-centric representations, and focus on practical applications and fundamental questions, such as understanding object perception in human cognition. Our code is available here: https://github.com/AlexanderRubinstein/OCCAM.
Authors: Jennifer D'Souza, Sameer Sadruddin, Holger Israel, Mathias Begoin, Diana Slawig
Abstract: We present SemEval-2025 Task 5: LLMs4Subjects, a shared task on automated subject tagging for scientific and technical records in English and German using the GND taxonomy. Participants developed LLM-based systems to recommend top-k subjects, evaluated through quantitative metrics (precision, recall, F1-score) and qualitative assessments by subject specialists. Results highlight the effectiveness of LLM ensembles, synthetic data generation, and multilingual processing, offering insights into applying LLMs for digital library classification.
Authors: Tian Xie, Menghui Jiang, Huanfeng Shen, Huifang Li, Chao Zeng, Xiaobin Guan, Jun Ma, Guanhao Zhang, Liangpei Zhang
Abstract: Land surface temperature (LST) retrieval from remote sensing data is pivotal for analyzing climate processes and surface energy budgets. However, LST retrieval is an ill-posed inverse problem, which becomes particularly severe when only a single band is available. In this paper, we propose a deeply coupled framework integrating mechanistic modeling and machine learning to enhance the accuracy and generalizability of single-channel LST retrieval. Training samples are generated using a physically-based radiative transfer model and a global collection of 5810 atmospheric profiles. A physics-informed machine learning framework is proposed to systematically incorporate the first principles from classical physical inversion models into the learning workflow, with optimization constrained by radiative transfer equations. Global validation demonstrated a 30% reduction in root-mean-square error versus standalone methods. Under extreme humidity, the mean absolute error decreased from 4.87 K to 2.29 K (53% improvement). Continental-scale tests across five continents confirmed the superior generalizability of this model.
Authors: Patrick Fernandes, Sweta Agrawal, Emmanouil Zaranis, Andr\'e F. T. Martins, Graham Neubig
Abstract: Despite the steady progress in machine translation evaluation, existing automatic metrics struggle to capture how well meaning is preserved beyond sentence boundaries. We posit that reliance on a single intrinsic quality score, trained to mimic human judgments, might be insufficient for evaluating translations of long, complex passages, and a more ``pragmatic'' approach that assesses how accurately key information is conveyed by a translation in context is needed. We introduce TREQA (Translation Evaluation via Question-Answering), a framework that extrinsically evaluates translation quality by assessing how accurately candidate translations answer reading comprehension questions that target key information in the original source or reference texts. In challenging domains that require long-range understanding, such as literary texts, we show that TREQA is competitive with and, in some cases, outperforms state-of-the-art neural and LLM-based metrics in ranking alternative paragraph-level translations, despite never being explicitly optimized to correlate with human judgments. Furthermore, the generated questions and answers offer interpretability: empirical analysis shows that they effectively target translation errors identified by experts in evaluated datasets. Our code is available at https://github.com/deep-spin/treqa