Authors: Yuyan Ni, Shikun Feng, Haohan Chi, Bowen Zheng, Huan-ang Gao, Wei-Ying Ma, Zhi-Ming Ma, Yanyan Lan
Abstract: Diffusion-based models have shown great promise in molecular generation but often require a large number of sampling steps to generate valid samples. In this paper, we introduce a novel Straight-Line Diffusion Model (SLDM) to tackle this problem, by formulating the diffusion process to follow a linear trajectory. The proposed process aligns well with the noise sensitivity characteristic of molecular structures and uniformly distributes reconstruction effort across the generative process, thus enhancing learning efficiency and efficacy. Consequently, SLDM achieves state-of-the-art performance on 3D molecule generation benchmarks, delivering a 100-fold improvement in sampling efficiency. Furthermore, experiments on toy data and image generation tasks validate the generality and robustness of SLDM, showcasing its potential across diverse generative modeling domains.
Authors: Alexandre Alouadi, Baptiste Barreau, Laurent Carlier, Huy\^en Pham
Abstract: We investigate the generative capabilities of the Schr\"odinger Bridge (SB) approach for time series. The SB framework formulates time series synthesis as an entropic optimal interpolation transport problem between a reference probability measure on path space and a target joint distribution. This results in a stochastic differential equation over a finite horizon that accurately captures the temporal dynamics of the target time series. While the SB approach has been largely explored in fields like image generation, there is a scarcity of studies for its application to time series. In this work, we bridge this gap by conducting a comprehensive evaluation of the SB method's robustness and generative performance. We benchmark it against state-of-the-art (SOTA) time series generation methods across diverse datasets, assessing its strengths, limitations, and capacity to model complex temporal dependencies. Our results offer valuable insights into the SB framework's potential as a versatile and robust tool for time series generation.
Authors: Zhangchen Xu, Yang Liu, Yueqin Yin, Mingyuan Zhou, Radha Poovendran
Abstract: We introduce KodCode, a synthetic dataset that addresses the persistent challenge of acquiring high-quality, verifiable training data across diverse difficulties and domains for training Large Language Models for coding. Existing code-focused resources typically fail to ensure either the breadth of coverage (e.g., spanning simple coding tasks to advanced algorithmic problems) or verifiable correctness (e.g., unit tests). In contrast, KodCode comprises question-solution-test triplets that are systematically validated via a self-verification procedure. Our pipeline begins by synthesizing a broad range of coding questions, then generates solutions and test cases with additional attempts allocated to challenging problems. Finally, post-training data synthesis is done by rewriting questions into diverse formats and generating responses under a test-based reject sampling procedure from a reasoning model (DeepSeek R1). This pipeline yields a large-scale, robust and diverse coding dataset. KodCode is suitable for supervised fine-tuning and the paired unit tests also provide great potential for RL tuning. Fine-tuning experiments on coding benchmarks (HumanEval(+), MBPP(+), BigCodeBench, and LiveCodeBench) demonstrate that KodCode-tuned models achieve state-of-the-art performance, surpassing models like Qwen2.5-Coder-32B-Instruct and DeepSeek-R1-Distill-Llama-70B.
Authors: Hong kyu Lee, Qiuchen Zhang, Carl Yang, Li Xiong
Abstract: Graph unlearning aims to remove a subset of graph entities (i.e. nodes and edges) from a graph neural network (GNN) trained on the graph. Unlike machine unlearning for models trained on Euclidean-structured data, effectively unlearning a model trained on non-Euclidean-structured data, such as graphs, is challenging because graph entities exhibit mutual dependencies. Existing works utilize graph partitioning, influence function, or additional layers to achieve graph unlearning. However, none of them can achieve high scalability and effectiveness without additional constraints. In this paper, we achieve more effective graph unlearning by utilizing the embedding space. The primary training objective of a GNN is to generate proper embeddings for each node that encapsulates both structural information and node feature representations. Thus, directly optimizing the embedding space can effectively remove the target nodes' information from the model. Based on this intuition, we propose node-level contrastive unlearning (Node-CUL). It removes the influence of the target nodes (unlearning nodes) by contrasting the embeddings of remaining nodes and neighbors of unlearning nodes. Through iterative updates, the embeddings of unlearning nodes gradually become similar to those of unseen nodes, effectively removing the learned information without directly incorporating unseen data. In addition, we introduce a neighborhood reconstruction method that optimizes the embeddings of the neighbors in order to remove influence of unlearning nodes to maintain the utility of the GNN model. Experiments on various graph data and models show that our Node-CUL achieves the best unlearn efficacy and enhanced model utility with requiring comparable computing resources with existing frameworks.
Authors: Atefeh Termehchi, Ekram Hossain, Isaac Woungang
Abstract: Deep Reinforcement Learning (DRL) is a key machine learning technology driving progress across various scientific and engineering fields, including wireless communication. However, its limited interpretability and generalizability remain major challenges. In supervised learning, generalizability is commonly evaluated through the generalization error using information-theoretic methods. In DRL, the training data is sequential and not independent and identically distributed (i.i.d.), rendering traditional information-theoretic methods unsuitable for generalizability analysis. To address this challenge, this paper proposes a novel analytical method for evaluating the generalizability of DRL. Specifically, we first model the evolution of states and actions in trained DRL algorithms as unknown discrete, stochastic, and nonlinear dynamical functions. Then, we employ a data-driven identification method, the Koopman operator, to approximate these functions, and propose two interpretable representations. Based on these interpretable representations, we develop a rigorous mathematical approach to evaluate the generalizability of DRL algorithms. This approach is formulated using the spectral feature analysis of the Koopman operator, leveraging the H_\infty norm. Finally, we apply this generalization analysis to compare the soft actor-critic method, widely recognized as a robust DRL approach, against the proximal policy optimization algorithm for an unmanned aerial vehicle-assisted mmWave wireless communication scenario.
Authors: Fatima J. Sarmin, Atiquer R. Rahman, Christopher J. Henry, Noman Mohammed
Abstract: Sharing of tabular data containing valuable but private information is limited due to legal and ethical issues. Synthetic data could be an alternative solution to this sharing problem, as it is artificially generated by machine learning algorithms and tries to capture the underlying data distribution. However, machine learning models are not free from memorization and may introduce biases, as they rely on training data. Producing synthetic data that preserves privacy and fairness while maintaining utility close to the real data is a challenging task. This research simultaneously addresses both the privacy and fairness aspects of synthetic data, an area not explored by other studies. In this work, we present PF-WGAN, a privacy-preserving, fair synthetic tabular data generator based on the WGAN-GP model. We have modified the original WGAN-GP by adding privacy and fairness constraints forcing it to produce privacy-preserving fair data. This approach will enable the publication of datasets that protect individual's privacy and remain unbiased toward any particular group. We compared the results with three state-of-the-art synthetic data generator models in terms of utility, privacy, and fairness across four different datasets. We found that the proposed model exhibits a more balanced trade-off among utility, privacy, and fairness.
Authors: Boris N. Slautin, Utkarsh Pratiush, Doru C. Lupascu, Maxim A. Ziatdinov, Sergei V. Kalinin
Abstract: We introduce a Deep Kernel Learning Variational Autoencoder (VAE-DKL) framework that integrates the generative power of a Variational Autoencoder (VAE) with the predictive nature of Deep Kernel Learning (DKL). The VAE learns a latent representation of high-dimensional data, enabling the generation of novel structures, while DKL refines this latent space by structuring it in alignment with target properties through Gaussian Process (GP) regression. This approach preserves the generative capabilities of the VAE while enhancing its latent space for GP-based property prediction. We evaluate the framework on two datasets: a structured card dataset with predefined variational factors and the QM9 molecular dataset, where enthalpy serves as the target function for optimization. The model demonstrates high-precision property prediction and enables the generation of novel out-of-training subset structures with desired characteristics. The VAE-DKL framework offers a promising approach for high-throughput material discovery and molecular design, balancing structured latent space organization with generative flexibility.
Authors: Yiming Xu, Bin Shi, Zhen Peng, Huixiang Liu, Bo Dong, Chen Chen
Abstract: The development and evaluation of graph neural networks (GNNs) generally follow the independent and identically distributed (i.i.d.) assumption. Yet this assumption is often untenable in practice due to the uncontrollable data generation mechanism. In particular, when the data distribution shows a significant shift, most GNNs would fail to produce reliable predictions and may even make decisions randomly. One of the most promising solutions to improve the model generalization is to pick out causal invariant parts in the input graph. Nonetheless, we observe a significant distribution gap between the causal parts learned by existing methods and the ground truth, leading to undesirable performance. In response to the above issues, this paper presents GPro, a model that learns graph causal invariance with progressive inference. Specifically, the complicated graph causal invariant learning is decomposed into multiple intermediate inference steps from easy to hard, and the perception of GPro is continuously strengthened through a progressive inference process to extract causal features that are stable to distribution shifts. We also enlarge the training distribution by creating counterfactual samples to enhance the capability of the GPro in capturing the causal invariant parts. Extensive experiments demonstrate that our proposed GPro outperforms the state-of-the-art methods by 4.91% on average. For datasets with more severe distribution shifts, the performance improvement can be up to 6.86%.
Authors: Hayden McAlister, Anthony Robins, Lech Szymanski
Abstract: We extend the existing work on Hopfield network state classification, employing more complex models that remain interpretable, such as densely-connected feed-forward deep neural networks and support vector machines. The states of the Hopfield network can be grouped into several classes, including learned (those presented during training), spurious (stable states that were not learned), and prototype (stable states that were not learned but are representative for a subset of learned states). It is often useful to determine to what class a given state belongs to; for example to ignore spurious states when retrieving from the network. Previous research has approached the state classification task with simple linear methods, most notably the stability ratio. We deepen the research on classifying states from prototype-regime Hopfield networks, investigating how varying the factors strengthening prototypes influences the state classification task. We study the generalizability of different classification models when trained on states derived from different prototype tasks -- for example, can a network trained on a Hopfield network with 10 prototypes classify states from a network with 20 prototypes? We find that simple models often outperform the stability ratio while remaining interpretable. These models require surprisingly little training data and generalize exceptionally well to states generated by a range of Hopfield networks, even those that were trained on exceedingly different datasets.
Authors: Zakaria Shams Siam, Chaowen Guan, Chong Liu
Abstract: We study non-linear bandit optimization where the learner maximizes a black-box function with zeroth order function oracle, which has been successfully applied in many critical applications such as drug discovery and hyperparameter tuning. Existing works have showed that with the aid of quantum computing, it is possible to break the $\Omega(\sqrt{T})$ regret lower bound in classical settings and achieve the new $O(\mathrm{poly}\log T)$ upper bound. However, they usually assume that the objective function sits within the reproducing kernel Hilbert space and their algorithms suffer from the curse of dimensionality. In this paper, we propose the new Q-NLB-UCB algorithm which uses the novel parametric function approximation technique and enjoys performance improvement due to quantum fast-forward and quantum Monte Carlo mean estimation. We prove that the regret bound of Q-NLB-UCB is not only $O(\mathrm{poly}\log T)$ but also input dimension-free, making it applicable for high-dimensional tasks. At the heart of our analyses are a new quantum regression oracle and a careful construction of parameter uncertainty region. Our algorithm is also validated for its efficiency on both synthetic and real-world tasks.
Authors: Peter Halmos, Julian Gold, Xinhao Liu, Benjamin J. Raphael
Abstract: Optimal transport (OT) has enjoyed great success in machine-learning as a principled way to align datasets via a least-cost correspondence. This success was driven in large part by the runtime efficiency of the Sinkhorn algorithm [Cuturi 2013], which computes a coupling between points from two datasets. However, Sinkhorn has quadratic space complexity in the number of points, limiting the scalability to larger datasets. Low-rank OT achieves linear-space complexity, but by definition, cannot compute a one-to-one correspondence between points. When the optimal transport problem is an assignment problem between datasets then the optimal mapping, known as the Monge map, is guaranteed to be a bijection. In this setting, we show that the factors of an optimal low-rank coupling co-cluster each point with its image under the Monge map. We leverage this invariant to derive an algorithm, Hierarchical Refinement (HiRef), that dynamically constructs a multiscale partition of a dataset using low-rank OT subproblems, culminating in a bijective coupling. Hierarchical Refinement uses linear space and has log-linear runtime, retaining the space advantage of low-rank OT while overcoming its limited resolution. We demonstrate the advantages of Hierarchical Refinement on several datasets, including ones containing over a million points, scaling full-rank OT to problems previously beyond Sinkhorn's reach.
Authors: Shangshang Yang, Congyi Nai, Xinyan Liu, Weidong Li, Jie Chao, Jingnan Wang, Leyi Wang, Xichen Li, Xi Chen, Bo Lu, Ziniu Xiao, Niklas Boers, Huiling Yuan, Baoxiang Pan
Abstract: Machine learning models have shown great success in predicting weather up to two weeks ahead, outperforming process-based benchmarks. However, existing approaches mostly focus on the prediction task, and do not incorporate the necessary data assimilation. Moreover, these models suffer from error accumulation in long roll-outs, limiting their applicability to seasonal predictions or climate projections. Here, we introduce Generative Assimilation and Prediction (GAP), a unified deep generative framework for assimilation and prediction of both weather and climate. By learning to quantify the probabilistic distribution of atmospheric states under observational, predictive, and external forcing constraints, GAP excels in a broad range of weather-climate related tasks, including data assimilation, seamless prediction, and climate simulation. In particular, GAP is competitive with state-of-the-art ensemble assimilation, probabilistic weather forecast and seasonal prediction, yields stable millennial simulations, and reproduces climate variability from daily to decadal time scales.
Authors: Erfan Entezami, Ali Naseh
Abstract: Reinforcement learning has shown remarkable performance in aligning language models with human preferences, leading to the rise of attention towards developing RLHF platforms. These platforms enable users to fine-tune models without requiring any expertise in developing complex machine learning algorithms. While these platforms offer useful features such as reward modeling and RLHF fine-tuning, their security and reliability remain largely unexplored. Given the growing adoption of RLHF and open-source RLHF frameworks, we investigate the trustworthiness of these systems and their potential impact on behavior of LLMs. In this paper, we present an attack targeting publicly available RLHF tools. In our proposed attack, an adversarial RLHF platform corrupts the LLM alignment process by selectively manipulating data samples in the preference dataset. In this scenario, when a user's task aligns with the attacker's objective, the platform manipulates a subset of the preference dataset that contains samples related to the attacker's target. This manipulation results in a corrupted reward model, which ultimately leads to the misalignment of the language model. Our results demonstrate that such an attack can effectively steer LLMs toward undesirable behaviors within the targeted domains. Our work highlights the critical need to explore the vulnerabilities of RLHF platforms and their potential to cause misalignment in LLMs during the RLHF fine-tuning process.
Authors: Andy Dong, Wei-Ning Chen, Ayfer Ozgur
Abstract: We study how inherent randomness in the training process -- where each sample (or client in federated learning) contributes only to a randomly selected portion of training -- can be leveraged for privacy amplification. This includes (1) data partitioning, where a sample participates in only a subset of training iterations, and (2) model partitioning, where a sample updates only a subset of the model parameters. We apply our framework to model parallelism in federated learning, where each client updates a randomly selected subnetwork to reduce memory and computational overhead, and show that existing methods, e.g. model splitting or dropout, provide a significant privacy amplification gain not captured by previous privacy analysis techniques. Additionally, we introduce Balanced Iteration Subsampling, a new data partitioning method where each sample (or client) participates in a fixed number of training iterations. We show that this method yields stronger privacy amplification than Poisson (i.i.d.) sampling of data (or clients). Our results demonstrate that randomness in the training process, which is structured rather than i.i.d. and interacts with data in complex ways, can be systematically leveraged for significant privacy amplification.
Authors: Xihan Qin, Li Liao
Abstract: Comorbidity, the co-occurrence of multiple medical conditions in a single patient, profoundly impacts disease management and outcomes. Understanding these complex interconnections is crucial, especially in contexts where comorbidities exacerbate outcomes. Leveraging insights from the human interactome (HI) and advancements in graph-based methodologies, this study introduces Transformer with Subgraph Positional Encoding (TSPE) for disease comorbidity prediction. Inspired by Biologically Supervised Embedding (BSE), TSPE employs Transformer's attention mechanisms and Subgraph Positional Encoding (SPE) to capture interactions between nodes and disease associations. Our proposed SPE proves more effective than LPE, as used in Dwivedi et al.'s Graph Transformer, underscoring the importance of integrating clustering and disease-specific information for improved predictive accuracy. Evaluated on real clinical benchmark datasets (RR0 and RR1), TSPE demonstrates substantial performance enhancements over the state-of-the-art method, achieving up to 28.24% higher ROC AUC and 4.93% higher accuracy. This method shows promise for adaptation to other complex graph-based tasks and applications. The source code is available in the GitHub repository at: https://github.com/xihan-qin/TSPE-GraphTransformer.
Authors: Ikechukwu Uchendu, Jason Jabbour, Korneel Van den Berghe, Joel Runevic, Matthew Stewart, Jeffrey Ma, Srivatsan Krishnan, Izzeddin Gur, Austin Huang, Colton Bishop, Paige Bailey, Wenjie Jiang, Ebrahim M. Songhori, Sergio Guadarrama, Jie Tan, Jordan K. Terry, Aleksandra Faust, Vijay Janapa Reddi
Abstract: Autonomous agents and systems cover a number of application areas, from robotics and digital assistants to combinatorial optimization, all sharing common, unresolved research challenges. It is not sufficient for agents to merely solve a given task; they must generalize to out-of-distribution tasks, perform reliably, and use hardware resources efficiently during training and inference, among other requirements. Several methods, such as reinforcement learning and imitation learning, are commonly used to tackle these problems, each with different trade-offs. However, there is a lack of benchmarking suites that define the environments, datasets, and metrics which can be used to provide a meaningful way for the community to compare progress on applying these methods to real-world problems. We introduce A2Perf--a benchmark with three environments that closely resemble real-world domains: computer chip floorplanning, web navigation, and quadruped locomotion. A2Perf provides metrics that track task performance, generalization, system resource efficiency, and reliability, which are all critical to real-world applications. Using A2Perf, we demonstrate that web navigation agents can achieve latencies comparable to human reaction times on consumer hardware, reveal reliability trade-offs between algorithms for quadruped locomotion, and quantify the energy costs of different learning approaches for computer chip-design. In addition, we propose a data cost metric to account for the cost incurred acquiring offline data for imitation learning and hybrid algorithms, which allows us to better compare these approaches. A2Perf also contains several standard baselines, enabling apples-to-apples comparisons across methods and facilitating progress in real-world autonomy. As an open-source benchmark, A2Perf is designed to remain accessible, up-to-date, and useful to the research community over the long term.
Authors: Ashwin Viswanathan Kannan, Johnson P Thomas, Abhimanyu Mukerji
Abstract: The exponential rise in data generation has led to vast, heterogeneous datasets crucial for predictive analytics and decision-making. Ensuring data quality and semantic integrity remains a challenge. This paper presents a brain-inspired distributed cognitive framework that integrates deep learning with Hopfield networks to identify and link semantically related attributes across datasets. Modeled on the dual-hemisphere functionality of the human brain, the right hemisphere assimilates new information while the left retrieves learned representations for association. Our architecture, implemented on MapReduce with Hadoop Distributed File System (HDFS), leverages deep Hopfield networks as an associative memory mechanism to enhance recall of frequently co-occurring attributes and dynamically adjust relationships based on evolving data patterns. Experiments show that associative imprints in Hopfield memory are reinforced over time, ensuring linked datasets remain contextually meaningful and improving data disambiguation and integration accuracy. Our results indicate that combining deep Hopfield networks with distributed cognitive processing offers a scalable, biologically inspired approach to managing complex data relationships in large-scale environments.
Authors: Tao Feng, Jie Zhang, Xiangjian Li, Rong Huang, Huashan Liu, Zhijie Wang
Abstract: Federated Learning (FL) stands as a prominent distributed learning paradigm among multiple clients to achieve a unified global model without privacy leakage. In contrast to FL, Personalized federated learning aims at serving for each client in achieving persoanlized model. However, previous FL frameworks have grappled with a dilemma: the choice between developing a singular global model at the server to bolster globalization or nurturing personalized model at the client to accommodate personalization. Instead of making trade-offs, this paper commences its discourse from the pre-trained initialization, obtaining resilient global information and facilitating the development of both global and personalized models. Specifically, we propose a novel method called WarmFed to achieve this. WarmFed customizes Warm-start through personalized diffusion models, which are generated by local efficient fine-tunining (LoRA). Building upon the Warm-Start, we advance a server-side fine-tuning strategy to derive the global model, and propose a dynamic self-distillation (DSD) to procure more resilient personalized models simultaneously. Comprehensive experiments underscore the substantial gains of our approach across both global and personalized models, achieved within just one-shot and five communication(s).
Authors: Tan-Hanh Pham, Jingchen Bi, Rodrigo Mesa-Arangom, Kim-Doang Nguyen
Abstract: Comprehensive forecasts of space tourism demand are crucial for businesses to optimize strategies and customer experiences in this burgeoning industry. Traditional methods struggle to capture the complex factors influencing an individual's decision to travel to space. In this paper, we propose an explainable and trustworthy artificial intelligence framework to address the challenge of predicting space tourism demand by following the National Institute of Standards and Technology guidelines. We develop a novel machine learning network, called SpaceNet, capable of learning wide-range dependencies in data and allowing us to analyze the relationships between various factors such as age, income, and risk tolerance. We investigate space travel demand in the US, categorizing it into four types: no travel, moon travel, suborbital, and orbital travel. To this end, we collected 1860 data points in many states and cities with different ages and then conducted our experiment with the data. From our experiments, the SpaceNet achieves an average ROC-AUC of 0.82 $\pm$ 0.088, indicating strong classification performance. Our investigation demonstrated that travel price, age, annual income, gender, and fatality probability are important features in deciding whether a person wants to travel or not. Beyond demand forecasting, we use explainable AI to provide interpretation for the travel-type decisions of an individual, offering insights into the factors driving interest in space travel, which is not possible with traditional classification methods. This knowledge enables businesses to tailor marketing strategies and optimize service offerings in this rapidly evolving market. To the best of our knowledge, this is the first work to implement an explainable and interpretable AI framework for investigating the factors influencing space tourism.
Authors: Shi Li
Abstract: Deep Learning has emerged as one of the most significant innovations in machine learning. However, a notable limitation of this field lies in the ``black box" decision-making processes, which have led to skepticism within groups like healthcare and scientific communities regarding its applicability. In response, this study introduces a interpretable approach using Neural Ordinary Differential Equations (NODEs), a category of neural network models that exploit the dynamics of differential equations for representation learning. Leveraging their foundation in differential equations, we illustrate the capability of these models to continuously process textual data, marking the first such model of its kind, and thereby proposing a promising direction for future research in this domain. The primary objective of this research is to propose a novel architecture for groups like healthcare that require the predictive capabilities of deep learning while emphasizing the importance of model transparency demonstrated in NODEs.
Authors: Runze Wang, Mingqi Yang, Yanming Shen
Abstract: While Large Language Models (LLMs) have shown exceptional generalization capabilities, their ability to process graph data, such as molecular structures, remains limited. To bridge this gap, this paper proposes Graph2Token, an efficient solution that aligns graph tokens to LLM tokens. The key idea is to represent a graph token with the LLM token vocabulary, without fine-tuning the LLM backbone. To achieve this goal, we first construct a molecule-text paired dataset from multisources, including CHEBI and HMDB, to train a graph structure encoder, which reduces the distance between graphs and texts representations in the feature space. Then, we propose a novel alignment strategy that associates a graph token with LLM tokens. To further unleash the potential of LLMs, we collect molecular IUPAC name identifiers, which are incorporated into the LLM prompts. By aligning molecular graphs as special tokens, we can activate LLM generalization ability to molecular few-shot learning. Extensive experiments on molecular classification and regression tasks demonstrate the effectiveness of our proposed Graph2Token.
Authors: Jinwoo Lim, Suhyun Kim, Soo-Mook Moon
Abstract: Backward error analysis allows finding a modified loss function, which the parameter updates really follow under the influence of an optimization method. The additional loss terms included in this modified function is called implicit regularizer. In this paper, we attempt to find the implicit regularizer for various federated learning algorithms on non-IID data distribution, and explain why each method shows different convergence behavior. We first show that the implicit regularizer of FedAvg disperses the gradient of each client from the average gradient, thus increasing the gradient variance. We also empirically show that the implicit regularizer hampers its convergence. Similarly, we compute the implicit regularizers of FedSAM and SCAFFOLD, and explain why they converge better. While existing convergence analyses focus on pointing out the advantages of FedSAM and SCAFFOLD, our approach can explain their limitations in complex non-convex settings. In specific, we demonstrate that FedSAM can partially remove the bias in the first-order term of the implicit regularizer in FedAvg, whereas SCAFFOLD can fully eliminate the bias in the first-order term, but not in the second-order term. Consequently, the implicit regularizer can provide a useful insight on the convergence behavior of federated learning from a different theoretical perspective.
Authors: Runlong Yu, Shengyu Chen, Yiqun Xie, Xiaowei Jia
Abstract: Modeling environmental ecosystems is essential for effective resource management, sustainable development, and understanding complex ecological processes. However, traditional methods frequently struggle with the inherent complexity, interconnectedness, and limited data of such systems. Foundation models, with their large-scale pre-training and universal representations, offer transformative opportunities by integrating diverse data sources, capturing spatiotemporal dependencies, and adapting to a broad range of tasks. This survey presents a comprehensive overview of foundation model applications in environmental science, highlighting advancements in forward prediction, data generation, data assimilation, downscaling, model ensembling, and decision-making across domains. We also detail the development process of these models, covering data collection, architecture design, training, tuning, and evaluation. By showcasing these emerging methods, we aim to foster interdisciplinary collaboration and advance the integration of cutting-edge machine learning for sustainable solutions in environmental science.
Authors: Rylan Schaeffer, Joshua Kazdan, Alvan Caleb Arulandu, Sanmi Koyejo
Abstract: The proliferation of AI-generated content online has fueled concerns over \emph{model collapse}, a degradation in future generative models' performance when trained on synthetic data generated by earlier models. Industry leaders, premier research journals and popular science publications alike have prophesied catastrophic societal consequences stemming from model collapse. In this position piece, we contend this widespread narrative fundamentally misunderstands the scientific evidence. We highlight that research on model collapse actually encompasses eight distinct and at times conflicting definitions of model collapse, and argue that inconsistent terminology within and between papers has hindered building a comprehensive understanding of model collapse. To assess how significantly different interpretations of model collapse threaten future generative models, we posit what we believe are realistic conditions for studying model collapse and then conduct a rigorous assessment of the literature's methodologies through this lens. While we leave room for reasonable disagreement, our analysis of research studies, weighted by how faithfully each study matches real-world conditions, leads us to conclude that certain predicted claims of model collapse rely on assumptions and conditions that poorly match real-world conditions, and in fact several prominent collapse scenarios are readily avoidable. Altogether, this position paper argues that model collapse has been warped from a nuanced multifaceted consideration into an oversimplified threat, and that the evidence suggests specific harms more likely under society's current trajectory have received disproportionately less attention.
Authors: Alexander Kolpakov, Igor Rivin
Abstract: DiRe-JAX is a new dimensionality reduction toolkit designed to address some of the challenges faced by traditional methods like UMAP and tSNE such as loss of global structure and computational efficiency. Built on the JAX framework, DiRe leverages modern hardware acceleration to provide an efficient, scalable, and interpretable solution for visualizing complex data structures, and for quantitative analysis of lower-dimensional embeddings. The toolkit shows considerable promise in preserving both local and global structures within the data as compare to state-of-the-art UMAP and tSNE implementations. This makes it suitable for a wide range of applications in machine learning, bioinformatics, and data science.
Authors: Jiang Zhang, Rohan Xavier Sequeira, Konstantinos Psounis
Abstract: Specialized machine learning (ML) models tailored to users needs and requests are increasingly being deployed on smart devices with cameras, to provide personalized intelligent services taking advantage of camera data. However, two primary challenges hinder the training of such models: the lack of publicly available labeled data suitable for specialized tasks and the inaccessibility of labeled private data due to concerns about user privacy. To address these challenges, we propose a novel system SpinML, where the server generates customized Synthetic image data to Privately traIN a specialized ML model tailored to the user request, with the usage of only a few sanitized reference images from the user. SpinML offers users fine-grained, object-level control over the reference images, which allows user to trade between the privacy and utility of the generated synthetic data according to their privacy preferences. Through experiments on three specialized model training tasks, we demonstrate that our proposed system can enhance the performance of specialized models without compromising users privacy preferences.
Authors: Nick Winovich, Mitchell Daneker, Lu Lu, Guang Lin
Abstract: In this work, we develop a method for uncertainty quantification in deep operator networks (DeepONets) using predictive uncertainty estimates calibrated to model errors observed during training. The uncertainty framework operates using a single network, in contrast to existing ensemble approaches, and introduces minimal overhead during training and inference. We also introduce an optimized implementation for DeepONet inference (reducing evaluation times by a factor of five) to provide models well-suited for real-time applications. We evaluate the uncertainty-equipped models on a series of partial differential equation (PDE) problems, and show that the model predictions are unbiased, non-skewed, and accurately reproduce solutions to the PDEs. To assess how well the models generalize, we evaluate the network predictions and uncertainty estimates on in-distribution and out-of-distribution test datasets. We find the predictive uncertainties accurately reflect the observed model errors over a range of problems with varying complexity; simpler out-of-distribution examples are assigned low uncertainty estimates, consistent with the observed errors, while more complex out-of-distribution examples are properly assigned higher uncertainties. We also provide a statistical analysis of the predictive uncertainties and verify that these estimates are well-aligned with the observed error distributions at the tail-end of training. Finally, we demonstrate how predictive uncertainties can be used within an active learning framework to yield improvements in accuracy and data-efficiency for outer-loop optimization procedures.
Authors: Sushant Vijayan, Zhe Feng, Swati Padmanabhan, Karthikeyan Shanmugam, Arun Suggala, Di Wang
Abstract: We consider the problem of bidding in online advertising, where an advertiser aims to maximize value while adhering to budget and Return-on-Spend (RoS) constraints. Unlike prior work that assumes knowledge of the value generated by winning each impression ({e.g.,} conversions), we address the more realistic setting where the advertiser must simultaneously learn the optimal bidding strategy and the value of each impression opportunity. This introduces a challenging exploration-exploitation dilemma: the advertiser must balance exploring different bids to estimate impression values with exploiting current knowledge to bid effectively. To address this, we propose a novel Upper Confidence Bound (UCB)-style algorithm that carefully manages this trade-off. Via a rigorous theoretical analysis, we prove that our algorithm achieves $\widetilde{O}(\sqrt{T\log(|\mathcal{B}|T)})$ regret and constraint violation, where $T$ is the number of bidding rounds and $\mathcal{B}$ is the domain of possible bids. This establishes the first optimal regret and constraint violation bounds for bidding in the online setting with unknown impression values. Moreover, our algorithm is computationally efficient and simple to implement. We validate our theoretical findings through experiments on synthetic data, demonstrating that our algorithm exhibits strong empirical performance compared to existing approaches.
Authors: Attila Lischka, Simon Rauch, Oliver Stritzel
Abstract: In the past years, predictive process monitoring (PPM) techniques based on artificial neural networks have evolved as a method to monitor the future behavior of business processes. Existing approaches mostly focus on interpreting the processes as sequences, so-called traces, and feeding them to neural architectures designed to operate on sequential data such as recurrent neural networks (RNNs) or transformers. In this study, we investigate an alternative way to perform PPM: by transforming each process in its directly-follows-graph (DFG) representation we are able to apply graph neural networks (GNNs) for the prediction tasks. By this, we aim to develop models that are more suitable for complex processes that are long and contain an abundance of loops. In particular, we present different ways to create DFG representations depending on the particular GNN we use. The tested GNNs range from classical node-based to novel edge-based architectures. Further, we investigate the possibility of using multi-graphs. By these steps, we aim to design graph representations that minimize the information loss when transforming traces into graphs.
Authors: Binxu Wang
Abstract: We developed an analytical framework for understanding how the learned distribution evolves during diffusion model training. Leveraging the Gaussian equivalence principle, we derived exact solutions for the gradient-flow dynamics of weights in one- or two-layer linear denoiser settings with arbitrary data. Remarkably, these solutions allowed us to derive the generated distribution in closed form and its KL divergence through training. These analytical results expose a pronounced power-law spectral bias, i.e., for weights and distributions, the convergence time of a mode follows an inverse power law of its variance. Empirical experiments on both Gaussian and image datasets demonstrate that the power-law spectral bias remains robust even when using deeper or convolutional architectures. Our results underscore the importance of the data covariance in dictating the order and rate at which diffusion models learn different modes of the data, providing potential explanations for why earlier stopping could lead to incorrect details in image generative models.
Authors: Shenzhi Yang, Jun Xia, Jingbo Zhou, Xingkai Yao, Xiaofang Zhang
Abstract: Aggregating information from neighboring nodes benefits graph neural networks (GNNs) in semi-supervised node classification tasks. Nevertheless, this mechanism also renders nodes susceptible to the influence of their neighbors. For instance, this will occur when the neighboring nodes are imbalanced or the neighboring nodes contain noise, which can even affect the GNN's ability to generalize out of distribution. We find that ensuring the consistency of the norm for node representations can significantly reduce the impact of these two issues on GNNs. To this end, we propose a regularized optimization method called NodeReg that enforces the consistency of node representation norms. This method is simple but effective and satisfies Lipschitz continuity, thus facilitating stable optimization and significantly improving semi-supervised node classification performance under the above two scenarios. To illustrate, in the imbalance scenario, when training a GCN with an imbalance ratio of 0.1, NodeReg outperforms the most competitive baselines by 1.4%-25.9% in F1 score across five public datasets. Similarly, in the distribution shift scenario, NodeReg outperforms the most competitive baseline by 1.4%-3.1% in accuracy.
Authors: Yue Hou, He Zhu, Ruomei Liu, Yingke Su, Jinxiang Xia, Junran Wu, Ke Xu
Abstract: With the emerging of huge amount of unlabeled data, unsupervised out-of-distribution (OOD) detection is vital for ensuring the reliability of graph neural networks (GNNs) by identifying OOD samples from in-distribution (ID) ones during testing, where encountering novel or unknown data is inevitable. Existing methods often suffer from compromised performance due to redundant information in graph structures, which impairs their ability to effectively differentiate between ID and OOD data. To address this challenge, we propose SEGO, an unsupervised framework that integrates structural entropy into OOD detection regarding graph classification. Specifically, within the architecture of contrastive learning, SEGO introduces an anchor view in the form of coding tree by minimizing structural entropy. The obtained coding tree effectively removes redundant information from graphs while preserving essential structural information, enabling the capture of distinct graph patterns between ID and OOD samples. Furthermore, we present a multi-grained contrastive learning scheme at local, global, and tree levels using triplet views, where coding trees with essential information serve as the anchor view. Extensive experiments on real-world datasets validate the effectiveness of SEGO, demonstrating superior performance over state-of-the-art baselines in OOD detection. Specifically, our method achieves the best performance on 9 out of 10 dataset pairs, with an average improvement of 3.7\% on OOD detection datasets, significantly surpassing the best competitor by 10.8\% on the FreeSolv/ToxCast dataset pair.
Authors: Elizabeth Bates, Chris Hicks, Vasilios Mavroudis
Abstract: The last few years has seen an explosion of interest in autonomous cyber defence agents based on deep reinforcement learning. Such agents are typically trained in a cyber gym environment, also known as a cyber simulator, at least 32 of which have already been built. Most, if not all cyber gyms provide dense "scaffolded" reward functions which combine many penalties or incentives for a range of (un)desirable states and costly actions. Whilst dense rewards help alleviate the challenge of exploring complex environments, yielding seemingly effective strategies from relatively few environment steps; they are also known to bias the solutions an agent can find, potentially towards suboptimal solutions. Sparse rewards could offer preferable or more effective solutions and have been overlooked by cyber gyms to date. In this work we set out to evaluate whether sparse reward functions might enable training more effective cyber defence agents. Towards this goal we first break down several evaluation limitations in existing work by proposing a ground truth evaluation score that goes beyond the standard RL paradigm used to train and evaluate agents. By adapting a well-established cyber gym to accommodate our methodology and ground truth score, we propose and evaluate two sparse reward mechanisms and compare them with a typical dense reward. Our evaluation considers a range of network sizes, from 2 to 50 nodes, and both reactive and proactive defensive actions. Our results show that sparse rewards, particularly positive reinforcement for an uncompromised network state, enable the training of more effective cyber defence agents. Furthermore, we show that sparse rewards provide more stable training than dense rewards, and that both effectiveness and training stability are robust to a variety of cyber environment considerations.
Authors: Runlin Lei, Jiarui Ji, Haipeng Ding, Lu Yi, Zhewei Wei, Yongchao Liu, Chuntao Hong
Abstract: With the rise of large language models (LLMs), there has been growing interest in Graph Foundation Models (GFMs) for graph-based tasks. By leveraging LLMs as predictors, GFMs have demonstrated impressive generalizability across various tasks and datasets. However, existing research on LLMs as predictors has predominantly focused on static graphs, leaving their potential in dynamic graph prediction unexplored. In this work, we pioneer using LLMs for predictive tasks on dynamic graphs. We identify two key challenges: the constraints imposed by context length when processing large-scale historical data and the significant variability in domain characteristics, both of which complicate the development of a unified predictor. To address these challenges, we propose the GraphAgent-Dynamic (GAD) Framework, a multi-agent system that leverages collaborative LLMs. In contrast to using a single LLM as the predictor, GAD incorporates global and local summary agents to generate domain-specific knowledge, enhancing its transferability across domains. Additionally, knowledge reflection agents enable adaptive updates to GAD's knowledge, maintaining a unified and self-consistent architecture. In experiments, GAD demonstrates performance comparable to or even exceeds that of full-supervised graph neural networks without dataset-specific training. Finally, to enhance the task-specific performance of LLM-based predictors, we discuss potential improvements, such as dataset-specific fine-tuning to LLMs. By developing tailored strategies for different tasks, we provide new insights for the future design of LLM-based predictors.
Authors: Saurabh Kumar, Jacob Buckman, Carles Gelada, Sean Zhang
Abstract: Transformers with linear attention offer significant computational advantages over softmax-based transformers but often suffer from degraded performance. The symmetric power (sympow) transformer, a particular type of linear transformer, addresses some of this performance gap by leveraging symmetric tensor embeddings, achieving comparable performance to softmax transformers. However, the finite capacity of the recurrent state in sympow transformers limits their ability to retain information, leading to performance degradation when scaling the training or evaluation context length. To address this issue, we propose the conformal-sympow transformer, which dynamically frees up capacity using data-dependent multiplicative gating and adaptively stores information using data-dependent rotary embeddings. Preliminary experiments on the LongCrawl64 dataset demonstrate that conformal-sympow overcomes the limitations of sympow transformers, achieving robust performance across scaled training and evaluation contexts.
Authors: Jiayi Zhang, Yiming Zhang, Yuan Zheng, Yuchen Wang, Jinjiang You, Yuchen Xu, Wenxing Jiang, Soumyabrata Dev
Abstract: Urban traffic optimization is critical for improving transportation efficiency and alleviating congestion, particularly in large-scale dynamic networks. Traditional methods, such as Dijkstra's and Floyd's algorithms, provide effective solutions in static settings, but they struggle with the spatial-temporal complexity of real-world traffic flows. In this work, we propose TrafficKAN-GCN, a hybrid deep learning framework combining Kolmogorov-Arnold Networks (KAN) with Graph Convolutional Networks (GCN), designed to enhance urban traffic flow optimization. By integrating KAN's adaptive nonlinear function approximation with GCN's spatial graph learning capabilities, TrafficKAN-GCN captures both complex traffic patterns and topological dependencies. We evaluate the proposed framework using real-world traffic data from the Baltimore Metropolitan area. Compared with baseline models such as MLP-GCN, standard GCN, and Transformer-based approaches, TrafficKAN-GCN achieves competitive prediction accuracy while demonstrating improved robustness in handling noisy and irregular traffic data. Our experiments further highlight the framework's ability to redistribute traffic flow, mitigate congestion, and adapt to disruptive events, such as the Francis Scott Key Bridge collapse. This study contributes to the growing body of work on hybrid graph learning for intelligent transportation systems, highlighting the potential of combining KAN and GCN for real-time traffic optimization. Future work will focus on reducing computational overhead and integrating Transformer-based temporal modeling for enhanced long-term traffic prediction. The proposed TrafficKAN-GCN framework offers a promising direction for data-driven urban mobility management, balancing predictive accuracy, robustness, and computational efficiency.
Authors: Akash Yadav, Eulalia Nualart
Abstract: Accurate time series prediction is challenging due to the inherent nonlinearity and sensitivity to initial conditions. We propose a novel approach that enhances neural network predictions through differential learning, which involves training models on both the original time series and its differential series. Specifically, we develop a differential long short-term memory (Diff-LSTM) network that uses a shared LSTM cell to simultaneously process both data streams, effectively capturing intrinsic patterns and temporal dynamics. Evaluated on the Mackey-Glass, Lorenz, and R\"ossler chaotic time series, as well as a real-world financial dataset from ACI Worldwide Inc., our results demonstrate that the Diff- LSTM network outperforms prevalent models such as recurrent neural networks, convolutional neural networks, and bidirectional and encoder-decoder LSTM networks in both short-term and long-term predictions. This framework offers a promising solution for enhancing time series prediction, even when comprehensive knowledge of the underlying dynamics of the time series is not fully available.
Authors: Xi Zhu, Haochen Xue, Ziwei Zhao, Wujiang Xu, Jingyuan Huang, Minghao Guo, Qifan Wang, Kaixiong Zhou, Yongfeng Zhang
Abstract: Text-Attributed Graphs (TAGs), where each node is associated with text descriptions, are ubiquitous in real-world scenarios. They typically exhibit distinctive structure and domain-specific knowledge, motivating the development of a Graph Foundation Model (GFM) that generalizes across diverse graphs and tasks. Despite large efforts to integrate Large Language Models (LLMs) and Graph Neural Networks (GNNs) for TAGs, existing approaches suffer from decoupled architectures with two-stage alignment, limiting their synergistic potential. Even worse, existing methods assign out-of-vocabulary (OOV) tokens to graph nodes, leading to graph-specific semantics, token explosion, and incompatibility with task-oriented prompt templates, which hinders cross-graph and cross-task transferability. To address these challenges, we propose PromptGFM, a versatile GFM for TAGs grounded in graph vocabulary learning. PromptGFM comprises two key components: (1) Graph Understanding Module, which explicitly prompts LLMs to replicate the finest GNN workflow within the text space, facilitating seamless GNN-LLM integration and elegant graph-text alignment; (2) Graph Inference Module, which establishes a language-based graph vocabulary ensuring expressiveness, transferability, and scalability, enabling readable instructions for LLM fine-tuning. Extensive experiments demonstrate our superiority and transferability across diverse graphs and tasks. The code is available at this: https://github.com/agiresearch/PromptGFM.
Authors: Ahmed E. Samy, Zekarias T. Kefato, Sarunas Girdzijauskas
Abstract: Link prediction is a crucial task in many downstream applications of graph machine learning. To this end, Graph Neural Network (GNN) is a widely used technique for link prediction, mainly in transductive settings, where the goal is to predict missing links between existing nodes. However, many real-life applications require an inductive setting that accommodates for new nodes, coming into an existing graph. Thus, recently inductive link prediction has attracted considerable attention, and a multi-layer perceptron (MLP) is the popular choice of most studies to learn node representations. However, these approaches have limited expressivity and do not fully capture the graph's structural signal. Therefore, in this work we propose LEAP, an inductive link prediction method based on LEArnable toPology augmentation. Unlike previous methods, LEAP models the inductive bias from both the structure and node features, and hence is more expressive. To the best of our knowledge, this is the first attempt to provide structural contexts for new nodes via learnable augmentation in inductive settings. Extensive experiments on seven real-world homogeneous and heterogeneous graphs demonstrates that LEAP significantly surpasses SOTA methods. The improvements are up to 22\% and 17\% in terms of AUC and average precision, respectively. The code and datasets are available on GitHub (https://github.com/AhmedESamy/LEAP/)
Authors: Afnan Sultan, Max Rausch-Dupont, Shahrukh Khan, Olga Kalinina, Andrea Volkamer, Dietrich Klakow
Abstract: Most of the current transformer-based chemical language models are pre-trained on millions to billions of molecules. However, the improvement from such scaling in dataset size is not confidently linked to improved molecular property prediction. The aim of this study is to investigate and overcome some of the limitations of transformer models in predicting molecular properties. Specifically, we examine the impact of pre-training dataset size and diversity on the performance of transformer models and investigate the use of domain adaptation as a technique for improving model performance. First, our findings indicate that increasing pretraining dataset size beyond 400K molecules from the GuacaMol dataset does not result in a significant improvement on four ADME endpoints, namely, solubility, permeability, microsomal stability, and plasma protein binding. Second, our results demonstrate that using domain adaptation by further training the transformer model on a small set of domain-relevant molecules, i.e., a few hundred to a few thousand, using multi-task regression of physicochemical properties was sufficient to significantly improve performance for three out of the four investigated ADME endpoints (P-value < 0.001). Finally, we observe that a model pre-trained on 400K molecules and domain adopted on a few hundred/thousand molecules performs similarly (P-value > 0.05) to more complicated transformer models like MolBERT(pre-trained on 1.3M molecules) and MolFormer (pre-trained on 100M molecules). A comparison to a random forest model trained on basic physicochemical properties showed similar performance to the examined transformer models. We believe that current transformer models can be improved through further systematic analysis of pre-training and downstream data, pre-training objectives, and scaling laws, ultimately leading to better and more helpful models.
Authors: Daniel Dold, Julius Kobialka, Nicolai Palm, Emanuel Sommer, David R\"ugamer, Oliver D\"urr
Abstract: Understanding the structure of neural network loss surfaces, particularly the emergence of low-loss tunnels, is critical for advancing neural network theory and practice. In this paper, we propose a novel approach to directly embed loss tunnels into the loss landscape of neural networks. Exploring the properties of these loss tunnels offers new insights into their length and structure and sheds light on some common misconceptions. We then apply our approach to Bayesian neural networks, where we improve subspace inference by identifying pitfalls and proposing a more natural prior that better guides the sampling procedure.
Authors: Vipul Garg, Ishita Thakre, Sayan Ranu
Abstract: Model merging has gained prominence in machine learning as a method to integrate multiple trained models into a single model without accessing the original training data. While existing approaches have demonstrated success in domains such as computer vision and NLP, their application to Graph Neural Networks (GNNs) remains unexplored. These methods often rely on the assumption of shared initialization, which is seldom applicable to GNNs. In this work, we undertake the first benchmarking study of model merging algorithms for GNNs, revealing their limited effectiveness in this context. To address these challenges, we propose GNNMerge, which utilizes a task-agnostic node embedding alignment strategy to merge GNNs. Furthermore, we establish that under a mild relaxation, the proposed optimization objective admits direct analytical solutions for widely used GNN architectures, significantly enhancing its computational efficiency. Empirical evaluations across diverse datasets, tasks, and architectures establish GNNMerge to be up to 24% more accurate than existing methods while delivering over 2 orders of magnitude speed-up compared to training from scratch.
Authors: Muhammet Hevesli, Abegaz Mohammed Seid, Aiman Erbad, Mohamed Abdallah
Abstract: Mobile edge computing (MEC)-enabled air-ground networks are a key component of 6G, employing aerial base stations (ABSs) such as unmanned aerial vehicles (UAVs) and high-altitude platform stations (HAPS) to provide dynamic services to ground IoT devices (IoTDs). These IoTDs support real-time applications (e.g., multimedia and Metaverse services) that demand high computational resources and strict quality of service (QoS) guarantees in terms of latency and task queue management. Given their limited energy and processing capabilities, IoTDs rely on UAVs and HAPS to offload tasks for distributed processing, forming a multi-tier MEC system. This paper tackles the overall energy minimization problem in MEC-enabled air-ground integrated networks (MAGIN) by jointly optimizing UAV trajectories, computing resource allocation, and queue-aware task offloading decisions. The optimization is challenging due to the nonconvex, nonlinear nature of this hierarchical system, which renders traditional methods ineffective. We reformulate the problem as a multi-agent Markov decision process (MDP) with continuous action spaces and heterogeneous agents, and propose a novel variant of multi-agent proximal policy optimization with a Beta distribution (MAPPO-BD) to solve it. Extensive simulations show that MAPPO-BD outperforms baseline schemes, achieving superior energy savings and efficient resource management in MAGIN while meeting queue delay and edge computing constraints.
Authors: Hanyu Duan, Yi Yang, Ahmed Abbasi, Kar Yan Tam
Abstract: Predictive machine learning models are widely used in customer relationship management (CRM) to forecast customer behaviors and support decision-making. However, the dynamic nature of customer behaviors often results in significant distribution shifts between training data and serving data, leading to performance degradation in predictive models. Domain generalization, which aims to train models that can generalize to unseen environments without prior knowledge of their distributions, has become a critical area of research. In this work, we propose a novel domain generalization method tailored to handle complex distribution shifts, encompassing both covariate and concept shifts. Our method builds upon the Distributionally Robust Optimization framework, optimizing model performance over a set of hypothetical worst-case distributions rather than relying solely on the training data. Through simulation experiments, we demonstrate the working mechanism of the proposed method. We also conduct experiments on a real-world customer churn dataset, and validate its effectiveness in both temporal and spatial generalization settings. Finally, we discuss the broader implications of our method for advancing Information Systems (IS) design research, particularly in building robust predictive models for dynamic managerial environments.
Authors: Eden Saig, Nir Rosenfeld
Abstract: When users decide whether to use a system based on the quality of predictions they receive, learning has the capacity to shape the population of users it serves - for better or worse. This work aims to study the long-term implications of this process through the lens of evolutionary game theory. We introduce and study evolutionary prediction games, designed to capture the role of learning as a driver of natural selection between groups of users, and hence a determinant of evolutionary outcomes. Our main theoretical results show that: (i) in settings with unlimited data and compute, learning tends to reinforce the survival of the fittest, and (ii) in more realistic settings, opportunities for coexistence emerge. We analyze these opportunities in terms of their stability and feasibility, present several mechanisms that can sustain their existence, and empirically demonstrate our findings using real and synthetic data.
Authors: Oleg Kachan, Andrey Savchenko, Gleb Gusev
Abstract: SMOTE (Synthetic Minority Oversampling Technique) is the established geometric approach to random oversampling to balance classes in the imbalanced learning problem, followed by many extensions. Its idea is to introduce synthetic data points of the minor class, with each new point being the convex combination of an existing data point and one of its k-nearest neighbors. In this paper, by viewing SMOTE as sampling from the edges of a geometric neighborhood graph and borrowing tools from the topological data analysis, we propose a novel technique, Simplicial SMOTE, that samples from the simplices of a geometric neighborhood simplicial complex. A new synthetic point is defined by the barycentric coordinates w.r.t. a simplex spanned by an arbitrary number of data points being sufficiently close rather than a pair. Such a replacement of the geometric data model results in better coverage of the underlying data distribution compared to existing geometric sampling methods and allows the generation of synthetic points of the minority class closer to the majority class on the decision boundary. We experimentally demonstrate that our Simplicial SMOTE outperforms several popular geometric sampling methods, including the original SMOTE. Moreover, we show that simplicial sampling can be easily integrated into existing SMOTE extensions. We generalize and evaluate simplicial extensions of the classic Borderline SMOTE, Safe-level SMOTE, and ADASYN algorithms, all of which outperform their graph-based counterparts.
Authors: Tobias Wegel, Gil Kur, Patrick Rebeschini
Abstract: Early-stopped iterative optimization methods are widely used as alternatives to explicit regularization, and direct comparisons between early-stopping and explicit regularization have been established for many optimization geometries. However, most analyses depend heavily on the specific properties of the optimization geometry or strong convexity of the empirical objective, and it remains unclear whether early-stopping could ever be less statistically efficient than explicit regularization for some particular shape constraint, especially in the overparameterized regime. To address this question, we study the setting of high-dimensional linear regression under additive Gaussian noise when the ground truth is assumed to lie in a known convex body and the task is to minimize the in-sample mean squared error. Our main result shows that for any convex body and any design matrix, up to an absolute constant factor, the worst-case risk of unconstrained early-stopped mirror descent with an appropriate potential is at most that of the least squares estimator constrained to the convex body. We achieve this by constructing algorithmic regularizers based on the Minkowski functional of the convex body.
Authors: Shijie Zhu, Hui Zhao, Tianshu Wu, Pengjie Wang, Hongbo Deng, Jian Xu, Bo Zheng
Abstract: Although multi-task learning (MTL) has been a preferred approach and successfully applied in many real-world scenarios, MTL models are not guaranteed to outperform single-task models on all tasks mainly due to the negative effects of conflicting gradients among the tasks. In this paper, we fully examine the influence of conflicting gradients and further emphasize the importance and advantages of achieving non-conflicting gradients which allows simple but effective trade-off strategies among the tasks with stable performance. Based on our findings, we propose the Gradient Deconfliction via Orthogonal Projections onto Subspaces (GradOPS) spanned by other task-specific gradients. Our method not only solves all conflicts among the tasks, but can also effectively search for diverse solutions towards different trade-off preferences among the tasks. Theoretical analysis on convergence is provided, and performance of our algorithm is fully testified on multiple benchmarks in various domains. Results demonstrate that our method can effectively find multiple state-of-the-art solutions with different trade-off strategies among the tasks on multiple datasets.
Authors: Isaac Roberts, Alexander Schulz, Sarah Schroeder, Fabian Hinder, Barbara Hammer
Abstract: Uncertainty in machine learning refers to the degree of confidence or lack thereof in a model's predictions. While uncertainty quantification methods exist, explanations of uncertainty, especially in high-dimensional settings, remain an open challenge. Existing work focuses on feature attribution approaches which are restricted to local explanations. Understanding uncertainty, its origins, and characteristics on a global scale is crucial for enhancing interpretability and trust in a model's predictions. In this work, we propose to explain the uncertainty in high-dimensional data classification settings by means of concept activation vectors which give rise to local and global explanations of uncertainty. We demonstrate the utility of the generated explanations by leveraging them to refine and improve our model.
Authors: Alexis Chevalier, Soumya Ghosh, Urvi Awasthi, James Watkins, Julia Bieniewska, Nichita Mitrea, Olga Kotova, Kirill Shkura, Andrew Noble, Michael Steinbaugh, Julien Delile, Christoph Meier, Leonid Zhukov, Iya Khalil, Srayanta Mukherjee, Judith Mueller
Abstract: Understanding the biological mechanism of disease is critical for medicine, and in particular drug discovery. AI-powered analysis of genome-scale biological data hold great potential in this regard. The increasing availability of single-cell RNA sequencing data has enabled the development of large foundation models for disease biology. However, existing foundation models either do not improve or only modestly improve over task-specific models in downstream applications. Here, we explored two avenues for improving the state-of-the-art. First, we scaled the pre-training dataset to 116 million cells, which is larger than those used by previous models. Second, we leveraged the availability of large-scale biological annotations as a form of supervision during pre-training. We trained the TEDDY family of models comprising six transformer-based state-of-the-art single-cell foundation models with 70 million, 160 million, and 400 million parameters. We vetted our models on two downstream evaluation tasks -- identifying the underlying disease state of held-out donors not seen during training and distinguishing healthy cells from diseased ones for disease conditions and donors not seen during training. Scaling experiments showed that performance improved predictably with both data volume and parameter count. Our models showed substantial improvement over existing work on the first task and more muted improvements on the second.
Authors: Maresa Schr\"oder, Valentyn Melnychuk, Stefan Feuerriegel
Abstract: Patient data is widely used to estimate heterogeneous treatment effects and thus understand the effectiveness and safety of drugs. Yet, patient data includes highly sensitive information that must be kept private. In this work, we aim to estimate the conditional average treatment effect (CATE) from observational data under differential privacy. Specifically, we present DP-CATE, a novel framework for CATE estimation that is Neyman-orthogonal and further ensures differential privacy of the estimates. Our framework is highly general: it applies to any two-stage CATE meta-learner with a Neyman-orthogonal loss function, and any machine learning model can be used for nuisance estimation. We further provide an extension of our DP-CATE, where we employ RKHS regression to release the complete CATE function while ensuring differential privacy. We demonstrate our DP-CATE across various experiments using synthetic and real-world datasets. To the best of our knowledge, we are the first to provide a framework for CATE estimation that is Neyman-orthogonal and differentially private.
Authors: Gaurang Sharma (for the Alzheimer\'s Disease Neuroimaging Initiative), Elaheh Moradi (for the Alzheimer\'s Disease Neuroimaging Initiative), Juha Pajula (for the Alzheimer\'s Disease Neuroimaging Initiative), Mika Hilvo (for the Alzheimer\'s Disease Neuroimaging Initiative), Jussi Tohka (for the Alzheimer\'s Disease Neuroimaging Initiative)
Abstract: Dementia is a progressive condition that impairs an individual's cognitive health and daily functioning, with mild cognitive impairment (MCI) often serving as its precursor. The prediction of MCI to dementia conversion has been well studied, but previous studies have almost always focused on traditional Machine Learning (ML) based methods that require sharing sensitive clinical information to train predictive models. This study proposes a privacy-enhancing solution using Federated Learning (FL) to train predictive models for MCI to dementia conversion without sharing sensitive data, leveraging socio demographic and cognitive measures. We simulated and compared two network architectures, Peer to Peer (P2P) and client-server, to enable collaborative learning. Our results demonstrated that FL had comparable predictive performance to centralized ML, and each clinical site showed similar performance without sharing local data. Moreover, the predictive performance of FL models was superior to site specific models trained without collaboration. This work highlights that FL can eliminate the need for data sharing without compromising model efficacy.
Authors: Wonjun Kang, Kevin Galim, Yuchen Zeng, Minjae Lee, Hyung Il Koo, Nam Ik Cho
Abstract: State Space Models (SSMs) have emerged as efficient alternatives to Transformers, mitigating their quadratic computational cost. However, the application of Parameter-Efficient Fine-Tuning (PEFT) methods to SSMs remains largely unexplored. In particular, prompt-based methods like Prompt Tuning and Prefix-Tuning, which are widely used in Transformers, do not perform well on SSMs. To address this, we propose state-based methods as a superior alternative to prompt-based methods. This new family of methods naturally stems from the architectural characteristics of SSMs. State-based methods adjust state-related features directly instead of depending on external prompts. Furthermore, we introduce a novel state-based PEFT method: State-offset Tuning. At every timestep, our method directly affects the state at the current step, leading to more effective adaptation. Through extensive experiments across diverse datasets, we demonstrate the effectiveness of our method. Code is available at https://github.com/furiosa-ai/ssm-state-tuning.
Authors: Vibeke Binz Vallevik, Serena Elizabeth Marshall, Aleksandar Babic, Jan Franz Nygaard
Abstract: Synthetic data is gaining traction as a cost-effective solution for the increasing data demands of AI development and can be generated either from existing knowledge or derived data captured from real-world events. The source of the synthetic data generation and the technique used significantly impacts its residual privacy risk and therefore its opportunity for sharing. Traditional classification of synthetic data types no longer fit the newer generation techniques and there is a need to better align the classification with practical needs. We suggest a new way of grouping synthetic data types that better supports privacy evaluations to aid regulatory policymaking. Our novel classification provides flexibility to new advancements like deep generative methods and offers a more practical framework for future applications.
Authors: Devon Jarvis, Verena Klar, Richard Klein, Benjamin Rosman, Andrew Saxe
Abstract: Patients with semantic dementia (SD) present with remarkably consistent atrophy of neurons in the anterior temporal lobe and behavioural impairments, such as graded loss of category knowledge. While relearning of lost knowledge has been shown in acute brain injuries such as stroke, it has not been widely supported in chronic cognitive diseases such as SD. Previous research has shown that deep linear artificial neural networks exhibit stages of semantic learning akin to humans. Here, we use a deep linear network to test the hypothesis that relearning during disease progression rather than particular atrophy cause the specific behavioural patterns associated with SD. After training the network to generate the common semantic features of various hierarchically organised objects, neurons are successively deleted to mimic atrophy while retraining the model. The model with relearning and deleted neurons reproduced errors specific to SD, including prototyping errors and cross-category confusions. This suggests that relearning is necessary for artificial neural networks to reproduce the behavioural patterns associated with SD in the absence of \textit{output} non-linearities. Our results support a theory of SD progression that results from continuous relearning of lost information. Future research should revisit the role of relearning as a contributing factor to cognitive diseases.
Authors: Waqar Muhammad Ashraf, Vivek Dua, Ramit Debnath
Abstract: Machine learning and optimisation techniques (MLOPT) hold significant potential to accelerate the decarbonisation of industrial systems by enabling data-driven operational improvements. However, the practical application of MLOPT in industrial settings is often hindered by a lack of domain compliance and system-specific consistency, resulting in suboptimal solutions with limited real-world applicability. To address this challenge, we propose a novel human-in-the-loop (HITL) constraint-based optimisation framework that integrates domain expertise with data-driven methods, ensuring solutions are both technically sound and operationally feasible. We demonstrate the efficacy of this framework through a case study focused on enhancing the thermal efficiency and reducing the turbine heat rate of a 660 MW supercritical coal-fired power plant. By embedding domain knowledge as constraints within the optimisation process, our approach yields solutions that align with the plant's operational patterns and are seamlessly integrated into its control systems. Empirical validation confirms a mean improvement in thermal efficiency of 0.64\% and a mean reduction in turbine heat rate of 93 kJ/kWh. Scaling our analysis to 59 global coal power plants with comparable capacity and fuel type, we estimate a cumulative lifetime reduction of 156.4 million tons of carbon emissions. These results underscore the transformative potential of our HITL-MLOPT framework in delivering domain-compliant, implementable solutions for industrial decarbonisation, offering a scalable pathway to mitigate the environmental impact of coal-based power generation worldwide.
Authors: Juha Harviainen, Frank Sommer, Manuel Sorge, Stefan Szeider
Abstract: We present a comprehensive classical and parameterized complexity analysis of decision tree pruning operations, extending recent research on the complexity of learning small decision trees. Thereby, we offer new insights into the computational challenges of decision tree simplification, a crucial aspect of developing interpretable and efficient machine learning models. We focus on fundamental pruning operations of subtree replacement and raising, which are used in heuristics. Surprisingly, while optimal pruning can be performed in polynomial time for subtree replacement, the problem is NP-complete for subtree raising. Therefore, we identify parameters and combinations thereof that lead to fixed-parameter tractability or hardness, establishing a precise borderline between these complexity classes. For example, while subtree raising is hard for small domain size $D$ or number $d$ of features, it can be solved in $D^{2d} \cdot |I|^{O(1)}$ time, where $|I|$ is the input size. We complement our theoretical findings with preliminary experimental results, demonstrating the practical implications of our analysis.
Authors: Rui Lu, Runzhe Wang, Kaifeng Lyu, Xitai Jiang, Gao Huang, Mengdi Wang
Abstract: Score-based diffusion models have achieved incredible performance in generating realistic images, audio, and video data. While these models produce high-quality samples with impressive details, they often introduce unrealistic artifacts, such as distorted fingers or hallucinated texts with no meaning. This paper focuses on textual hallucinations, where diffusion models correctly generate individual symbols but assemble them in a nonsensical manner. Through experimental probing, we consistently observe that such phenomenon is attributed it to the network's local generation bias. Denoising networks tend to produce outputs that rely heavily on highly correlated local regions, particularly when different dimensions of the data distribution are nearly pairwise independent. This behavior leads to a generation process that decomposes the global distribution into separate, independent distributions for each symbol, ultimately failing to capture the global structure, including underlying grammar. Intriguingly, this bias persists across various denoising network architectures including MLP and transformers which have the structure to model global dependency. These findings also provide insights into understanding other types of hallucinations, extending beyond text, as a result of implicit biases in the denoising models. Additionally, we theoretically analyze the training dynamics for a specific case involving a two-layer MLP learning parity points on a hypercube, offering an explanation of its underlying mechanism.
Authors: Arun Ganesh, Ryan McKenna, Brendan McMahan, Adam Smith, Fan Wu
Abstract: We initiate a study of algorithms for model training with user-level differential privacy (DP), where each example may be attributed to multiple users, which we call the multi-attribution model. We first provide a carefully chosen definition of user-level DP under the multi-attribution model. Training in the multi-attribution model is facilitated by solving the contribution bounding problem, i.e. the problem of selecting a subset of the dataset for which each user is associated with a limited number of examples. We propose a greedy baseline algorithm for the contribution bounding problem. We then empirically study this algorithm for a synthetic logistic regression task and a transformer training task, including studying variants of this baseline algorithm that optimize the subset chosen using different techniques and criteria. We find that the baseline algorithm remains competitive with its variants in most settings, and build a better understanding of the practical importance of a bias-variance tradeoff inherent in solutions to the contribution bounding problem.
Authors: Dong Tian, Ge Li, Hongyi Zhou, Onur Celik, Gerhard Neumann
Abstract: Soft Actor-Critic (SAC) critically depends on its critic network, which typically evaluates a single state-action pair to guide policy updates. Using N-step returns is a common practice to reduce the bias in the target values of the critic. However, using N-step returns can again introduce high variance and necessitates importance sampling, often destabilizing training. Recent algorithms have also explored action chunking-such as direct action repetition and movement primitives-to enhance exploration. In this paper, we propose a Transformer-based Critic Network for SAC that integrates the N-returns framework in a stable and efficient manner. Unlike approaches that perform chunking in the actor network, we feed chunked actions into the critic network to explore potential performance gains. Our architecture leverages the Transformer's ability to process sequential information, facilitating more robust value estimation. Empirical results show that this method not only achieves efficient, stable training but also excels in sparse reward/multi-phase environments-traditionally a challenge for step-based methods. These findings underscore the promise of combining Transformer-based critics with N-returns to advance reinforcement learning performance
Authors: Alina Basharat, Yijun Bian, Ping Xu, Zhi Tian
Abstract: This paper develops a comprehensive framework to address three critical trustworthy challenges in federated learning (FL): robustness against Byzantine attacks, fairness, and privacy preservation. To improve the system's defense against Byzantine attacks that send malicious information to bias the system's performance, we develop a Two-sided Norm Based Screening (TNBS) mechanism, which allows the central server to crop the gradients that have the l lowest norms and h highest norms. TNBS functions as a screening tool to filter out potential malicious participants whose gradients are far from the honest ones. To promote egalitarian fairness, we adopt the q-fair federated learning (q-FFL). Furthermore, we adopt a differential privacy-based scheme to prevent raw data at local clients from being inferred by curious parties. Convergence guarantees are provided for the proposed framework under different scenarios. Experimental results on real datasets demonstrate that the proposed framework effectively improves robustness and fairness while managing the trade-off between privacy and accuracy. This work appears to be the first study that experimentally and theoretically addresses fairness, privacy, and robustness in trustworthy FL.
Authors: Shen Dong, Shaocheng Xu, Pengfei He, Yige Li, Jiliang Tang, Tianming Liu, Hui Liu, Zhen Xiang
Abstract: Agents based on large language models (LLMs) have demonstrated strong capabilities in a wide range of complex, real-world applications. However, LLM agents with a compromised memory bank may easily produce harmful outputs when the past records retrieved for demonstration are malicious. In this paper, we propose a novel Memory INJection Attack, MINJA, that enables the injection of malicious records into the memory bank by only interacting with the agent via queries and output observations. These malicious records are designed to elicit a sequence of malicious reasoning steps leading to undesirable agent actions when executing the victim user's query. Specifically, we introduce a sequence of bridging steps to link the victim query to the malicious reasoning steps. During the injection of the malicious record, we propose an indication prompt to guide the agent to autonomously generate our designed bridging steps. We also propose a progressive shortening strategy that gradually removes the indication prompt, such that the malicious record will be easily retrieved when processing the victim query comes after. Our extensive experiments across diverse agents demonstrate the effectiveness of MINJA in compromising agent memory. With minimal requirements for execution, MINJA enables any user to influence agent memory, highlighting practical risks of LLM agents.
Authors: Mahdi Arab Loodaricheh, Neh Majmudar, Anita Raja, Ansaf Salleb-Aouissi
Abstract: Understanding and managing uncertainty is crucial in machine learning, especially in high-stakes domains like healthcare, where class imbalance can impact predictions. This paper introduces RIGA, a novel pipeline that mitigates class imbalance using generative AI. By converting tabular healthcare data into images, RIGA leverages models like cGAN, VQVAE, and VQGAN to generate balanced samples, improving classification performance. These representations are processed by CNNs and later transformed back into tabular format for seamless integration. This approach enhances traditional classifiers like XGBoost, improves Bayesian structure learning, and strengthens ML model robustness by generating realistic synthetic data for underrepresented classes.
Authors: Sneh Pillai
Abstract: Detecting anomalies in time series data is a critical task across many domains. The challenge intensifies when anomalies are sparse and the data are multivariate with relational dependencies across sensors or nodes. Traditional univariate anomaly detectors struggle to capture such cross-node dependencies, particularly in sparse anomaly settings. To address this, we propose a graph-augmented time series forecasting approach that explicitly integrates the graph of relationships among time series into an LSTM forecasting model. This enables the model to detect rare anomalies that might otherwise go unnoticed in purely univariate approaches. We evaluate the approach on two benchmark datasets - the Yahoo Webscope S5 anomaly dataset and the METR-LA traffic sensor network - and compare the performance of the Graph-Augmented LSTM against LSTM-only, ARIMA, and Prophet baselines. Results demonstrate that the graph-augmented model achieves significantly higher precision and recall, improving F1-score by up to 10% over the best baseline
Authors: David D. Baek, Max Tegmark
Abstract: In this paper, we investigate how model distillation impacts the development of reasoning features in large language models (LLMs). To explore this, we train a crosscoder on Qwen-series models and their fine-tuned variants. Our results suggest that the crosscoder learns features corresponding to various types of reasoning, including self-reflection and computation verification. Moreover, we observe that distilled models contain unique reasoning feature directions, which could be used to steer the model into over-thinking or incisive-thinking mode. In particular, we perform analysis on four specific reasoning categories: (a) self-reflection, (b) deductive reasoning, (c) alternative reasoning, and (d) contrastive reasoning. Finally, we examine the changes in feature geometry resulting from the distillation process and find indications that larger distilled models may develop more structured representations, which correlate with enhanced distillation performance. By providing insights into how distillation modifies the model, our study contributes to enhancing the transparency and reliability of AI systems.
Authors: Richard Ren, Arunim Agarwal, Mantas Mazeika, Cristina Menghini, Robert Vacareanu, Brad Kenstler, Mick Yang, Isabelle Barrass, Alice Gatti, Xuwang Yin, Eduardo Trevino, Matias Geralnik, Adam Khoja, Dean Lee, Summer Yue, Dan Hendrycks
Abstract: As large language models (LLMs) become more capable and agentic, the requirement for trust in their outputs grows significantly, yet at the same time concerns have been mounting that models may learn to lie in pursuit of their goals. To address these concerns, a body of work has emerged around the notion of "honesty" in LLMs, along with interventions aimed at mitigating deceptive behaviors. However, evaluations of honesty are currently highly limited, with no benchmark combining large scale and applicability to all models. Moreover, many benchmarks claiming to measure honesty in fact simply measure accuracy--the correctness of a model's beliefs--in disguise. In this work, we introduce a large-scale human-collected dataset for measuring honesty directly, allowing us to disentangle accuracy from honesty for the first time. Across a diverse set of LLMs, we find that while larger models obtain higher accuracy on our benchmark, they do not become more honest. Surprisingly, while most frontier LLMs obtain high scores on truthfulness benchmarks, we find a substantial propensity in frontier LLMs to lie when pressured to do so, resulting in low honesty scores on our benchmark. We find that simple methods, such as representation engineering interventions, can improve honesty. These results underscore the growing need for robust evaluations and effective interventions to ensure LLMs remain trustworthy.
Authors: Jingtao Zhan, Jiahao Zhao, Jiayu Li, Yiqun Liu, Bo Zhang, Qingyao Ai, Jiaxin Mao, Hongning Wang, Min Zhang, Shaoping Ma
Abstract: Intelligence is a crucial trait for species to find solutions within a limited number of trial-and-error attempts. Building on this idea, we introduce Survival Game as a framework to evaluate intelligence based on the number of failed attempts in a trial-and-error process. Fewer failures indicate higher intelligence. When the expectation and variance of failure counts are both finite, it signals the ability to consistently find solutions to new challenges, which we define as the Autonomous Level of intelligence. Using Survival Game, we comprehensively evaluate existing AI systems. Our results show that while AI systems achieve the Autonomous Level in simple tasks, they are still far from it in more complex tasks, such as vision, search, recommendation, and language. While scaling current AI technologies might help, this would come at an astronomical cost. Projections suggest that achieving the Autonomous Level for general tasks would require $10^{26}$ parameters. To put this into perspective, loading such a massive model requires so many H100 GPUs that their total value is $10^{7}$ times that of Apple Inc.'s market value. Even with Moore's Law, supporting such a parameter scale would take $70$ years. This staggering cost highlights the complexity of human tasks and the inadequacies of current AI technologies. To further investigate this phenomenon, we conduct a theoretical analysis of Survival Game and its experimental results. Our findings suggest that human tasks possess a criticality property. As a result, Autonomous Level requires a deep understanding of the task's underlying mechanisms. Current AI systems, however, do not fully grasp these mechanisms and instead rely on superficial mimicry, making it difficult for them to reach an autonomous level. We believe Survival Game can not only guide the future development of AI but also offer profound insights into human intelligence.
Authors: Kanishk Gandhi, Ayush Chakravarthy, Anikait Singh, Nathan Lile, Noah D. Goodman
Abstract: Test-time inference has emerged as a powerful paradigm for enabling language models to ``think'' longer and more carefully about complex challenges, much like skilled human experts. While reinforcement learning (RL) can drive self-improvement in language models on verifiable tasks, some models exhibit substantial gains while others quickly plateau. For instance, we find that Qwen-2.5-3B far exceeds Llama-3.2-3B under identical RL training for the game of Countdown. This discrepancy raises a critical question: what intrinsic properties enable effective self-improvement? We introduce a framework to investigate this question by analyzing four key cognitive behaviors -- verification, backtracking, subgoal setting, and backward chaining -- that both expert human problem solvers and successful language models employ. Our study reveals that Qwen naturally exhibits these reasoning behaviors, whereas Llama initially lacks them. In systematic experimentation with controlled behavioral datasets, we find that priming Llama with examples containing these reasoning behaviors enables substantial improvements during RL, matching or exceeding Qwen's performance. Importantly, the presence of reasoning behaviors, rather than correctness of answers, proves to be the critical factor -- models primed with incorrect solutions containing proper reasoning patterns achieve comparable performance to those trained on correct solutions. Finally, leveraging continued pretraining with OpenWebMath data, filtered to amplify reasoning behaviors, enables the Llama model to match Qwen's self-improvement trajectory. Our findings establish a fundamental relationship between initial reasoning behaviors and the capacity for improvement, explaining why some language models effectively utilize additional computation while others plateau.
Authors: Hong Lu, Yali Bian, Rahul C. Shah
Abstract: High-quality annotations are essential for object detection models, but ensuring label accuracy - especially for bounding boxes - remains both challenging and costly. This paper introduces ClipGrader, a novel approach that leverages vision-language models to automatically assess the accuracy of bounding box annotations. By adapting CLIP (Contrastive Language-Image Pre-training) to evaluate both class label correctness and spatial precision of bounding box, ClipGrader offers an effective solution for grading object detection labels. Tested on modified object detection datasets with artificially disturbed bounding boxes, ClipGrader achieves 91% accuracy on COCO with a 1.8% false positive rate. Moreover, it maintains 87% accuracy with a 2.1% false positive rate when trained on just 10% of the COCO data. ClipGrader also scales effectively to larger datasets such as LVIS, achieving 79% accuracy across 1,203 classes. Our experiments demonstrate ClipGrader's ability to identify errors in existing COCO annotations, highlighting its potential for dataset refinement. When integrated into a semi-supervised object detection (SSOD) model, ClipGrader readily improves the pseudo label quality, helping achieve higher mAP (mean Average Precision) throughout the training process. ClipGrader thus provides a scalable AI-assisted tool for enhancing annotation quality control and verifying annotations in large-scale object detection datasets.
Authors: Seunghun Baek, Jaeyoon Sim, Mustafa Dere, Minjeong Kim, Guorong Wu, Won Hwa Kim
Abstract: Characterizing a preclinical stage of Alzheimer's Disease (AD) via single imaging is difficult as its early symptoms are quite subtle. Therefore, many neuroimaging studies are curated with various imaging modalities, e.g., MRI and PET, however, it is often challenging to acquire all of them from all subjects and missing data become inevitable. In this regards, in this paper, we propose a framework that generates unobserved imaging measures for specific subjects using their existing measures, thereby reducing the need for additional examinations. Our framework transfers modality-specific style while preserving AD-specific content. This is done by domain adversarial training that preserves modality-agnostic but AD-specific information, while a generative adversarial network adds an indistinguishable modality-specific style. Our proposed framework is evaluated on the Alzheimer's Disease Neuroimaging Initiative (ADNI) study and compared with other imputation methods in terms of generated data quality. Small average Cohen's $d$ $< 0.19$ between our generated measures and real ones suggests that the synthetic data are practically usable regardless of their modality type.
Authors: Seunghun Baek, Jaeyoon Sim, Guorong Wu, Won Hwa Kim
Abstract: Accurately discriminating progressive stages of Alzheimer's Disease (AD) is crucial for early diagnosis and prevention. It often involves multiple imaging modalities to understand the complex pathology of AD, however, acquiring a complete set of images is challenging due to high cost and burden for subjects. In the end, missing data become inevitable which lead to limited sample-size and decrease in precision in downstream analyses. To tackle this challenge, we introduce a holistic imaging feature imputation method that enables to leverage diverse imaging features while retaining all subjects. The proposed method comprises two networks: 1) An encoder to extract modality-independent embeddings and 2) A decoder to reconstruct the original measures conditioned on their imaging modalities. The encoder includes a novel {\em ordinal contrastive loss}, which aligns samples in the embedding space according to the progression of AD. We also maximize modality-wise coherence of embeddings within each subject, in conjunction with domain adversarial training algorithms, to further enhance alignment between different imaging modalities. The proposed method promotes our holistic imaging feature imputation across various modalities in the shared embedding space. In the experiments, we show that our networks deliver favorable results for statistical analysis and classification against imputation baselines with Alzheimer's Disease Neuroimaging Initiative (ADNI) study.
Authors: Saurabh Koju, Saurav Bastola, Prashant Shrestha, Sanskar Amgain, Yash Raj Shrestha, Rudra P. K. Poudel, Binod Bhattarai
Abstract: Realistic and interactive surgical simulation has the potential to facilitate crucial applications, such as medical professional training and autonomous surgical agent training. In the natural visual domain, world models have enabled action-controlled data generation, demonstrating the potential to train autonomous agents in interactive simulated environments when large-scale real data acquisition is infeasible. However, such works in the surgical domain have been limited to simplified computer simulations, and lack realism. Furthermore, existing literature in world models has predominantly dealt with action-labeled data, limiting their applicability to real-world surgical data, where obtaining action annotation is prohibitively expensive. Inspired by the recent success of Genie in leveraging unlabeled video game data to infer latent actions and enable action-controlled data generation, we propose the first surgical vision world model. The proposed model can generate action-controllable surgical data and the architecture design is verified with extensive experiments on the unlabeled SurgToolLoc-2022 dataset. Codes and implementation details are available at https://github.com/bhattarailab/Surgical-Vision-World-Model
URLs: https://github.com/bhattarailab/Surgical-Vision-World-Model
Authors: Carlos Arizmendi, Jorge Pinto, Alejandro Arboleda, Hernando Gonz\'alez
Abstract: According to the World Health Organization (WHO), pneumonia is a disease that causes a significant number of deaths each year. In response to this issue, the development of a decision support system for the classification of patients into those without pneumonia and those with viral or bacterial pneumonia is proposed. This is achieved by implementing transfer learning (TL) using pre-trained convolutional neural network (CNN) models on chest x-ray (CXR) images. The system is further enhanced by integrating Relief and Chi-square methods as dimensionality reduction techniques, along with support vector machines (SVM) for classification. The performance of a series of experiments was evaluated to build a model capable of distinguishing between patients without pneumonia and those with viral or bacterial pneumonia. The obtained results include an accuracy of 91.02%, precision of 97.73%, recall of 98.03%, and an F1 Score of 97.88% for discriminating between patients without pneumonia and those with pneumonia. In addition, accuracy of 93.66%, precision of 94.26%, recall of 92.66%, and an F1 Score of 93.45% were achieved for discriminating between patients with viral pneumonia and those with bacterial pneumonia.
Authors: Samuel S. Sohn, Sten Knutsen, Karin Stromswold
Abstract: Prosody plays a crucial role in speech perception, influencing both human understanding and automatic speech recognition (ASR) systems. Despite its importance, prosodic stress remains under-studied due to the challenge of efficiently analyzing it. This study explores fine-tuning OpenAI's Whisper large-v2 ASR model to recognize phrasal, lexical, and contrastive stress in speech. Using a dataset of 66 native English speakers, including male, female, neurotypical, and neurodivergent individuals, we assess the model's ability to generalize stress patterns and classify speakers by neurotype and gender based on brief speech samples. Our results highlight near-human accuracy in ASR performance across all three stress types and near-perfect precision in classifying gender and neurotype. By improving prosody-aware ASR, this work contributes to equitable and robust transcription technologies for diverse populations.
Authors: Leonardo Geronzi, Antonio Martinez, Michel Rochette, Kexin Yan, Aline Bel-Brunon, Pascal Haigron, Pierre Escrig, Jacques Tomasi, Morgan Daniel, Alain Lalande, Siyu Lin, Diana Marcela Marin-Castrillon, Olivier Bouchot, Jean Porterie, Pier Paolo Valentini, Marco Evangelos Biancolini
Abstract: Objective: ascending aortic aneurysm growth prediction is still challenging in clinics. In this study, we evaluate and compare the ability of local and global shape features to predict ascending aortic aneurysm growth. Material and methods: 70 patients with aneurysm, for which two 3D acquisitions were available, are included. Following segmentation, three local shape features are computed: (1) the ratio between maximum diameter and length of the ascending aorta centerline, (2) the ratio between the length of external and internal lines on the ascending aorta and (3) the tortuosity of the ascending tract. By exploiting longitudinal data, the aneurysm growth rate is derived. Using radial basis function mesh morphing, iso-topological surface meshes are created. Statistical shape analysis is performed through unsupervised principal component analysis (PCA) and supervised partial least squares (PLS). Two types of global shape features are identified: three PCA-derived and three PLS-based shape modes. Three regression models are set for growth prediction: two based on gaussian support vector machine using local and PCA-derived global shape features; the third is a PLS linear regression model based on the related global shape features. The prediction results are assessed and the aortic shapes most prone to growth are identified. Results: the prediction root mean square error from leave-one-out cross-validation is: 0.112 mm/month, 0.083 mm/month and 0.066 mm/month for local, PCA-based and PLS-derived shape features, respectively. Aneurysms close to the root with a large initial diameter report faster growth. Conclusion: global shape features might provide an important contribution for predicting the aneurysm growth.
Authors: Salom\'e A. Sep\'uveda Fontaine, Jos\'e M. Amig\'o
Abstract: Since its origin in the thermodynamics of the 19th century, the concept of entropy has also permeated other fields of physics and mathematics, such as Classical and Quantum Statistical Mechanics, Information Theory, Probability Theory, Ergodic Theory and the Theory of Dynamical Systems. Specifically, we are referring to the classical entropies: the Boltzmann-Gibbs, von Neumann, Shannon, Kolmogorov-Sinai and topological entropies. In addition to their common name, which is historically justified (as we briefly describe in this review), other commonality of the classical entropies is the important role that they have played and are still playing in the theory and applications of their respective fields and beyond. Therefore, it is not surprising that, in the course of time, many other instances of the overarching concept of entropy have been proposed, most of them tailored to specific purposes. Following the current usage, we will refer to all of them, whether classical or new, simply as entropies. Precisely, the subject of this review is their applications in data analysis and machine learning. The reason for these particular applications is that entropies are very well suited to characterize probability mass distributions, typically generated by finite-state processes or symbolized signals. Therefore, we will focus on entropies defined as positive functionals on probability mass distributions and provide an axiomatic characterization that goes back to Shannon and Khinchin. Given the plethora of entropies in the literature, we have selected a representative group, including the classical ones. The applications summarized in this review finely illustrate the power and versatility of entropy in data analysis and machine learning.
Authors: Yue Meng, Chuchu fan
Abstract: Generating realistic simulations is critical for autonomous system applications such as self-driving and human-robot interactions. However, driving simulators nowadays still have difficulty in generating controllable, diverse, and rule-compliant behaviors for road participants: Rule-based models cannot produce diverse behaviors and require careful tuning, whereas learning-based methods imitate the policy from data but are not designed to follow the rules explicitly. Besides, the real-world datasets are by nature "single-outcome", making the learning method hard to generate diverse behaviors. In this paper, we leverage Signal Temporal Logic (STL) and Diffusion Models to learn controllable, diverse, and rule-aware policy. We first calibrate the STL on the real-world data, then generate diverse synthetic data using trajectory optimization, and finally learn the rectified diffusion policy on the augmented dataset. We test on the NuScenes dataset and our approach can achieve the most diverse rule-compliant trajectories compared to other baselines, with a runtime 1/17X to the second-best approach. In the closed-loop testing, our approach reaches the highest diversity, rule satisfaction rate, and the least collision rate. Our method can generate varied characteristics conditional on different STL parameters in testing. A case study on human-robot encounter scenarios shows our approach can generate diverse and closed-to-oracle trajectories. The annotation tool, augmented dataset, and code are available at https://github.com/mengyuest/pSTL-diffusion-policy.
Authors: Krishna Dasaratha, Juan Ortner, Chengyang Zhu
Abstract: Motivated by the prevalence of prediction problems in the economy, we study markets in which firms sell models to a consumer to help improve their prediction. Firms decide whether to enter, choose models to train on their data, and set prices. The consumer can purchase multiple models and use a weighted average of the models bought. Market outcomes can be expressed in terms of the bias-variance decompositions of the models that firms sell. We show that market structure can depend in subtle and nonmonotonic ways on the statistical properties of available models. Moreover, firms may choose inefficiently biased models to deter entry by competitors or to obtain larger profits.
Authors: Yue Meng, Nathalie Majcherczyk, Wenliang Liu, Scott Kiesel, Chuchu Fan, Federico Pecora
Abstract: Multi-agent coordination is crucial for reliable multi-robot navigation in shared spaces such as automated warehouses. In regions of dense robot traffic, local coordination methods may fail to find a deadlock-free solution. In these scenarios, it is appropriate to let a central unit generate a global schedule that decides the passing order of robots. However, the runtime of such centralized coordination methods increases significantly with the problem scale. In this paper, we propose to leverage Graph Neural Network Variational Autoencoders (GNN-VAE) to solve the multi-agent coordination problem at scale faster than through centralized optimization. We formulate the coordination problem as a graph problem and collect ground truth data using a Mixed-Integer Linear Program (MILP) solver. During training, our learning framework encodes good quality solutions of the graph problem into a latent space. At inference time, solution samples are decoded from the sampled latent variables, and the lowest-cost sample is selected for coordination. Finally, the feasible proposal with the highest performance index is selected for the deployment. By construction, our GNN-VAE framework returns solutions that always respect the constraints of the considered coordination problem. Numerical results show that our approach trained on small-scale problems can achieve high-quality solutions even for large-scale problems with 250 robots, being much faster than other baselines. Project page: https://mengyuest.github.io/gnn-vae-coord
Authors: Shiyang Chen, Xiang Song, Vasiloudis Theodore, Hang Liu
Abstract: Graph Neural Networks (GNNs) are a new research frontier with various applications and successes. The end-to-end inference for all nodes, is common for GNN embedding models, which are widely adopted in applications like recommendation and advertising. While sharing opportunities arise in GNN tasks (i.e., inference for a few nodes and training), the potential for sharing in full graph end-to-end inference is largely underutilized because traditional efforts fail to fully extract sharing benefits due to overwhelming overheads or excessive memory usage. This paper introduces Deal, a distributed GNN inference system that is dedicated to end-to-end inference for all nodes for graphs with multi-billion edges. First, we unveil and exploit an untapped sharing opportunity during sampling, and maximize the benefits from sharing during subsequent GNN computation. Second, we introduce memory-saving and communication-efficient distributed primitives for lightweight 1-D graph and feature tensor collaborative partitioning-based distributed inference. Third, we introduce partitioned, pipelined communication and fusing feature preparation with the first GNN primitive for end-to-end inference. With Deal, the end-to-end inference time on real-world benchmark datasets is reduced up to 7.70 x and the graph construction time is reduced up to 21.05 x, compared to the state-of-the-art.
Authors: Seyed Hossein Hosseini DolatAbadi, Sayyed Mohammad Hossein Hashemi, Mohammad Hosseini, Moein-Aldin AliHosseini
Abstract: The rapid urbanization of cities and increasing vehicular congestion have posed significant challenges to traffic management and safety. This study explores the transformative potential of artificial intelligence (AI) and machine vision technologies in revolutionizing traffic systems. By leveraging advanced surveillance cameras and deep learning algorithms, this research proposes a system for real-time detection of vehicles, traffic anomalies, and driver behaviors. The system integrates geospatial and weather data to adapt dynamically to environmental conditions, ensuring robust performance in diverse scenarios. Using YOLOv8 and YOLOv11 models, the study achieves high accuracy in vehicle detection and anomaly recognition, optimizing traffic flow and enhancing road safety. These findings contribute to the development of intelligent traffic management solutions and align with the vision of creating smart cities with sustainable and efficient urban infrastructure.
Authors: Christodoulos Benetatos, Frank Cwitkowitz, Nathan Pruyne, Hugo Flores Garcia, Patrick O'Reilly, Zhiyao Duan, Bryan Pardo
Abstract: HARP 2.0 brings deep learning models to digital audio workstation (DAW) software through hosted, asynchronous, remote processing, allowing users to route audio from a plug-in interface through any compatible Gradio endpoint to perform arbitrary transformations. HARP renders endpoint-defined controls and processed audio in-plugin, meaning users can explore a variety of cutting-edge deep learning models without ever leaving the DAW. In the 2.0 release we introduce support for MIDI-based models and audio/MIDI labeling models, provide a streamlined pyharp Python API for model developers, and implement numerous interface and stability improvements. Through this work, we hope to bridge the gap between model developers and creatives, improving access to deep learning models by seamlessly integrating them into DAW workflows.
Authors: Cindy Xiangrui Kong, Haoyang Zheng, Guang Lin
Abstract: Discovering physical laws from data is a fundamental challenge in scientific research, particularly when high-quality data are scarce or costly to obtain. Traditional methods for identifying dynamical systems often struggle with noise sensitivity, inefficiency in data usage, and the inability to quantify uncertainty effectively. To address these challenges, we propose Langevin-Assisted Active Physical Discovery (LAPD), a Bayesian framework that integrates replica-exchange stochastic gradient Langevin Monte Carlo to simultaneously enable efficient system identification and robust uncertainty quantification (UQ). By balancing gradient-driven exploration in coefficient space and generating an ensemble of candidate models during exploitation, LAPD achieves reliable, uncertainty-aware identification with noisy data. In the face of data scarcity, the probabilistic foundation of LAPD further promotes the integration of active learning (AL) via a hybrid uncertainty-space-filling acquisition function. This strategy sequentially selects informative data to reduce data collection costs while maintaining accuracy. We evaluate LAPD on diverse nonlinear systems such as the Lotka-Volterra, Lorenz, Burgers, and Convection-Diffusion equations, demonstrating its robustness with noisy and limited data as well as superior uncertainty calibration compared to existing methods. The AL extension reduces the required measurements by around 60% for the Lotka-Volterra system and by around 40% for Burgers' equation compared to random data sampling, highlighting its potential for resource-constrained experiments. Our framework establishes a scalable, uncertainty-aware methodology for data-efficient discovery of dynamical systems, with broad applicability to problems where high-fidelity data acquisition is prohibitively expensive.
Authors: Mohammad Abtahi, Mahdis Rabbani, Armin Abdolmohammadi, Shima Nazari
Abstract: The highly nonlinear dynamics of vehicles present a major challenge for the practical implementation of optimal and Model Predictive Control (MPC) approaches in path planning and following. Koopman operator theory offers a global linear representation of nonlinear dynamical systems, making it a promising framework for optimization-based vehicle control. This paper introduces a novel deep learning-based Koopman modeling approach that employs deep neural networks to capture the full vehicle dynamics-from pedal and steering inputs to chassis states-within a curvilinear Frenet frame. The superior accuracy of the Koopman model compared to identified linear models is shown for a double lane change maneuver. Furthermore, it is shown that an MPC controller deploying the Koopman model provides significantly improved performance while maintaining computational efficiency comparable to a linear MPC.
Authors: Evan Scope Crafts, Umberto Villa
Abstract: In recent years, the ascendance of diffusion modeling as a state-of-the-art generative modeling approach has spurred significant interest in their use as priors in Bayesian inverse problems. However, it is unclear how to optimally integrate a diffusion model trained on the prior distribution with a given likelihood function to obtain posterior samples. While algorithms that have been developed for this purpose can produce high-quality, diverse point estimates of the unknown parameters of interest, they are often tested on problems where the prior distribution is analytically unknown, making it difficult to assess their performance in providing rigorous uncertainty quantification. In this work, we introduce a new framework, Bayesian Inverse Problem Solvers through Diffusion Annealing (BIPSDA), for diffusion model based posterior sampling. The framework unifies several recently proposed diffusion model based posterior sampling algorithms and contains novel algorithms that can be realized through flexible combinations of design choices. Algorithms within our framework were tested on model problems with a Gaussian mixture prior and likelihood functions inspired by problems in image inpainting, x-ray tomography, and phase retrieval. In this setting, approximate ground-truth posterior samples can be obtained, enabling principled evaluation of the performance of the algorithms. The results demonstrate that BIPSDA algorithms can provide strong performance on the image inpainting and x-ray tomography based problems, while the challenging phase retrieval problem, which is difficult to sample from even when the posterior density is known, remains outside the reach of the diffusion model based samplers.
Authors: Pablo Calvo-Barl\'es, Sergio G. Rodrigo, Luis Mart\'in-Moreno
Abstract: In this work, we introduce the Equivariance Seeker Model (ESM), a data-driven method for discovering the underlying finite equivariant symmetry group of an arbitrary function. ESM achieves this by optimizing a loss function that balances equivariance preservation with the penalization of redundant solutions, ensuring the complete and accurate identification of all symmetry transformations. We apply this framework specifically to dynamical systems, identifying their symmetry groups directly from observed trajectory data. To demonstrate its versatility, we test ESM on multiple systems in two distinct scenarios: (i) when the governing equations are known theoretically and (ii) when they are unknown, and the equivariance finding relies solely on observed data. The latter case highlights ESM's fully data-driven capability, as it requires no prior knowledge of the system's equations to operate.
Authors: Ragini Gupta, Shinan Liu, Ruixiao Zhang, Xinyue Hu, Pranav Kommaraju, Xiaoyang Wang, Hadjer Benkraouda, Nick Feamster, Klara Nahrstedt
Abstract: Machine learning has shown promise in network intrusion detection systems, yet its performance often degrades due to concept drift and imbalanced data. These challenges are compounded by the labor-intensive process of labeling network traffic, especially when dealing with evolving and rare attack types, which makes selecting the right data for adaptation difficult. To address these issues, we propose a generative active adaptation framework that minimizes labeling effort while enhancing model robustness. Our approach employs density-aware active sampling to identify the most informative samples for annotation and leverages deep generative models to synthesize diverse samples, thereby augmenting the training set and mitigating the effects of concept drift. We evaluate our end-to-end framework on both simulated IDS data and a real-world ISP dataset, demonstrating significant improvements in intrusion detection performance. Our method boosts the overall F1-score from 0.60 (without adaptation) to 0.86. Rare attacks such as Infiltration, Web Attack, and FTP-BruteForce, which originally achieve F1 scores of 0.001, 0.04, and 0.00, improve to 0.30, 0.50, and 0.71, respectively, with generative active adaptation in the CIC-IDS 2018 dataset. Our framework effectively enhances rare attack detection while reducing labeling costs, making it a scalable and adaptive solution for real-world intrusion detection.
Authors: Ghazal Ghajari, Ashutosh Ghimire, Elaheh Ghajari, Fathi Amsaad
Abstract: With the rapid growth of IoT devices, ensuring robust network security has become a critical challenge. Traditional intrusion detection systems (IDSs) often face limitations in detecting sophisticated attacks within high-dimensional and complex data environments. This paper presents a novel approach to network anomaly detection using hyperdimensional computing (HDC) techniques, specifically applied to the NSL-KDD dataset. The proposed method leverages the efficiency of HDC in processing large-scale data to identify both known and unknown attack patterns. The model achieved an accuracy of 91.55% on the KDDTrain+ subset, outperforming traditional approaches. These comparative evaluations underscore the model's superior performance, highlighting its potential in advancing anomaly detection for IoT networks and contributing to more secure and intelligent cybersecurity solutions.
Authors: Ghazal Ghajari, Elaheh Ghajari, Hossein Mohammadi, Fathi Amsaad
Abstract: The rapid expansion of Internet of Things (IoT) networks has introduced new security challenges, necessitating efficient and reliable methods for intrusion detection. In this study, a detection framework based on hyperdimensional computing (HDC) is proposed to identify and classify network intrusions using the NSL-KDD dataset, a standard benchmark for intrusion detection systems. By leveraging the capabilities of HDC, including high-dimensional representation and efficient computation, the proposed approach effectively distinguishes various attack categories such as DoS, probe, R2L, and U2R, while accurately identifying normal traffic patterns. Comprehensive evaluations demonstrate that the proposed method achieves an accuracy of 99.54%, significantly outperforming conventional intrusion detection techniques, making it a promising solution for IoT network security. This work emphasizes the critical role of robust and precise intrusion detection in safeguarding IoT systems against evolving cyber threats.
Authors: Yan Han, Soumava Kumar Roy, Mehrtash Harandi, Lars Petersson
Abstract: Deep learning with noisy labels is an interesting challenge in weakly supervised learning. Despite their significant learning capacity, CNNs have a tendency to overfit in the presence of samples with noisy labels. Alleviating this issue, the well known Co-Training framework is used as a fundamental basis for our work. In this paper, we introduce a Contrastive Co-Transformer framework, which is simple and fast, yet able to improve the performance by a large margin compared to the state-of-the-art approaches. We argue the robustness of transformers when dealing with label noise. Our Contrastive Co-Transformer approach is able to utilize all samples in the dataset, irrespective of whether they are clean or noisy. Transformers are trained by a combination of contrastive loss and classification loss. Extensive experimental results on corrupted data from six standard benchmark datasets including Clothing1M, demonstrate that our Contrastive Co-Transformer is superior to existing state-of-the-art methods.
Authors: Yufei Wang, Ziyu Wang, Mino Nakura, Pratik Bhowal, Chia-Liang Kuo, Yi-Ting Chen, Zackory Erickson, David Held
Abstract: This paper presents ArticuBot, in which a single learned policy enables a robotics system to open diverse categories of unseen articulated objects in the real world. This task has long been challenging for robotics due to the large variations in the geometry, size, and articulation types of such objects. Our system, Articubot, consists of three parts: generating a large number of demonstrations in physics-based simulation, distilling all generated demonstrations into a point cloud-based neural policy via imitation learning, and performing zero-shot sim2real transfer to real robotics systems. Utilizing sampling-based grasping and motion planning, our demonstration generalization pipeline is fast and effective, generating a total of 42.3k demonstrations over 322 training articulated objects. For policy learning, we propose a novel hierarchical policy representation, in which the high-level policy learns the sub-goal for the end-effector, and the low-level policy learns how to move the end-effector conditioned on the predicted goal. We demonstrate that this hierarchical approach achieves much better object-level generalization compared to the non-hierarchical version. We further propose a novel weighted displacement model for the high-level policy that grounds the prediction into the existing 3D structure of the scene, outperforming alternative policy representations. We show that our learned policy can zero-shot transfer to three different real robot settings: a fixed table-top Franka arm across two different labs, and an X-Arm on a mobile base, opening multiple unseen articulated objects across two labs, real lounges, and kitchens. Videos and code can be found on our project website: https://articubot.github.io/.
Authors: Zhengyao Gu, Henry Peng Zou, Yankai Chen, Aiwei Liu, Weizhi Zhang, Philip S. Yu
Abstract: Most existing work in data selection for In-Context Learning (ICL) has focused on constructing demonstrations from ground truth annotations, with limited attention given to selecting reliable self-generated annotations. In this work, we propose a three-step semi-supervised ICL framework: annotation generation, demonstration selection, and semi-supervised inference. Our baseline, Naive-SemiICL, which prompts select high-confidence self-generated demonstrations for ICL prompting, outperforms a 16-shot baseline by an average of 9.94% across 16 datasets. We further introduce IterPSD, an annotation approach that refines pseudo-demonstrations iteratively, achieving up to 6.8% additional gains in classification tasks. Lastly, we reveal a scaling law for semi-supervised ICL, where models achieve optimal performance with over 1,000 demonstrations.
Authors: Lirong Xia
Abstract: We introduces a general linear framework that unifies the study of multi-winner voting rules and proportionality axioms, demonstrating that many prominent multi-winner voting rules-including Thiele methods, their sequential variants, and approval-based committee scoring rules-are linear. Similarly, key proportionality axioms such as Justified Representation (JR), Extended JR (EJR), and their strengthened variants (PJR+, EJR+), along with core stability, can fit within this linear structure as well. Leveraging PAC learning theory, we establish general and novel upper bounds on the sample complexity of learning linear mappings. Our approach yields near-optimal guarantees for diverse classes of rules, including Thiele methods and ordered weighted average rules, and can be applied to analyze the sample complexity of learning proportionality axioms such as approximate core stability. Furthermore, the linear structure allows us to leverage prior work to extend our analysis beyond worst-case scenarios to study the likelihood of various properties of linear rules and axioms. We introduce a broad class of distributions that extend Impartial Culture for approval preferences, and show that under these distributions, with high probability, any Thiele method is resolute, CORE is non-empty, and any Thiele method satisfies CORE, among other observations on the likelihood of commonly-studied properties in social choice. We believe that this linear theory offers a new perspective and powerful new tools for designing and analyzing multi-winner rules in modern social choice applications.
Authors: Wenlun Zhang, Shimpei Ando, Kentaro Yoshioka
Abstract: The Segment Anything Model (SAM) has demonstrated strong versatility across various visual tasks. However, its large storage requirements and high computational cost pose challenges for practical deployment. Post-training quantization (PTQ) has emerged as an effective strategy for efficient deployment, but we identify two key challenges in SAM that hinder the effectiveness of existing PTQ methods: the heavy-tailed and skewed distribution of post-GELU activations, and significant inter-channel variation in linear projection activations. To address these challenges, we propose AHCPTQ, an accurate and hardware-efficient PTQ method for SAM. AHCPTQ introduces hardware-compatible Hybrid Log-Uniform Quantization (HLUQ) to manage post-GELU activations, employing log2 quantization for dense small values and uniform quantization for sparse large values to enhance quantization resolution. Additionally, AHCPTQ incorporates Channel-Aware Grouping (CAG) to mitigate inter-channel variation by progressively clustering activation channels with similar distributions, enabling them to share quantization parameters and improving hardware efficiency. The combination of HLUQ and CAG not only enhances quantization effectiveness but also ensures compatibility with efficient hardware execution. For instance, under the W4A4 configuration on the SAM-L model, AHCPTQ achieves 36.6% mAP on instance segmentation with the DINO detector, while achieving a 7.89x speedup and 8.64x energy efficiency over its floating-point counterpart in FPGA implementation.
Authors: Chang Sun, Jennifer Ngadiuba, Maurizio Pierini, Maria Spiropulu
Abstract: We explore the innovative use of MLP-Mixer models for real-time jet tagging and establish their feasibility on resource-constrained hardware like FPGAs. MLP-Mixers excel in processing sequences of jet constituents, achieving state-of-the-art performance on datasets mimicking Large Hadron Collider conditions. By using advanced optimization techniques such as High-Granularity Quantization and Distributed Arithmetic, we achieve unprecedented efficiency. These models match or surpass the accuracy of previous architectures, reduce hardware resource usage by up to 97%, double the throughput, and half the latency. Additionally, non-permutation-invariant architectures enable smart feature prioritization and efficient FPGA deployment, setting a new benchmark for machine learning in real-time data processing at particle colliders.
Authors: Yurui Chang, Bochuan Cao, Lu Lin
Abstract: While large language models have demonstrated exceptional performance across a wide range of tasks, they remain susceptible to hallucinations -- generating plausible yet factually incorrect contents. Existing methods to mitigating such risk often rely on sampling multiple full-length generations, which introduces significant response latency and becomes ineffective when the model consistently produces hallucinated outputs with high confidence. To address these limitations, we introduce Monitoring Decoding (MD), a novel framework that dynamically monitors the generation process and selectively applies in-process interventions, focusing on revising crucial tokens responsible for hallucinations. Instead of waiting until completion of multiple full-length generations, we identify hallucination-prone tokens during generation using a monitor function, and further refine these tokens through a tree-based decoding strategy. This approach ensures an enhanced factual accuracy and coherence in the generated output while maintaining efficiency. Experimental results demonstrate that MD consistently outperforms self-consistency-based approaches in both effectiveness and efficiency, achieving higher factual accuracy while significantly reducing computational overhead.
Authors: Chenhui Xu, Dancheng Liu, Jiajie Li, Amir Nassereldine, Zhaohui Li, Jinjun Xiong
Abstract: Recent advancements in cognitive science and multi-round reasoning techniques for Large Language Models (LLMs) suggest that iterative thinking processes improve problem-solving performance in complex tasks. Inspired by this, approaches like Chain-of-Thought, debating, and self-refinement have been applied to auto-regressive LLMs, achieving significant successes in tasks such as mathematical reasoning, commonsense reasoning, and multi-hop question answering. Despite these successes, the theoretical basis for how multi-round reasoning enhances problem-solving abilities remains underexplored. In this work, we investigate the approximation, learnability, and generalization properties of multi-round auto-regressive models. We show that Transformers with finite context windows are universal approximators for steps of Turing-computable functions and can approximate any Turing-computable sequence-to-sequence function through multi-round reasoning. We extend PAC learning to sequence generation and demonstrate that multi-round generation is learnable even when the sequence length exceeds the model's context window. Finally, we examine how generalization error propagates across rounds, and show how the aforementioned approaches can help constrain this error, ensuring outputs stay within an expectation boundary. This work sheds light on the systemic theoretical foundations of multi-round sequence learning and reasoning, emphasizing its role in inference complexity.
Authors: Wentai Wu, Yingliang Wu
Abstract: Data, as an observable form of knowledge, has become one of the most important factors of production for the development of Artificial Intelligence (AI). Meanwhile, increasing legislation and regulations on private and proprietary information results in scattered data sources also known as the ``data islands''. Although some collaborative learning paradigms such as Federated Learning (FL) can enable privacy-preserving training over decentralized data, they have inherent deficiencies in fairness, costs and reproducibility because of being learning-centric, which greatly limits the way how participants cooperate with each other. In light of this, we present a knowledge-centric paradigm termed \emph{Knowledge Augmentation in Federation} (KAF), with focus on how to enhance local knowledge through collaborative effort. We provide the suggested system architecture, formulate the prototypical optimization objective, and review emerging studies that employ methodologies suitable for KAF. On our roadmap, with a three-way categorization we describe the methods for knowledge expansion, knowledge filtering, and label and feature space correction in the federation. Further, we highlight several challenges and open questions that deserve more attention from the community. With our investigation, we intend to offer new insights for what collaborative learning can bring back to decentralized data.
Authors: Chun-Wun Cheng, Yining Zhao, Yanqi Cheng, Javier Montoya, Carola-Bibiane Sch\"onlieb, Angelica I Aviles-Rivero
Abstract: Image segmentation is a fundamental task in both image analysis and medical applications. State-of-the-art methods predominantly rely on encoder-decoder architectures with a U-shaped design, commonly referred to as U-Net. Recent advancements integrating transformers and MLPs improve performance but still face key limitations, such as poor interpretability, difficulty handling intrinsic noise, and constrained expressiveness due to discrete layer structures, often lacking a solid theoretical foundation.In this work, we introduce Implicit U-KAN 2.0, a novel U-Net variant that adopts a two-phase encoder-decoder structure. In the SONO phase, we use a second-order neural ordinary differential equation (NODEs), called the SONO block, for a more efficient, expressive, and theoretically grounded modeling approach. In the SONO-MultiKAN phase, we integrate the second-order NODEs and MultiKAN layer as the core computational block to enhance interpretability and representation power. Our contributions are threefold. First, U-KAN 2.0 is an implicit deep neural network incorporating MultiKAN and second order NODEs, improving interpretability and performance while reducing computational costs. Second, we provide a theoretical analysis demonstrating that the approximation ability of the MultiKAN block is independent of the input dimension. Third, we conduct extensive experiments on a variety of 2D and a single 3D dataset, demonstrating that our model consistently outperforms existing segmentation networks.
Authors: Xing Tang, Yunpeng Weng, Fuyuan Lyu, Dugang Liu, Xiuqiang He
Abstract: With the rapid growth of online investment platforms, funds can be distributed to individual customers online. The central issue is to match funds with potential customers under constraints. Most mainstream platforms adopt the recommendation formulation to tackle the problem. However, the traditional recommendation regime has its inherent drawbacks when applying the fund-matching problem with multiple constraints. In this paper, we model the fund matching under the allocation formulation. We design PTOFA, a Predict-Then-Optimize Fund Allocation framework. This data-driven framework consists of two stages, i.e., prediction and optimization, which aim to predict expected revenue based on customer behavior and optimize the impression allocation to achieve the maximum revenue under the necessary constraints, respectively. Extensive experiments on real-world datasets from an industrial online investment platform validate the effectiveness and efficiency of our solution. Additionally, the online A/B tests demonstrate PTOFA's effectiveness in the real-world fund recommendation scenario.
Authors: Idan Attias, Avrim Blum, Keziah Naggita, Donya Saless, Dravyansh Sharma, Matthew Walter
Abstract: One of the most basic lower bounds in machine learning is that in nearly any nontrivial setting, it takes $\textit{at least}$ $1/\epsilon$ samples to learn to error $\epsilon$ (and more, if the classifier being learned is complex). However, suppose that data points are agents who have the ability to improve by a small amount if doing so will allow them to receive a (desired) positive classification. In that case, we may actually be able to achieve $\textit{zero}$ error by just being "close enough". For example, imagine a hiring test used to measure an agent's skill at some job such that for some threshold $\theta$, agents who score above $\theta$ will be successful and those who score below $\theta$ will not (i.e., learning a threshold on the line). Suppose also that by putting in effort, agents can improve their skill level by some small amount $r$. In that case, if we learn an approximation $\hat{\theta}$ of $\theta$ such that $\theta \leq \hat{\theta} \leq \theta + r$ and use it for hiring, we can actually achieve error zero, in the sense that (a) any agent classified as positive is truly qualified, and (b) any agent who truly is qualified can be classified as positive by putting in effort. Thus, the ability for agents to improve has the potential to allow for a goal one could not hope to achieve in standard models, namely zero error. In this paper, we explore this phenomenon more broadly, giving general results and examining under what conditions the ability of agents to improve can allow for a reduction in the sample complexity of learning, or alternatively, can make learning harder. We also examine both theoretically and empirically what kinds of improvement-aware algorithms can take into account agents who have the ability to improve to a limited extent when it is in their interest to do so.
Authors: Huy Nguyen, Nhat Ho, Alessandro Rinaldo
Abstract: Mixture of experts (MoE) has recently emerged as an effective framework to advance the efficiency and scalability of machine learning models by softly dividing complex tasks among multiple specialized sub-models termed experts. Central to the success of MoE is an adaptive softmax gating mechanism which takes responsibility for determining the relevance of each expert to a given input and then dynamically assigning experts their respective weights. Despite its widespread use in practice, a comprehensive study on the effects of the softmax gating on the MoE has been lacking in the literature. To bridge this gap in this paper, we perform a convergence analysis of parameter estimation and expert estimation under the MoE equipped with the standard softmax gating or its variants, including a dense-to-sparse gating and a hierarchical softmax gating, respectively. Furthermore, our theories also provide useful insights into the design of sample-efficient expert structures. In particular, we demonstrate that it requires polynomially many data points to estimate experts satisfying our proposed \emph{strong identifiability} condition, namely a commonly used two-layer feed-forward network. In stark contrast, estimating linear experts, which violate the strong identifiability condition, necessitates exponentially many data points as a result of intrinsic parameter interactions expressed in the language of partial differential equations. All the theoretical results are substantiated with a rigorous guarantee.
Authors: Hongyang Zhang, Ju Jing, Jason T. L. Wang, Haimin Wang, Yasser Abduallah, Yan Xu, Khalid A. Alobaid, Hameedullah Farooki, Vasyl Yurchyshyn
Abstract: We present a transformer model, named DeepHalo, to predict the occurrence of halo coronal mass ejections (CMEs). Our model takes as input an active region (AR) and a profile, where the profile contains a time series of data samples in the AR that are collected 24 hours before the beginning of a day, and predicts whether the AR would produce a halo CME during that day. Each data sample contains physical parameters, or features, derived from photospheric vector magnetic field data taken by the Helioseismic and Magnetic Imager (HMI) on board the Solar Dynamics Observatory (SDO). We survey and match CME events in the Space Weather Database Of Notification, Knowledge, Information (DONKI) and Large Angle and Spectrometric Coronagraph (LASCO) CME Catalog, and compile a list of CMEs including halo CMEs and non-halo CMEs associated with ARs in the period between November 2010 and August 2023. We use the information gathered above to build the labels (positive versus negative) of the data samples and profiles at hand, where the labels are needed for machine learning. Experimental results show that DeepHalo with a true skill statistics (TSS) score of 0.907 outperforms a closely related long short-term memory network with a TSS score of 0.821. To our knowledge, this is the first time that the transformer model has been used for halo CME prediction.
Authors: Shady Ali, Mahmoud Ashraf, Seif Hegazy, Fatty Salem, Hoda Mokhtar, Mohamed Medhat Gaber, Mohamed Taher Alrefaie
Abstract: Evolutionary Algorithms (EAs) employ random or simplistic selection methods, limiting their exploration of solution spaces and convergence to optimal solutions. The randomness in performing crossover or mutations may limit the model's ability to evolve efficiently. This paper introduces Preference-Aligned Individual Reciprocity (PAIR), a novel selection approach leveraging Large Language Models to emulate human-like mate selection, thereby introducing intelligence to the pairing process in EAs. PAIR prompts an LLM to evaluate individuals within a population based on genetic diversity, fitness level, and crossover compatibility, guiding more informed pairing decisions. We evaluated PAIR against a baseline method called LLM-driven EA (LMEA), published recently. Results indicate that PAIR significantly outperforms LMEA across various TSP instances, achieving lower optimality gaps and improved convergence. This performance is especially noticeable when combined with the flash thinking model, demonstrating increased population diversity to escape local optima. In general, PAIR provides a new strategy in the area of in-context learning for LLM-driven selection in EAs via sophisticated preference modelling, paving the way for improved solutions and further studies into LLM-guided optimization.
Authors: Nadya Abdel Madjid, Abdulrahman Ahmad, Murad Mebrahtu, Yousef Babaa, Abdelmoamen Nasser, Sumbal Malik, Bilal Hassan, Naoufel Werghi, Jorge Dias, Majid Khonji
Abstract: As the potential for autonomous vehicles to be integrated on a large scale into modern traffic systems continues to grow, ensuring safe navigation in dynamic environments is crucial for smooth integration. To guarantee safety and prevent collisions, autonomous vehicles must be capable of accurately predicting the trajectories of surrounding traffic agents. Over the past decade, significant efforts from both academia and industry have been dedicated to designing solutions for precise trajectory forecasting. These efforts have produced a diverse range of approaches, raising questions about the differences between these methods and whether trajectory prediction challenges have been fully addressed. This paper reviews a substantial portion of recent trajectory prediction methods and devises a taxonomy to classify existing solutions. A general overview of the prediction pipeline is also provided, covering input and output modalities, modeling features, and prediction paradigms discussed in the literature. In addition, the paper discusses active research areas within trajectory prediction, addresses the posed research questions, and highlights the remaining research gaps and challenges.
Authors: Alfreds Lapkovskis, Boris Sedlak, Sindri Magn\'usson, Schahram Dustdar, Praveen Kumar Donta
Abstract: Ensuring Service Level Objectives (SLOs) in large-scale architectures, such as Distributed Computing Continuum Systems (DCCS), is challenging due to their heterogeneous nature and varying service requirements across different devices and applications. Additionally, unpredictable workloads and resource limitations lead to fluctuating performance and violated SLOs. To improve SLO compliance in DCCS, one possibility is to apply machine learning; however, the design choices are often left to the developer. To that extent, we provide a benchmark of Active Inference -- an emerging method from neuroscience -- against three established reinforcement learning algorithms (Deep Q-Network, Advantage Actor-Critic, and Proximal Policy Optimization). We consider a realistic DCCS use case: an edge device running a video conferencing application alongside a WebSocket server streaming videos. Using one of the respective algorithms, we continuously monitor key performance metrics, such as latency and bandwidth usage, to dynamically adjust parameters -- including the number of streams, frame rate, and resolution -- to optimize service quality and user experience. To test algorithms' adaptability to constant system changes, we simulate dynamically changing SLOs and both instant and gradual data-shift scenarios, such as network bandwidth limitations and fluctuating device thermal states. Although the evaluated algorithms all showed advantages and limitations, our findings demonstrate that Active Inference is a promising approach for ensuring SLO compliance in DCCS, offering lower memory usage, stable CPU utilization, and fast convergence.
Authors: Pavel Kharyuk, Sergey Matveev, Ivan Oseledets
Abstract: Drawing parallels with the way biological networks are studied, we adapt the treatment--control paradigm to explainable artificial intelligence research and enrich it through multi-parametric input alterations. In this study, we propose a framework for investigating the internal inference impacted by input data augmentations. The internal changes in network operation are reflected in activation changes measured by variance, which can be decomposed into components related to each augmentation, employing Sobol indices and Shapley values. These quantities enable one to visualize sensitivity to different variables and use them for guided masking of activations. In addition, we introduce a way of single-class sensitivity analysis where the candidates are filtered according to their matching to prediction bias generated by targeted damaging of the activations. Relying on the observed parallels, we assume that the developed framework can potentially be transferred to studying biological neural networks in complex environments.
Authors: Khoi Anh Nguyen, Linh Yen Vu, Thang Dinh Duong, Thuan Nguyen Duong, Huy Thanh Nguyen, Vinh Quang Dinh
Abstract: Visual Question Answering (VQA) is a multimodal task requiring reasoning across textual and visual inputs, which becomes particularly challenging in low-resource languages like Vietnamese due to linguistic variability and the lack of high-quality datasets. Traditional methods often rely heavily on extensive annotated datasets, computationally expensive pipelines, and large pre-trained models, specifically in the domain of Vietnamese VQA, limiting their applicability in such scenarios. To address these limitations, we propose a training framework that combines a paraphrase-based feature augmentation module with a dynamic curriculum learning strategy. Explicitly, augmented samples are considered "easy" while raw samples are regarded as "hard". The framework then utilizes a mechanism that dynamically adjusts the ratio of easy to hard samples during training, progressively modifying the same dataset to increase its difficulty level. By enabling gradual adaptation to task complexity, this approach helps the Vietnamese VQA model generalize well, thus improving overall performance. Experimental results show consistent improvements on the OpenViVQA dataset and mixed outcomes on the ViVQA dataset, highlighting both the potential and challenges of our approach in advancing VQA for Vietnamese language.
Authors: Zhihao Zhan, Wang Pang, Xiang Zhu, Yechao Bai
Abstract: We present a generic video super-resolution algorithm in this paper, based on the Diffusion Posterior Sampling framework with an unconditional video generation model in latent space. The video generation model, a diffusion transformer, functions as a space-time model. We argue that a powerful model, which learns the physics of the real world, can easily handle various kinds of motion patterns as prior knowledge, thus eliminating the need for explicit estimation of optical flows or motion parameters for pixel alignment. Furthermore, a single instance of the proposed video diffusion transformer model can adapt to different sampling conditions without re-training. Due to limited computational resources and training data, our experiments provide empirical evidence of the algorithm's strong super-resolution capabilities using synthetic data.
Authors: Pedram Asef, Mouloud Denai, Johannes J. H. Paulides, Bruno Ricardo Marques, Andrew Lapthorn
Abstract: The commutation angle is defined as the angle between the fundamental of the motor phase current and the fundamental of the back-EMF. It can be utilised to provide a compensating effect in IPMSMs. This is due to the reluctance torque component being dependent on the commutation angle of the phase current even before entering the extended speed range. A real-time maximum torque per current and voltage strategy is demonstrated to find the trajectory and optimum commutation angles, gamma, where the level of accuracy depends on the application and available computational speed. A magnet volume reduction using a novel multi-criteria local Latin hypercube refinement (MLHR) sampling system is also presented to improve the optimisation process. The proposed new technique minimises the magnet mass to motor torque density whilst maintaining a similar phase current level. A mapping of gamma allows the determination of the optimum angles, as shown in this paper. The 3rd generation Toyota Prius IPMSM is considered as the reference motor, where the rotor configuration is altered to allow for an individual assessment.
Authors: I-Jung Hsu, Chih-Hsun Lin, Chia-Mu Yu, Sy-Yen Kuo, Chun-Ying Huang
Abstract: Trajectory data, which tracks movements through geographic locations, is crucial for improving real-world applications. However, collecting such sensitive data raises considerable privacy concerns. Local differential privacy (LDP) offers a solution by allowing individuals to locally perturb their trajectory data before sharing it. Despite its privacy benefits, LDP protocols are vulnerable to data poisoning attacks, where attackers inject fake data to manipulate aggregated results. In this work, we make the first attempt to analyze vulnerabilities in several representative LDP trajectory protocols. We propose \textsc{TraP}, a heuristic algorithm for data \underline{P}oisoning attacks using a prefix-suffix method to optimize fake \underline{Tra}jectory selection, significantly reducing computational complexity. Our experimental results demonstrate that our attack can substantially increase target pattern occurrences in the perturbed trajectory dataset with few fake users. This study underscores the urgent need for robust defenses and better protocol designs to safeguard LDP trajectory data against malicious manipulation.
Authors: Ahmed Njifenjou, Virgile Sucal, Bassam Jabaian, Fabrice Lef\`evre
Abstract: The prevailing paradigm in the domain of Open-Domain Dialogue agents predominantly focuses on the English language, encompassing both models and datasets. Furthermore, the financial and temporal investments required for crowdsourcing such datasets for finetuning are substantial, particularly when multiple languages are involved. Fortunately, advancements in Large Language Models (LLMs) have unveiled a plethora of possibilities across diverse tasks. Specifically, instruction-tuning has enabled LLMs to execute tasks based on natural language instructions, occasionally surpassing the performance of human crowdworkers. Additionally, these models possess the capability to function in various languages within a single thread. Consequently, to generate new samples in different languages, we propose leveraging these capabilities to replicate the data collection process. We introduce a pipeline for generating Open-Domain Dialogue data in multiple Target Languages using LLMs, with demonstrations provided in a unique Source Language. By eschewing explicit Machine Translation in this approach, we enhance the adherence to language-specific nuances. We apply this methodology to the PersonaChat dataset. To enhance the openness of generated dialogues and mimic real life scenarii, we added the notion of speech events corresponding to the type of conversation the speakers are involved in and also that of common ground which represents the premises of a conversation.
Authors: Jiajun Yu, Yizhen Zheng, Huan Yee Koh, Shirui Pan, Tianyue Wang, Haishuai Wang
Abstract: Molecular optimization is a crucial yet complex and time-intensive process that often acts as a bottleneck for drug development. Traditional methods rely heavily on trial and error, making multi-objective optimization both time-consuming and resource-intensive. Current AI-based methods have shown limited success in handling multi-objective optimization tasks, hampering their practical utilization. To address this challenge, we present MultiMol, a collaborative large language model (LLM) system designed to guide multi-objective molecular optimization. MultiMol comprises two agents, including a data-driven worker agent and a literature-guided research agent. The data-driven worker agent is a large language model being fine-tuned to learn how to generate optimized molecules considering multiple objectives, while the literature-guided research agent is responsible for searching task-related literature to find useful prior knowledge that facilitates identifying the most promising optimized candidates. In evaluations across six multi-objective optimization tasks, MultiMol significantly outperforms existing methods, achieving a 82.30% success rate, in sharp contrast to the 27.50% success rate of current strongest methods. To further validate its practical impact, we tested MultiMol on two real-world challenges. First, we enhanced the selectivity of Xanthine Amine Congener (XAC), a promiscuous ligand that binds both A1R and A2AR, successfully biasing it towards A1R. Second, we improved the bioavailability of Saquinavir, an HIV-1 protease inhibitor with known bioavailability limitations. Overall, these results indicate that MultiMol represents a highly promising approach for multi-objective molecular optimization, holding great potential to accelerate the drug development process and contribute to the advancement of pharmaceutical research.
Authors: Ali Erkan, Tunga G\"ung\"or
Abstract: Aspect-based sentiment analysis has gained significant attention in recent years due to its ability to provide fine-grained insights for sentiment expressions related to specific features of entities. An important component of aspect-based sentiment analysis is aspect extraction, which involves identifying and extracting aspect terms from text. Effective aspect extraction serves as the foundation for accurate sentiment analysis at the aspect level. In this paper, we propose aspect extraction models that use different types of embeddings for words and part-of-speech tags and that combine several learning models. We also propose tree positional encoding that is based on dependency parsing output to capture better the aspect positions in sentences. In addition, a new aspect extraction dataset is built for Turkish by machine translating an English dataset in a controlled setting. The experiments conducted on two Turkish datasets showed that the proposed models mostly outperform the studies that use the same datasets, and incorporating tree positional encoding increases the performance of the models.
Authors: Anna Kuchko
Abstract: We consider Inverse Optimal Stopping (IOS) problem where, based on stopped expert trajectories, one aims to recover the optimal stopping region through continuation and stopping gain functions approximation. The uniqueness of the stopping region allows the use of IOS in real-world applications with safety concerns. While current state-of-the-art inverse reinforcement learning methods recover both a Q-function and the corresponding optimal policy, they fail to account for specific challenges posed by optimal stopping problems. These include data sparsity near the stopping region, non-Markovian nature of the continuation gain, a proper treatment of boundary conditions, the need for a stable offline approach for risk-sensitive applications, and a lack of a quality evaluation metric. These challenges are addressed with the proposed Dynamics-Aware Offline Inverse Q-Learning for Optimal Stopping (DO-IQS), which incorporates temporal information by approximating the cumulative continuation gain together with the world dynamics and the Q-function without querying to the environment. Moreover, a confidence-based oversampling approach is proposed to treat the data sparsity problem. We demonstrate the performance of our models on real and artificial data including an optimal intervention for critical events problem.
Authors: Maryam Al Shami, Jun Yan, Emmanuel Thepie Fapi
Abstract: Open Radio Access Network (O-RAN) adopts a flexible, open, and virtualized structure with standardized interfaces, reducing dependency on a single supplier. Conflict management in O-RAN refers to the process of identifying and resolving conflicts between network applications. xApps are applications deployed at the RAN Intelligent Controller (RIC) that leverage advanced AI/ML algorithms to make dynamic decisions for network optimization. The lack of a unified mechanism to coordinate and prioritize the actions of different applications can create three types of conflicts (direct, indirect, and implicit). In our paper, we introduce a novel data-driven GCN-based method called Graph-based xApps Conflict and Root Cause Analysis Engine (GRACE) based on Graph Convolutional Network (GCN). It detects three types of conflicts (direct, indirect, and implicit) and pinpoints the root causes (xApps). GRACE captures the complex and hidden dependencies among the xApps, the controlled parameters, and the KPIs in O-RAN to detect possible conflicts. Then, it identifies the root causes (xApps) contributing to the detected conflicts. The proposed method was tested on highly imbalanced datasets where the number of conflict instances ranges from 40% to 10%. The model is tested in a setting that simulates real-world scenarios where conflicts are rare to assess its performance and generalizability. Experimental results demonstrate an exceptional performance, achieving a high F1-score greater than 98% for all the case studies.
Authors: Yixin Su, Wei Jiang, Fangquan Lin, Cheng Yang, Sarah M. Erfani, Junhao Gan, Yunxiang Zhao, Ruixuan Li, Rui Zhang
Abstract: In recommender systems, the patterns of user behaviors (e.g., purchase, click) may vary greatly in different contexts (e.g., time and location). This is because user behavior is jointly determined by two types of factors: intrinsic factors, which reflect consistent user preference, and extrinsic factors, which reflect external incentives that may vary in different contexts. Differentiating between intrinsic and extrinsic factors helps learn user behaviors better. However, existing studies have only considered differentiating them from a single, pre-defined context (e.g., time or location), ignoring the fact that a user's extrinsic factors may be influenced by the interplay of various contexts at the same time. In this paper, we propose the Intrinsic-Extrinsic Disentangled Recommendation (IEDR) model, a generic framework that differentiates intrinsic from extrinsic factors considering various contexts simultaneously, enabling more accurate differentiation of factors and hence the improvement of recommendation accuracy. IEDR contains a context-invariant contrastive learning component to capture intrinsic factors, and a disentanglement component to extract extrinsic factors under the interplay of various contexts. The two components work together to achieve effective factor learning. Extensive experiments on real-world datasets demonstrate IEDR's effectiveness in learning disentangled factors and significantly improving recommendation accuracy by up to 4% in NDCG.
Authors: Milin Patel, Rolf Jung
Abstract: Safety of the Intended Functionality (SOTIF) addresses sensor performance limitations and deep learning-based object detection insufficiencies to ensure the intended functionality of Automated Driving Systems (ADS). This paper presents a methodology examining the adaptability and performance evaluation of the 3D object detection methods on a LiDAR point cloud dataset generated by simulating a SOTIF-related Use Case. The major contributions of this paper include defining and modelling a SOTIF-related Use Case with 21 diverse weather conditions and generating a LiDAR point cloud dataset suitable for application of 3D object detection methods. The dataset consists of 547 frames, encompassing clear, cloudy, rainy weather conditions, corresponding to different times of the day, including noon, sunset, and night. Employing MMDetection3D and OpenPCDET toolkits, the performance of State-of-the-Art (SOTA) 3D object detection methods is evaluated and compared by testing the pre-trained Deep Learning (DL) models on the generated dataset using Average Precision (AP) and Recall metrics.
Authors: Irched Chafaa, Giacomo Bacci, Luca Sanguinetti
Abstract: Power allocation is an important task in wireless communication networks. Classical optimization algorithms and deep learning methods, while effective in small and static scenarios, become either computationally demanding or unsuitable for large and dynamic networks with varying user loads. This letter explores the potential of transformer-based deep learning models to address these challenges. We propose a transformer neural network to jointly predict optimal uplink and downlink power using only user and access point positions. The max-min fairness problem in cell-free massive multiple input multiple output systems is considered. Numerical results show that the trained model provides near-optimal performance and adapts to varying numbers of users and access points without retraining, additional processing, or updating its neural network architecture. This demonstrates the effectiveness of the proposed model in achieving robust and flexible power allocation for dynamic networks.
Authors: Ernesto Garcia, Paola Bermolen, Matthieu Jonckheere, Seva Shneer
Abstract: We investigate efficient exploration strategies of environments with unknown stochastic dynamics and sparse rewards. Specifically, we analyze first the impact of parallel simulations on the probability of reaching rare states within a finite time budget. Using simplified models based on random walks and L\'evy processes, we provide analytical results that demonstrate a phase transition in reaching probabilities as a function of the number of parallel simulations. We identify an optimal number of parallel simulations that balances exploration diversity and time allocation. Additionally, we analyze a restarting mechanism that exponentially enhances the probability of success by redirecting efforts toward more promising regions of the state space. Our findings contribute to a more qualitative and quantitative theory of some exploration schemes in reinforcement learning, offering insights into developing more efficient strategies for environments characterized by rare events.
Authors: J{\o}rgen Anker Olsen, Grzegorz Malczyk, Kostas Alexis
Abstract: Exploring planetary bodies with lower gravity, such as the moon and Mars, allows legged robots to utilize jumping as an efficient form of locomotion thus giving them a valuable advantage over traditional rovers for exploration. Motivated by this fact, this paper presents the design, simulation, and learning-based "in-flight" attitude control of Olympus, a jumping legged robot tailored to the gravity of Mars. First, the design requirements are outlined followed by detailing how simulation enabled optimizing the robot's design - from its legs to the overall configuration - towards high vertical jumping, forward jumping distance, and in-flight attitude reorientation. Subsequently, the reinforcement learning policy used to track desired in-flight attitude maneuvers is presented. Successfully crossing the sim2real gap, extensive experimental studies of attitude reorientation tests are demonstrated.
Authors: Hanxin Zhang, Abdulqader Dhafer, Zhou Daniel Hao, Hongbiao Dong
Abstract: We propose a novel system for robot-to-human object handover that emulates human coworker interactions. Unlike most existing studies that focus primarily on grasping strategies and motion planning, our system focus on 1. inferring human handover intents, 2. imagining spatial handover configuration. The first one integrates multimodal perception-combining visual and verbal cues-to infer human intent. The second one using a diffusion-based model to generate the handover configuration, involving the spacial relationship among robot's gripper, the object, and the human hand, thereby mimicking the cognitive process of motor imagery. Experimental results demonstrate that our approach effectively interprets human cues and achieves fluent, human-like handovers, offering a promising solution for collaborative robotics. Code, videos, and data are available at: https://i3handover.github.io.
Authors: Lida Chen, Dong Xu, Chenxin An, Xintao Wang, Yikai Zhang, Jiangjie Chen, Zujie Liang, Feng Wei, Jiaqing Liang, Yanghua Xiao, Wei Wang
Abstract: Large Language Models (LLMs) face efficiency bottlenecks due to the quadratic complexity of the attention mechanism when processing long contexts. Sparse attention methods offer a promising solution, but existing approaches often suffer from incomplete effective context and/or require complex implementation of pipeline. We present a comprehensive analysis of sparse attention for autoregressive LLMs from the respective of receptive field, recognize the suboptimal nature of existing methods for expanding the receptive field, and introduce PowerAttention, a novel sparse attention design that facilitates effective and complete context extension through the theoretical analysis. PowerAttention achieves exponential receptive field growth in $d$-layer LLMs, allowing each output token to attend to $2^d$ tokens, ensuring completeness and continuity of the receptive field. Experiments demonstrate that PowerAttention outperforms existing static sparse attention methods by $5\sim 40\%$, especially on tasks demanding long-range dependencies like Passkey Retrieval and RULER, while maintaining a comparable time complexity to sliding window attention. Efficiency evaluations further highlight PowerAttention's superior speedup in both prefilling and decoding phases compared with dynamic sparse attentions and full attention ($3.0\times$ faster on 128K context), making it a highly effective and user-friendly solution for processing long sequences in LLMs.
Authors: Anastasia Georgiou, Daniel Jungen, Luise Kaven, Verena Hunstig, Constantine Frangakis, Ioannis Kevrekidis, Alexander Mitsos
Abstract: Bayesian Optimization (BO) with Gaussian Processes relies on optimizing an acquisition function to determine sampling. We investigate the advantages and disadvantages of using a deterministic global solver (MAiNGO) compared to conventional local and stochastic global solvers (L-BFGS-B and multi-start, respectively) for the optimization of the acquisition function. For CPU efficiency, we set a time limit for MAiNGO, taking the best point as optimal. We perform repeated numerical experiments, initially using the Muller-Brown potential as a benchmark function, utilizing the lower confidence bound acquisition function; we further validate our findings with three alternative benchmark functions. Statistical analysis reveals that when the acquisition function is more exploitative (as opposed to exploratory), BO with MAiNGO converges in fewer iterations than with the local solvers. However, when the dataset lacks diversity, or when the acquisition function is overly exploitative, BO with MAiNGO, compared to the local solvers, is more likely to converge to a local rather than a global ly near-optimal solution of the black-box function. L-BFGS-B and multi-start mitigate this risk in BO by introducing stochasticity in the selection of the next sampling point, which enhances the exploration of uncharted regions in the search space and reduces dependence on acquisition function hyperparameters. Ultimately, suboptimal optimization of poorly chosen acquisition functions may be preferable to their optimal solution. When the acquisition function is more exploratory, BO with MAiNGO, multi-start, and L-BFGS-B achieve comparable probabilities of convergence to a globally near-optimal solution (although BO with MAiNGO may require more iterations to converge under these conditions).
Authors: Haoze Li, Jun Xie
Abstract: A major challenge in causal discovery from observational data is the absence of perfect interventions, making it difficult to distinguish causal features from spurious ones. We propose an innovative approach, Feature Matching Intervention (FMI), which uses a matching procedure to mimic perfect interventions. We define causal latent graphs, extending structural causal models to latent feature space, providing a framework that connects FMI with causal graph learning. Our feature matching procedure emulates perfect interventions within these causal latent graphs. Theoretical results demonstrate that FMI exhibits strong out-of-distribution (OOD) generalizability. Experiments further highlight FMI's superior performance in effectively identifying causal features solely from observational data.
Authors: Andrei V. Ermolaev, Mathilde Hary, Lev Leybov, Piotr Ryczkowski, Anas Skalli, Daniel Brunner, Go\"ery Genty, John M. Dudley
Abstract: We report a generalized nonlinear Schr\"odinger equation simulation model of an extreme learning machine based on optical fiber propagation. Using handwritten digit classification as a benchmark, we study how accuracy depends on propagation dynamics, as well as parameters governing spectral encoding, readout, and noise. Test accuracies of over 91% and 93% are found for propagation in the anomalous and normal dispersion regimes respectively. Our simulation results also suggest that quantum noise on the input pulses introduces an intrinsic penalty to ELM performance.
Authors: Jessica Hoffmann, Christiane Ahlheim, Zac Yu, Aria Walfrand, Jarvis Jin, Marie Tano, Ahmad Beirami, Erin van Liemt, Nithum Thain, Hakim Sidahmed, Lucas Dixon
Abstract: This paper describes the construction of a dataset and the evaluation of training methods to improve generative large language models' (LLMs) ability to answer queries on sensitive topics with a Neutral Point of View (NPOV), i.e., to provide significantly more informative, diverse and impartial answers. The dataset, the SHQ-NPOV dataset, comprises 300 high-quality, human-written quadruplets: a query on a sensitive topic, an answer, an NPOV rating, and a set of links to source texts elaborating the various points of view. The first key contribution of this paper is a new methodology to create such datasets through iterative rounds of human peer-critique and annotator training, which we release alongside the dataset. The second key contribution is the identification of a highly effective training regime for parameter-efficient reinforcement learning (PE-RL) to improve NPOV generation. We compare and extensively evaluate PE-RL and multiple baselines-including LoRA finetuning (a strong baseline), SFT and RLHF. PE-RL not only improves on overall NPOV quality compared to the strongest baseline ($97.06\%\rightarrow 99.08\%$), but also scores much higher on features linguists identify as key to separating good answers from the best answers ($60.25\%\rightarrow 85.21\%$ for presence of supportive details, $68.74\%\rightarrow 91.43\%$ for absence of oversimplification). A qualitative analysis corroborates this. Finally, our evaluation finds no statistical differences between results on topics that appear in the training dataset and those on separated evaluation topics, which provides strong evidence that our approach to training PE-RL exhibits very effective out of topic generalization.
Authors: Tushar Aggarwal, Swayam Singh, Abhijeet Awasthi, Aditya Kanade, Nagarajan Natarajan
Abstract: Software engineering activities frequently involve edits to existing code. However, contemporary code language models (LMs) lack the ability to handle diverse types of code-edit requirements. In this work, we attempt to overcome this shortcoming through (1) a novel synthetic data generation pipeline and (2) a robust model adaptation algorithm. Starting with seed code examples and diverse editing criteria, our pipeline generates high-quality samples comprising original and modified code, along with natural language instructions in different styles and verbosity. Today's code LMs come bundled with strong abilities, such as code generation and instruction following, which should not be lost due to fine-tuning. To ensure this, we propose a novel adaptation algorithm, SeleKT, that (a) leverages a dense gradient-based step to identify the weights that are most important for code editing, and (b) does a sparse projection onto the base model to avoid overfitting. Using our approach, we obtain a new series of models NextCoder (adapted from QwenCoder-2.5) that achieves strong results on five code-editing benchmarks, outperforming comparable size models and even several larger ones. We show the generality of our approach on two model families (DeepSeekCoder and QwenCoder), compare against other fine-tuning approaches, and demonstrate robustness by showing retention of code generation abilities post adaptation.
Authors: Liang Hong
Abstract: In the current insurance literature, prediction of insurance claims in the regression problem is often performed with a statistical model. This model-based approach may suffer from several drawbacks: (i) model misspecification, (ii) selection effect, and (iii) lack of finite-sample validity. This article addresses these three issues simultaneously by employing conformal prediction-a general machine learning strategy for valid predictions. The proposed method is both model-free and tuning-parameter-free. It also guarantees finite-sample validity at a pre-assigned coverage probability level.
Authors: Gustaw Opie{\l}ka, Hannes Rosenbusch, Claire E. Stevenson
Abstract: Analogical reasoning relies on conceptual abstractions, but it is unclear whether Large Language Models (LLMs) harbor such internal representations. We explore distilled representations from LLM activations and find that function vectors (FVs; Todd et al., 2024) - compact representations for in-context learning (ICL) tasks - are not invariant to simple input changes (e.g., open-ended vs. multiple-choice), suggesting they capture more than pure concepts. Using representational similarity analysis (RSA), we localize a small set of attention heads that encode invariant concept vectors (CVs) for verbal concepts like "antonym". These CVs function as feature detectors that operate independently of the final output - meaning that a model may form a correct internal representation yet still produce an incorrect output. Furthermore, CVs can be used to causally guide model behaviour. However, for more abstract concepts like "previous" and "next", we do not observe invariant linear representations, a finding we link to generalizability issues LLMs display within these domains.
Authors: Jeremy McMahan, Young Wu, Yudong Chen, Xiaojin Zhu, Qiaomin Xie
Abstract: In this work, we develop a reward design framework for installing a desired behavior as a strict equilibrium across standard solution concepts: dominant strategy equilibrium, Nash equilibrium, correlated equilibrium, and coarse correlated equilibrium. We also extend our framework to capture the Markov-perfect equivalents of each solution concept. Central to our framework is a comprehensive mathematical characterization of strictly installable, based on the desired solution concept and the behavior's structure. These characterizations lead to efficient iterative algorithms, which we generalize to handle optimization objectives through linear programming. Finally, we explore how our results generalize to bounded rational agents.
Authors: Mingkang Zhu, Xi Chen, Zhongdao Wang, Bei Yu, Hengshuang Zhao, Jiaya Jia
Abstract: Large language models (LLMs) are trained on enormous documents that contain extensive world knowledge. However, it is still not well-understood how knowledge is acquired via autoregressive pre-training. This lack of understanding greatly hinders effective knowledge learning, especially for continued pretraining on up-to-date information, as this evolving information often lacks diverse repetitions like foundational knowledge. In this paper, we focus on understanding and improving LLM knowledge learning. We found and verified that knowledge learning for LLMs can be deemed as an implicit supervised task hidden in the autoregressive pre-training objective. Our findings suggest that knowledge learning for LLMs would benefit from methods designed to improve generalization ability for supervised tasks. Based on our analysis, we propose the formatting-based data augmentation to grow in-distribution samples, which does not present the risk of altering the facts embedded in documents as text paraphrasing. We also introduce sharpness-aware minimization as an effective optimization algorithm to better improve generalization. Moreover, our analysis and method can be readily extended to instruction tuning. Extensive experiment results validate our findings and demonstrate our methods' effectiveness in both continued pre-training and instruction tuning. This paper offers new perspectives and insights to interpret and design effective strategies for LLM knowledge learning.
Authors: Annie S. Chen, Alec M. Lessing, Yuejiang Liu, Chelsea Finn
Abstract: Many robot demonstration datasets contain heterogeneous demonstrations of varying quality. This heterogeneity may benefit policy pre-training, but can hinder robot performance when used with a final imitation learning objective. In particular, some strategies in the data may be less reliable than others or may be underrepresented in the data, leading to poor performance when such strategies are sampled at test time. Moreover, such unreliable or underrepresented strategies can be difficult even for people to discern, and sifting through demonstration datasets is time-consuming and costly. On the other hand, policy performance when trained on such demonstrations can reflect the reliability of different strategies. We thus propose for robots to self-curate based on online robot experience (Demo-SCORE). More specifically, we train and cross-validate a classifier to discern successful policy roll-outs from unsuccessful ones and use the classifier to filter heterogeneous demonstration datasets. Our experiments in simulation and the real world show that Demo-SCORE can effectively identify suboptimal demonstrations without manual curation. Notably, Demo-SCORE achieves over 15-35% higher absolute success rate in the resulting policy compared to the base policy trained with all original demonstrations.
Authors: Xuandong Zhao, Will Cai, Tianneng Shi, David Huang, Licong Lin, Song Mei, Dawn Song
Abstract: Existing training-time safety alignment techniques for large language models (LLMs) remain vulnerable to jailbreak attacks. Direct preference optimization (DPO), a widely deployed alignment method, exhibits limitations in both experimental and theoretical contexts as its loss function proves suboptimal for refusal learning. Through gradient-based analysis, we identify these shortcomings and propose an improved safety alignment that disentangles DPO objectives into two components: (1) robust refusal training, which encourages refusal even when partial unsafe generations are produced, and (2) targeted unlearning of harmful knowledge. This approach significantly increases LLM robustness against a wide range of jailbreak attacks, including prefilling, suffix, and multi-turn attacks across both in-distribution and out-of-distribution scenarios. Furthermore, we introduce a method to emphasize critical refusal tokens by incorporating a reward-based token-level weighting mechanism for refusal learning, which further improves the robustness against adversarial exploits. Our research also suggests that robustness to jailbreak attacks is correlated with token distribution shifts in the training process and internal representations of refusal and harmful tokens, offering valuable directions for future research in LLM safety alignment. The code is available at https://github.com/wicai24/DOOR-Alignment
Authors: Jonas Knecht, Anna Zink, Jonathan Kolstad, Maya Petersen
Abstract: We present a deep learning-based approach to studying dynamic clinical behavioral regimes in diverse non-randomized healthcare settings. Our proposed methodology - deep causal behavioral policy learning (DC-BPL) - uses deep learning algorithms to learn the distribution of high-dimensional clinical action paths, and identifies the causal link between these action paths and patient outcomes. Specifically, our approach: (1) identifies the causal effects of provider assignment on clinical outcomes; (2) learns the distribution of clinical actions a given provider would take given evolving patient information; (3) and combines these steps to identify the optimal provider for a given patient type and emulate that provider's care decisions. Underlying this strategy, we train a large clinical behavioral model (LCBM) on electronic health records data using a transformer architecture, and demonstrate its ability to estimate clinical behavioral policies. We propose a novel interpretation of a behavioral policy learned using the LCBM: that it is an efficient encoding of complex, often implicit, knowledge used to treat a patient. This allows us to learn a space of policies that are critical to a wide range of healthcare applications, in which the vast majority of clinical knowledge is acquired tacitly through years of practice and only a tiny fraction of information relevant to patient care is written down (e.g. in textbooks, studies or standardized guidelines).
Authors: Sourajit Das, Navid NaderiAlizadeh, Rahul Mangharam, Alejandro Ribeiro
Abstract: This paper addresses the challenge of packet-based information routing in large-scale wireless communication networks. The problem is framed as a constrained statistical learning task, where each network node operates using only local information. Opportunistic routing exploits the broadcast nature of wireless communication to dynamically select optimal forwarding nodes, enabling the information to reach the destination through multiple relay nodes simultaneously. To solve this, we propose a State-Augmentation (SA) based distributed optimization approach aimed at maximizing the total information handled by the source nodes in the network. The problem formulation leverages Graph Neural Networks (GNNs), which perform graph convolutions based on the topological connections between network nodes. Using an unsupervised learning paradigm, we extract routing policies from the GNN architecture, enabling optimal decisions for source nodes across various flows. Numerical experiments demonstrate that the proposed method achieves superior performance when training a GNN-parameterized model, particularly when compared to baseline algorithms. Additionally, applying the method to real-world network topologies and wireless ad-hoc network test beds validates its effectiveness, highlighting the robustness and transferability of GNNs.
Authors: Jun Chen, Jia Wang, Ruibin Li, Han Zhou, Wei Dong, Huan Liu, Yuanhao Yu
Abstract: Optimal transport has found widespread applications in signal processing and machine learning. Among its many equivalent formulations, optimal transport seeks to reconstruct a random variable/vector with a prescribed distribution at the destination while minimizing the expected distortion relative to a given random variable/vector at the source. However, in practice, certain constraints may render the optimal transport plan infeasible. In this work, we consider three types of constraints: rate constraints, dimension constraints, and channel constraints, motivated by perception-aware lossy compression, generative principal component analysis, and deep joint source-channel coding, respectively. Special attenion is given to the setting termed Gaussian Wasserstein optimal transport, where both the source and reconstruction variables are multivariate Gaussian, and the end-to-end distortion is measured by the mean squared error. We derive explicit results for the minimum achievable mean squared error under the three aforementioned constraints when the covariance matrices of the source and reconstruction variables commute.
Authors: Ryozo Masukawa, Sanggeon Yun, Sungheon Jeong, Wenjun Huang, Yang Ni, Ian Bryant, Nathaniel D. Bastian, Mohsen Imani
Abstract: Traffic classification is vital for cybersecurity, yet encrypted traffic poses significant challenges. We present PacketCLIP, a multi-modal framework combining packet data with natural language semantics through contrastive pretraining and hierarchical Graph Neural Network (GNN) reasoning. PacketCLIP integrates semantic reasoning with efficient classification, enabling robust detection of anomalies in encrypted network flows. By aligning textual descriptions with packet behaviors, it offers enhanced interpretability, scalability, and practical applicability across diverse security scenarios. PacketCLIP achieves a 95% mean AUC, outperforms baselines by 11.6%, and reduces model size by 92%, making it ideal for real-time anomaly detection. By bridging advanced machine learning techniques and practical cybersecurity needs, PacketCLIP provides a foundation for scalable, efficient, and interpretable solutions to tackle encrypted traffic classification and network intrusion detection challenges in resource-constrained environments.
Authors: {\L}ukasz Struski, Marcin Mazur, Pawe{\l} Batorski, Przemys{\l}aw Spurek, Jacek Tabor
Abstract: Many crucial problems in deep learning and statistical inference are caused by a variational gap, i.e., a difference between model evidence (log-likelihood) and evidence lower bound (ELBO). In particular, in a classical VAE setting that involves training via an ELBO cost function, it is difficult to provide a robust comparison of the effects of training between models, since we do not know a log-likelihood of data (but only its lower bound). In this paper, to deal with this problem, we introduce a general and effective upper bound, which allows us to efficiently approximate the evidence of data. We provide extensive theoretical and experimental studies of our approach, including its comparison to the other state-of-the-art upper bounds, as well as its application as a tool for the evaluation of models that were trained on various lower bounds.
Authors: Thorsten Eisenhofer, Doreen Riepel, Varun Chandrasekaran, Esha Ghosh, Olga Ohrimenko, Nicolas Papernot
Abstract: Machine unlearning aims to remove points from the training dataset of a machine learning model after training: e.g., when a user requests their data to be deleted. While many unlearning methods have been proposed, none of them enable users to audit the procedure. Furthermore, recent work shows a user is unable to verify whether their data was unlearnt from an inspection of the model parameter alone. Rather than reasoning about parameters, we propose to view verifiable unlearning as a security problem. To this end, we present the first cryptographic definition of verifiable unlearning to formally capture the guarantees of an unlearning system. In this framework, the server first computes a proof that the model was trained on a dataset D. Given a user's data point d requested to be deleted, the server updates the model using an unlearning algorithm. It then provides a proof of the correct execution of unlearning and that d is not part of D', where D' is the new training dataset (i.e., d has been removed). Our framework is generally applicable to different unlearning techniques that we abstract as admissible functions. We instantiate a protocol in the framework, based on cryptographic assumptions, using SNARKs and hash chains. Finally, we implement the protocol for three different unlearning techniques and validate its feasibility for linear regression, logistic regression, and neural networks.
Authors: Geyu Liang, Gavin Zhang, Salar Fattahi, Richard Y. Zhang
Abstract: This paper focuses on the noiseless complete dictionary learning problem, where the goal is to represent a set of given signals as linear combinations of a small number of atoms from a learned dictionary. There are two main challenges faced by theoretical and practical studies of dictionary learning: the lack of theoretical guarantees for practically-used heuristic algorithms and their poor scalability when dealing with huge-scale datasets. Towards addressing these issues, we propose a simple and efficient algorithm that provably recovers the ground truth when applied to the nonconvex and discrete formulation of the problem in the noiseless setting. We also extend our proposed method to mini-batch and online settings where the data is huge-scale or arrives continuously over time. At the core of our proposed method lies an efficient preconditioning technique that transforms the unknown dictionary to a near-orthonormal one, for which we prove a simple alternating minimization technique converges linearly to the ground truth under minimal conditions. Our numerical experiments on synthetic and real datasets showcase the superiority of our method compared with the existing techniques.
Authors: Tehila Dahan, Kfir Y. Levy
Abstract: We consider stochastic convex optimization problems where the objective is an expectation over smooth functions. For this setting we suggest a novel gradient estimate that combines two recent mechanism that are related to notion of momentum. Then, we design an SGD-style algorithm as well as an accelerated version that make use of this new estimator, and demonstrate the robustness of these new approaches to the choice of the learning rate. Concretely, we show that these approaches obtain the optimal convergence rates for both noiseless and noisy case with the same choice of fixed learning rate. Moreover, for the noisy case we show that these approaches achieve the same optimal bound for a very wide range of learning rates.
Authors: Zhibo Xing, Zijian Zhang, Ziang Zhang, Zhen Li, Meng Li, Jiamou Liu, Zongyang Zhang, Yi Zhao, Qi Sun, Liehuang Zhu, Giovanni Russello
Abstract: Over recent decades, machine learning has significantly advanced network communication, enabling improved decision-making, user behavior analysis, and fault detection. Decentralized approaches, where participants exchange computation results instead of raw private data, mitigate these risks but introduce challenges related to trust and verifiability. A critical issue arises: How can one ensure the integrity and validity of computation results shared by other participants? Existing survey articles predominantly address security and privacy concerns in decentralized machine learning, whereas this survey uniquely highlights the emerging issue of verifiability. Recognizing the critical role of zero-knowledge proofs in ensuring verifiability, we present a comprehensive review of Zero-Knowledge Proof-based Verifiable Machine Learning (ZKP-VML). To clarify the research problem, we present a definition of ZKP-VML consisting of four algorithms, along with several corresponding key security properties. Besides, we provide an overview of the current research landscape by systematically organizing the research timeline and categorizing existing schemes based on their security properties. Furthermore, through an in-depth analysis of each existing scheme, we summarize their technical contributions and optimization strategies, aiming to uncover common design principles underlying ZKP-VML schemes. Building on the reviews and analysis presented, we identify current research challenges and suggest future research directions. To the best of our knowledge, this is the most comprehensive survey to date on verifiable decentralized machine learning and ZKP-VML.
Authors: Mert Ketenci, Adler Perotte, No\'emie Elhadad, I\~nigo Urteaga
Abstract: We introduce a novel stochastic variational inference method for Gaussian process ($\mathcal{GP}$) regression, by deriving a posterior over a learnable set of coresets: i.e., over pseudo-input/output, weighted pairs. Unlike former free-form variational families for stochastic inference, our coreset-based variational $\mathcal{GP}$ (CVGP) is defined in terms of the $\mathcal{GP}$ prior and the (weighted) data likelihood. This formulation naturally incorporates inductive biases of the prior, and ensures its kernel and likelihood dependencies are shared with the posterior. We derive a variational lower-bound on the log-marginal likelihood by marginalizing over the latent $\mathcal{GP}$ coreset variables, and show that CVGP's lower-bound is amenable to stochastic optimization. CVGP reduces the dimensionality of the variational parameter search space to linear $\mathcal{O}(M)$ complexity, while ensuring numerical stability at $\mathcal{O}(M^3)$ time complexity and $\mathcal{O}(M^2)$ space complexity.
Authors: Yifan Lin, Yuhao Wang, Enlu Zhou
Abstract: Reinforcement learning provides a mathematical framework for learning-based control, whose success largely depends on the amount of data it can utilize. The efficient utilization of historical trajectories obtained from previous policies is essential for expediting policy optimization. Empirical evidence has shown that policy gradient methods based on importance sampling work well. However, existing literature often neglect the interdependence between trajectories from different iterations, and the good empirical performance lacks a rigorous theoretical justification. In this paper, we study a variant of the natural policy gradient method with reusing historical trajectories via importance sampling. We show that the bias of the proposed estimator of the gradient is asymptotically negligible, the resultant algorithm is convergent, and reusing past trajectories helps improve the convergence rate. We further apply the proposed estimator to popular policy optimization algorithms such as trust region policy optimization. Our theoretical results are verified on classical benchmarks.
Authors: Daniel Mayfrank, Na Young Ahn, Alexander Mitsos, Manuel Dahmen
Abstract: Mechanistic dynamic process models may be too computationally expensive to be usable as part of a real-time capable predictive controller. We present a method for end-to-end learning of Koopman surrogate models for optimal performance in a specific control task. In contrast to previous contributions that employ standard reinforcement learning (RL) algorithms, we use a training algorithm that exploits the differentiability of environments based on mechanistic simulation models to aid the policy optimization. We evaluate the performance of our method by comparing it to that of other training algorithms on an existing economic nonlinear model predictive control (eNMPC) case study of a continuous stirred-tank reactor (CSTR) model. Compared to the benchmark methods, our method produces similar economic performance while eliminating constraint violations. Thus, for this case study, our method outperforms the others and offers a promising path toward more performant controllers that employ dynamic surrogate models.
Authors: Ruitao Chen, Liwei Wang
Abstract: Reinforcement learning from human feedback (RLHF) has contributed to performance improvements in large language models. To tackle its reliance on substantial amounts of human-labeled data, a successful approach is multi-task representation learning, which involves learning a high-quality, low-dimensional representation from a wide range of source tasks. In this paper, we formulate RLHF as the contextual dueling bandit problem and assume a common linear representation. We demonstrate that the sample complexity of source tasks in multi-task RLHF can be reduced by considering task relevance and allocating different sample sizes to source tasks with varying task relevance. We further propose an algorithm to estimate task relevance by a small number of additional data and then learn a policy. We prove that to achieve $\varepsilon-$optimal, the sample complexity of the source tasks can be significantly reduced compared to uniform sampling. Additionally, the sample complexity of the target task is only linear in the dimension of the latent space, thanks to representation learning.
Authors: Peter Lippmann, Gerrit Gerhartz, Roman Remme, Fred A. Hamprecht
Abstract: In numerous applications of geometric deep learning, the studied systems exhibit spatial symmetries and it is desirable to enforce these. For the symmetry of global rotations and reflections, this means that the model should be equivariant with respect to the transformations that form the group of $\mathrm O(d)$. While many approaches for equivariant message passing require specialized architectures, including non-standard normalization layers or non-linearities, we here present a framework based on local reference frames ("local canonicalization") which can be integrated with any architecture without restrictions. We enhance equivariant message passing based on local canonicalization by introducing tensorial messages to communicate geometric information consistently between different local coordinate frames. Our framework applies to message passing on geometric data in Euclidean spaces of arbitrary dimension. We explicitly show how our approach can be adapted to make a popular existing point cloud architecture equivariant. We demonstrate the superiority of tensorial messages and achieve state-of-the-art results on normal vector regression and competitive results on other standard 3D point cloud tasks.
Authors: Camille Castera, Peter Ochs
Abstract: Towards designing learned optimization algorithms that are usable beyond their training setting, we identify key principles that classical algorithms obey, but have up to now, not been used for Learning to Optimize (L2O). Following these principles, we provide a general design pipeline, taking into account data, architecture and learning strategy, and thereby enabling a synergy between classical optimization and L2O, resulting in a philosophy of Learning Optimization Algorithms. As a consequence our learned algorithms perform well far beyond problems from the training distribution. We demonstrate the success of these novel principles by designing a new learning-enhanced BFGS algorithm and provide numerical experiments evidencing its adaptation to many settings at test time.
Authors: Marianna Nezhurina, Lucia Cipolina-Kun, Mehdi Cherti, Jenia Jitsev
Abstract: Large Language Models (LLMs) are often described as instances of foundation models that possess strong generalization obeying scaling laws, and therefore transfer robustly across various conditions in few- or zero-shot manner. Such claims rely on standardized benchmarks that suppose to measure generalization and reasoning, where state-of-the-art (SOTA) models score high. We demonstrate here a dramatic breakdown of generalization and basic reasoning of all SOTA models claiming strong function, including large scale advanced models like GPT-4 or Claude 3 Opus, using a simple, short common sense math problem formulated in concise natural language, easily solvable by humans (AIW problem). The breakdown is dramatic as it manifests on a simple problem in both low average performance and strong performance fluctuations on natural variations in problem template that do not change either problem structure or its difficulty at all. By testing models on further control problems with similar form, we rule out that breakdown might be rooted in minor low-level issues like natural language or numbers parsing. We also observe strong overconfidence in the wrong solutions, expressed in form of plausible sounding explanation-like confabulations. Various standard interventions in an attempt to get the right solution, like chain-of-thought prompting, or urging the models to reconsider the wrong solutions again by multi step re-evaluation, fail. We use these observations to stimulate re-assessment of the capabilities of current generation of LLMs as claimed by standardized benchmarks. Such re-assessment also requires common action to create standardized benchmarks that would allow proper detection of such deficits in generalization and reasoning that obviously remain undiscovered by current state-of-the-art evaluation procedures, where SOTA LLMs manage to score high. Code: https://github.com/LAION-AI/AIW
Authors: Zekai Wang, Tieming Liu, Bing Yao
Abstract: The era of big data has made vast amounts of clinical data readily available, particularly in the form of electronic health records (EHRs), which provides unprecedented opportunities for developing data-driven diagnostic tools to enhance clinical decision making. However, the application of EHRs in data-driven modeling faces challenges such as irregularly spaced multi-variate time series, issues of incompleteness, and data imbalance. Realizing the full data potential of EHRs hinges on the development of advanced analytical models. In this paper, we propose a novel Missingness-aware mUlti-branching Self-Attention Encoder (MUSE-Net) to cope with the challenges in modeling longitudinal EHRs for data-driven disease prediction. The proposed MUSE-Net is composed by four novel modules including: (1) a multi-task Gaussian process (MGP) with missing value masks for data imputation; (2) a multi-branching architecture to address the data imbalance problem; (3) a time-aware self-attention encoder to account for the irregularly spaced time interval in longitudinal EHRs; (4) interpretable multi-head attention mechanism that provides insights into the importance of different time points in disease prediction, allowing clinicians to trace model decisions. We evaluate the proposed MUSE-Net using both synthetic and real-world datasets. Experimental results show that our MUSE-Net outperforms existing methods that are widely used to investigate longitudinal signals.
Authors: Jinwoo Kim, Olga Zaghen, Ayhan Suleymanzade, Youngmin Ryou, Seunghoon Hong
Abstract: We revisit a simple model class for machine learning on graphs, where a random walk on a graph produces a machine-readable record, and this record is processed by a deep neural network to directly make vertex-level or graph-level predictions. We call these stochastic machines random walk neural networks (RWNNs), and through principled analysis, show that we can design them to be isomorphism invariant while capable of universal approximation of graph functions in probability. A useful finding is that almost any kind of record of random walks guarantees probabilistic invariance as long as the vertices are anonymized. This enables us, for example, to record random walks in plain text and adopt a language model to read these text records to solve graph tasks. We further establish a parallelism to message passing neural networks using tools from Markov chain theory, and show that over-smoothing in message passing is alleviated by construction in RWNNs, while over-squashing manifests as probabilistic under-reaching. We empirically demonstrate RWNNs on a range of problems, verifying our theoretical analysis and demonstrating the use of language models for separating strongly regular graphs where 3-WL test fails, and transductive classification on arXiv citation network. Code is available at https://github.com/jw9730/random-walk.
Authors: Matteo Gallici, Mattie Fellows, Benjamin Ellis, Bartomeu Pou, Ivan Masmitja, Jakob Nicolaus Foerster, Mario Martin
Abstract: Q-learning played a foundational role in the field reinforcement learning (RL). However, TD algorithms with off-policy data, such as Q-learning, or nonlinear function approximation like deep neural networks require several additional tricks to stabilise training, primarily a large replay buffer and target networks. Unfortunately, the delayed updating of frozen network parameters in the target network harms the sample efficiency and, similarly, the large replay buffer introduces memory and implementation overheads. In this paper, we investigate whether it is possible to accelerate and simplify off-policy TD training while maintaining its stability. Our key theoretical result demonstrates for the first time that regularisation techniques such as LayerNorm can yield provably convergent TD algorithms without the need for a target network or replay buffer, even with off-policy data. Empirically, we find that online, parallelised sampling enabled by vectorised environments stabilises training without the need for a large replay buffer. Motivated by these findings, we propose PQN, our simplified deep online Q-Learning algorithm. Surprisingly, this simple algorithm is competitive with more complex methods like: Rainbow in Atari, PPO-RNN in Craftax, QMix in Smax, and can be up to 50x faster than traditional DQN without sacrificing sample efficiency. In an era where PPO has become the go-to RL algorithm, PQN reestablishes off-policy Q-learning as a viable alternative.
Authors: Daniil Tiapkin (CMAP, LMO), Evgenii Chzhen (CELESTE, LMO), Gilles Stoltz (LMO, CELESTE)
Abstract: We consider the problem of learning in adversarial Markov decision processes [MDPs] with an oblivious adversary in a full-information setting. The agent interacts with an environment during $T$ episodes, each of which consists of $H$ stages, and each episode is evaluated with respect to a reward function that will be revealed only at the end of the episode. We propose an algorithm, called APO-MVP, that achieves a regret bound of order $\tilde{\mathcal{O}}(\mathrm{poly}(H)\sqrt{SAT})$, where $S$ and $A$ are sizes of the state and action spaces, respectively. This result improves upon the best-known regret bound by a factor of $\sqrt{S}$, bridging the gap between adversarial and stochastic MDPs, and matching the minimax lower bound $\Omega(\sqrt{H^3SAT})$ as far as the dependencies in $S,A,T$ are concerned. The proposed algorithm and analysis completely avoid the typical tool given by occupancy measures; instead, it performs policy optimization based only on dynamic programming and on a black-box online linear optimization strategy run over estimated advantage functions, making it easy to implement. The analysis leverages two recent techniques: policy optimization based on online linear optimization strategies (Jonckheere et al., 2023) and a refined martingale analysis of the impact on values of estimating transitions kernels (Zhang et al., 2023).
Authors: Arsenii Mustafin, Aleksei Pakharev, Alex Olshevsky, Ioannis Ch. Paschalidis
Abstract: We present a new geometric interpretation of Markov Decision Processes (MDPs) with a natural normalization procedure that allows us to adjust the value function at each state without altering the advantage of any action with respect to any policy. This advantage-preserving transformation of the MDP motivates a class of algorithms which we call Reward Balancing, which solve MDPs by iterating through these transformations, until an approximately optimal policy can be trivially found. We provide a convergence analysis of several algorithms in this class, in particular showing that for MDPs for unknown transition probabilities we can improve upon state-of-the-art sample complexity results.
Authors: Murdock Aubry, Haoming Meng, Anton Sugolov, Vardan Papyan
Abstract: Large Language Models (LLMs) have made significant strides in natural language processing, and a precise understanding of the internal mechanisms driving their success is essential. In this work, we analyze the trajectories of token embeddings as they pass through transformer blocks, linearizing the system along these trajectories through their Jacobian matrices. By examining the relationships between these block Jacobians, we uncover the phenomenon of \textbf{transformer block coupling} in a multitude of LLMs, characterized by the coupling of their top singular vectors across tokens and depth. Our findings reveal that coupling \textit{positively correlates} with model performance, and that this relationship is stronger than with other hyperparameters such as parameter count, model depth, and embedding dimension. We further investigate how these properties emerge during training, observing a progressive development of coupling, increased linearity, and layer-wise exponential growth in token trajectories. Additionally, experiments with Vision Transformers (ViTs) corroborate the emergence of coupling and its relationship with generalization, reinforcing our findings in LLMs. Collectively, these insights offer a novel perspective on token interactions in transformers, opening new directions for studying their mechanisms as well as improving training and generalization.
Authors: Owen Davis, Gianluca Geraci, Mohammad Motamed
Abstract: We introduce a new training algorithm for deep neural networks that utilize random complex exponential activation functions. Our approach employs a Markov Chain Monte Carlo sampling procedure to iteratively train network layers, avoiding global and gradient-based optimization while maintaining error control. It consistently attains the theoretical approximation rate for residual networks with complex exponential activation functions, determined by network complexity. Additionally, it enables efficient learning of multiscale and high-frequency features, producing interpretable parameter distributions. Despite using sinusoidal basis functions, we do not observe Gibbs phenomena in approximating discontinuous target functions.
Authors: Rishi Bommasani, Kevin Klyman, Sayash Kapoor, Shayne Longpre, Betty Xiong, Nestor Maslej, Percy Liang
Abstract: Foundation models are increasingly consequential yet extremely opaque. To characterize the status quo, the Foundation Model Transparency Index (FMTI) was launched in October 2023 to measure the transparency of leading foundation model developers. FMTI 2023 assessed 10 major foundation model developers (e.g. OpenAI, Google) on 100 transparency indicators (e.g. does the developer disclose the wages it pays for data labor?). At the time, developers publicly disclosed very limited information with the average score being 37 out of 100. To understand how the status quo has changed, we conduct a follow-up study after 6 months: we score 14 developers against the same 100 indicators. While in FMTI 2023 we searched for publicly available information, in FMTI 2024 developers submit reports on the 100 transparency indicators, potentially including information that was not previously public. We find that developers now score 58 out of 100 on average, a 21 point improvement over FMTI 2023. Much of this increase is driven by developers disclosing information during the FMTI 2024 process: on average, developers disclosed information related to 16.6 indicators that was not previously public. We observe regions of sustained (i.e. across 2023 and 2024) and systemic (i.e. across most or all developers) opacity such as on copyright status, data access, data labor, and downstream impact. We publish transparency reports for each developer that consolidate information disclosures: these reports are based on the information disclosed to us via developers. Our findings demonstrate that transparency can be improved in this nascent ecosystem, the Foundation Model Transparency Index likely contributes to these improvements, and policymakers should consider interventions in areas where transparency has not improved.
Authors: Junxian Li, Di Zhang, Xunzhi Wang, Zeying Hao, Jingdi Lei, Qian Tan, Cai Zhou, Wei Liu, Yaotian Yang, Xinrui Xiong, Weiyun Wang, Zhe Chen, Wenhai Wang, Wei Li, Shufei Zhang, Mao Su, Wanli Ouyang, Yuqiang Li, Dongzhan Zhou
Abstract: Large Language Models (LLMs) have achieved remarkable success and have been applied across various scientific fields, including chemistry. However, many chemical tasks require the processing of visual information, which cannot be successfully handled by existing chemical LLMs. This brings a growing need for models capable of integrating multimodal information in the chemical domain. In this paper, we introduce \textbf{ChemVLM}, an open-source chemical multimodal large language model specifically designed for chemical applications. ChemVLM is trained on a carefully curated bilingual multimodal dataset that enhances its ability to understand both textual and visual chemical information, including molecular structures, reactions, and chemistry examination questions. We develop three datasets for comprehensive evaluation, tailored to Chemical Optical Character Recognition (OCR), Multimodal Chemical Reasoning (MMCR), and Multimodal Molecule Understanding tasks. We benchmark ChemVLM against a range of open-source and proprietary multimodal large language models on various tasks. Experimental results demonstrate that ChemVLM achieves competitive performance across all evaluated tasks. Our model can be found at https://huggingface.co/AI4Chem/ChemVLM-26B.
Authors: Achref Jaziri, Etienne K\"unzel, Visvanathan Ramesh
Abstract: A continual learning agent builds on previous experiences to develop increasingly complex behaviors by adapting to non-stationary and dynamic environments while preserving previously acquired knowledge. However, scaling these systems presents significant challenges, particularly in balancing the preservation of previous policies with the adaptation of new ones to current environments. This balance, known as the stability-plasticity dilemma, is especially pronounced in complex multi-agent domains such as the train scheduling problem, where environmental and agent behaviors are constantly changing, and the search space is vast. In this work, we propose addressing these challenges in the train scheduling problem using curriculum learning. We design a curriculum with adjacent skills that build on each other to improve generalization performance. Introducing a curriculum with distinct tasks introduces non-stationarity, which we address by proposing a new algorithm: Continual Deep Q-Network (DQN) Expansion (CDE). Our approach dynamically generates and adjusts Q-function subspaces to handle environmental changes and task requirements. CDE mitigates catastrophic forgetting through EWC while ensuring high plasticity using adaptive rational activation functions. Experimental results demonstrate significant improvements in learning efficiency and adaptability compared to RL baselines and other adapted methods for continual learning, highlighting the potential of our method in managing the stability-plasticity dilemma in the adaptive train scheduling setting.
Authors: Dingling Yao, Dario Rancati, Riccardo Cadei, Marco Fumero, Francesco Locatello
Abstract: Causal representation learning (CRL) aims at recovering latent causal variables from high-dimensional observations to solve causal downstream tasks, such as predicting the effect of new interventions or more robust classification. A plethora of methods have been developed, each tackling carefully crafted problem settings that lead to different types of identifiability. These different settings are widely assumed to be important because they are often linked to different rungs of Pearl's causal hierarchy, even though this correspondence is not always exact. This work shows that instead of strictly conforming to this hierarchical mapping, many causal representation learning approaches methodologically align their representations with inherent data symmetries. Identification of causal variables is guided by invariance principles that are not necessarily causal. This result allows us to unify many existing approaches in a single method that can mix and match different assumptions, including non-causal ones, based on the invariance relevant to the problem at hand. It also significantly benefits applicability, which we demonstrate by improving treatment effect estimation on real-world high-dimensional ecological data. Overall, this paper clarifies the role of causal assumptions in the discovery of causal variables and shifts the focus to preserving data symmetries.
Authors: Benoit Dufumier, Javiera Castillo-Navarro, Devis Tuia, Jean-Philippe Thiran
Abstract: Humans perceive the world through multisensory integration, blending the information of different modalities to adapt their behavior. Contrastive learning offers an appealing solution for multimodal self-supervised learning. Indeed, by considering each modality as a different view of the same entity, it learns to align features of different modalities in a shared representation space. However, this approach is intrinsically limited as it only learns shared or redundant information between modalities, while multimodal interactions can arise in other ways. In this work, we introduce CoMM, a Contrastive MultiModal learning strategy that enables the communication between modalities in a single multimodal space. Instead of imposing cross- or intra- modality constraints, we propose to align multimodal representations by maximizing the mutual information between augmented versions of these multimodal features. Our theoretical analysis shows that shared, synergistic and unique terms of information naturally emerge from this formulation, allowing us to estimate multimodal interactions beyond redundancy. We test CoMM both in a controlled and in a series of real-world settings: in the former, we demonstrate that CoMM effectively captures redundant, unique and synergistic information between modalities. In the latter, CoMM learns complex multimodal interactions and achieves state-of-the-art results on the seven multimodal benchmarks. Code is available at https://github.com/Duplums/CoMM
Authors: Zakhar Shumaylov, Peter Zaika, James Rowbottom, Ferdia Sherry, Melanie Weber, Carola-Bibiane Sch\"onlieb
Abstract: The quest for robust and generalizable machine learning models has driven recent interest in exploiting symmetries through equivariant neural networks. In the context of PDE solvers, recent works have shown that Lie point symmetries can be a useful inductive bias for Physics-Informed Neural Networks (PINNs) through data and loss augmentation. Despite this, directly enforcing equivariance within the model architecture for these problems remains elusive. This is because many PDEs admit non-compact symmetry groups, oftentimes not studied beyond their infinitesimal generators, making them incompatible with most existing equivariant architectures. In this work, we propose Lie aLgebrA Canonicalization (LieLAC), a novel approach that exploits only the action of infinitesimal generators of the symmetry group, circumventing the need for knowledge of the full group structure. To achieve this, we address existing theoretical issues in the canonicalization literature, establishing connections with frame averaging in the case of continuous non-compact groups. Operating within the framework of canonicalization, LieLAC can easily be integrated with unconstrained pre-trained models, transforming inputs to a canonical form before feeding them into the existing model, effectively aligning the input for model inference according to allowed symmetries. LieLAC utilizes standard Lie group descent schemes, achieving equivariance in pre-trained models. Finally, we showcase LieLAC's efficacy on tasks of invariant image classification and Lie point symmetry equivariant neural PDE solvers using pre-trained models.
Authors: Rayhan Zirvi, Bahareh Tolooshams, Anima Anandkumar
Abstract: Recent advancements in diffusion models have been effective in learning data priors for solving inverse problems. They leverage diffusion sampling steps for inducing a data prior while using a measurement guidance gradient at each step to impose data consistency. For general inverse problems, approximations are needed when an unconditionally trained diffusion model is used since the measurement likelihood is intractable, leading to inaccurate posterior sampling. In other words, due to their approximations, these methods fail to preserve the generation process on the data manifold defined by the diffusion prior, leading to artifacts in applications such as image restoration. To enhance the performance and robustness of diffusion models in solving inverse problems, we propose Diffusion State-Guided Projected Gradient (DiffStateGrad), which projects the measurement gradient onto a subspace that is a low-rank approximation of an intermediate state of the diffusion process. DiffStateGrad, as a module, can be added to a wide range of diffusion-based inverse solvers to improve the preservation of the diffusion process on the prior manifold and filter out artifact-inducing components. We highlight that DiffStateGrad improves the robustness of diffusion models in terms of the choice of measurement guidance step size and noise while improving the worst-case performance. Finally, we demonstrate that DiffStateGrad improves upon the state-of-the-art on linear and nonlinear image restoration inverse problems. Our code is available at https://github.com/Anima-Lab/DiffStateGrad.
Authors: Max Weltevrede, Caroline Horsch, Matthijs T. J. Spaan, Wendelin B\"ohmer
Abstract: In the zero-shot policy transfer (ZSPT) setting for contextual Markov decision processes (MDP), agents train on a fixed set of contexts and must generalise to new ones. Recent work has argued and demonstrated that increased exploration can improve this generalisation, by training on more states in the training contexts. In this paper, we demonstrate that training on more states can indeed improve generalisation, but can come at a cost of reducing the accuracy of the learned value function which should not benefit generalisation. We introduce reachability in the ZSPT setting to define which states/contexts require generalisation and explain why exploration can improve it. We hypothesise and demonstrate that using exploration to increase the agent's coverage while also increasing the accuracy improves generalisation even more. Inspired by this, we propose a method Explore-Go that implements an exploration phase at the beginning of each episode, which can be combined with existing on- and off-policy RL algorithms and significantly improves generalisation even in partially observable MDPs. We demonstrate the effectiveness of Explore-Go when combined with several popular algorithms and show an increase in generalisation performance across several environments. With this, we hope to provide practitioners with a simple modification that can improve the generalisation of their agents.
Authors: Kaiyue Wen, Huaqing Zhang, Hongzhou Lin, Jingzhao Zhang
Abstract: Chain-of-thought (CoT) significantly enhances the reasoning performance of large language models (LLM). While current theoretical studies often attribute this improvement to increased expressiveness and computational capacity, we argue that expressiveness is not the primary limitation in the LLM regime, as current large models will fail on simple tasks. Using a parity-learning setup, we demonstrate that CoT can substantially improve sample efficiency even when the representation power is sufficient. Specifically, with CoT, a transformer can learn the function within polynomial samples, whereas without CoT, the required sample size is exponential. Additionally, we show that CoT simplifies the learning process by introducing sparse sequential dependencies among input tokens, and leads to a sparse and interpretable attention. We validate our theoretical analysis with both synthetic and real-world experiments, confirming that sparsity in attention layers is a key factor of the improvement induced by CoT.
Authors: Bokun Wang, Yunwen Lei, Yiming Ying, Tianbao Yang
Abstract: We study the discriminative probabilistic modeling on a continuous domain for the data prediction task of (multimodal) self-supervised representation learning. To address the challenge of computing the integral in the partition function for each anchor data, we leverage the multiple importance sampling (MIS) technique for robust Monte Carlo integration, which can recover InfoNCE-based contrastive loss as a special case. Within this probabilistic modeling framework, we conduct generalization error analysis to reveal the limitation of current InfoNCE-based contrastive loss for self-supervised representation learning and derive insights for developing better approaches by reducing the error of Monte Carlo integration. To this end, we propose a novel non-parametric method for approximating the sum of conditional probability densities required by MIS through convex optimization, yielding a new contrastive objective for self-supervised representation learning. Moreover, we design an efficient algorithm for solving the proposed objective. We empirically compare our algorithm to representative baselines on the contrastive image-language pretraining task. Experimental results on the CC3M and CC12M datasets demonstrate the superior overall performance of our algorithm. Our code is available at https://github.com/bokun-wang/NUCLR.
Authors: Alberto Del Pia, Dekun Zhou, Yinglun Zhu
Abstract: Sparse Principal Component Analysis (Sparse PCA) is a pivotal tool in data analysis and dimensionality reduction. However, Sparse PCA is a challenging problem in both theory and practice: it is known to be NP-hard and current exact methods generally require exponential runtime. In this paper, we propose a novel framework to efficiently approximate Sparse PCA by (i) approximating the general input covariance matrix with a re-sorted block-diagonal matrix, (ii) solving the Sparse PCA sub-problem in each block, and (iii) reconstructing the solution to the original problem. Our framework is simple and powerful: it can leverage any off-the-shelf Sparse PCA algorithm and achieve significant computational speedups, with a minor additive error that is linear in the approximation error of the block-diagonal matrix. Suppose $g(k, d)$ is the runtime of an algorithm (approximately) solving Sparse PCA in dimension $d$ and with sparsity constant $k$. Our framework, when integrated with this algorithm, reduces the runtime to $\mathcal{O}\left(\frac{d}{d^\star} \cdot g(k, d^\star) + d^2\right)$, where $d^\star \leq d$ is the largest block size of the block-diagonal matrix. For instance, integrating our framework with the Branch-and-Bound algorithm reduces the complexity from $g(k, d) = \mathcal{O}(k^3\cdot d^k)$ to $\mathcal{O}(k^3\cdot d \cdot (d^\star)^{k-1})$, demonstrating exponential speedups if $d^\star$ is small. We perform large-scale evaluations on many real-world datasets: for exact Sparse PCA algorithm, our method achieves an average speedup factor of 100.50, while maintaining an average approximation error of 0.61%; for approximate Sparse PCA algorithm, our method achieves an average speedup factor of 6.00 and an average approximation error of -0.91%, meaning that our method oftentimes finds better solutions.
Authors: Mridul Gupta, Samyak Jain, Vansh Ramani, Hariprasad Kodamana, Sayan Ranu
Abstract: Graph distillation has emerged as a promising avenue to enable scalable training of GNNs by compressing the training dataset while preserving essential graph characteristics. Our study uncovers significant shortcomings in current graph distillation techniques. First, the majority of the algorithms paradoxically require training on the full dataset to perform distillation. Second, due to their gradient-emulating approach, these methods require fresh distillation for any change in hyperparameters or GNN architecture, limiting their flexibility and reusability. Finally, they fail to achieve substantial size reduction due to synthesizing fully-connected, edge-weighted graphs. To address these challenges, we present Bonsai, a novel graph distillation method empowered by the observation that \textit{computation trees} form the fundamental processing units of message-passing GNNs. Bonsai distills datasets by encoding a careful selection of \textit{exemplar} trees that maximize the representation of all computation trees in the training set. This unique approach imparts Bonsai as the first linear-time, model-agnostic graph distillation algorithm for node classification that outperforms existing baselines across $6$ real-world datasets on accuracy, while being $22$ times faster on average. Bonsai is grounded in rigorous mathematical guarantees on the adopted approximation strategies making it robust to GNN architectures, datasets, and parameters.
Authors: Imad Bouhou, Stefano Fortunati, Leila Gharsalli, Alexandre Renaux
Abstract: The joint detection and tracking of a moving target embedded in an unknown disturbance represents a key feature that motivates the development of the cognitive radar paradigm. Building upon recent advancements in robust target detection with multiple-input multiple-output (MIMO) radars, this work explores the application of a Partially Observable Markov Decision Process (POMDP) framework to enhance the tracking and detection tasks in a statistically unknown environment. In the POMDP setup, the radar system is considered as an intelligent agent that continuously senses the surrounding environment, optimizing its actions to maximize the probability of detection $(P_D)$ and improve the target position and velocity estimation, all this while keeping a constant probability of false alarm $(P_{FA})$. The proposed approach employs an online algorithm that does not require any apriori knowledge of the noise statistics, and it relies on a much more general observation model than the traditional range-azimuth-elevation model employed by conventional tracking algorithms. Simulation results clearly show substantial performance improvement of the POMDP-based algorithm compared to the State-Action-Reward-State-Action (SARSA)-based one that has been recently investigated in the context of massive MIMO (MMIMO) radar systems.
Authors: Dong Shu, Bingbing Duan, Kai Guo, Kaixiong Zhou, Jiliang Tang, Mengnan Du
Abstract: Latent representation alignment has become a foundational technique for constructing multimodal large language models (MLLM) by mapping embeddings from different modalities into a shared space, often aligned with the embedding space of large language models (LLMs) to enable effective cross-modal understanding. While preliminary protein-focused MLLMs have emerged, they have predominantly relied on heuristic approaches, lacking a fundamental understanding of optimal alignment practices across representations. In this study, we explore the alignment of multimodal representations between LLMs and Geometric Deep Models (GDMs) in the protein domain. We comprehensively evaluate three state-of-the-art LLMs (Gemma2-2B, LLaMa3.1-8B, and LLaMa3.1-70B) with four protein-specialized GDMs (GearNet, GVP, ScanNet, GAT). Our work examines alignment factors from both model and protein perspectives, identifying challenges in current alignment methodologies and proposing strategies to improve the alignment process. Our key findings reveal that GDMs incorporating both graph and 3D structural information align better with LLMs, larger LLMs demonstrate improved alignment capabilities, and protein rarity significantly impacts alignment performance. We also find that increasing GDM embedding dimensions, using two-layer projection heads, and fine-tuning LLMs on protein-specific data substantially enhance alignment quality. These strategies offer potential enhancements to the performance of protein-related multimodal models. Our code and data are available at https://github.com/Tizzzzy/LLM-GDM-alignment.
Authors: Xiaomin Ouyang, Jason Wu, Tomoyoshi Kimura, Yihan Lin, Gunjan Verma, Tarek Abdelzaher, Mani Srivastava
Abstract: Multimodal sensing systems are increasingly prevalent in various real-world applications. Most existing multimodal learning approaches heavily rely on training with a large amount of synchronized, complete multimodal data. However, such a setting is impractical in real-world IoT sensing applications where data is typically collected by distributed nodes with heterogeneous data modalities, and is also rarely labeled. In this paper, we propose MMBind, a new data binding approach for multimodal learning on distributed and heterogeneous IoT data. The key idea of MMBind is to construct a pseudo-paired multimodal dataset for model training by binding data from disparate sources and incomplete modalities through a sufficiently descriptive shared modality. We also propose a weighted contrastive learning approach to handle domain shifts among disparate data, coupled with an adaptive multimodal learning architecture capable of training models with heterogeneous modality combinations. Evaluations on ten real-world multimodal datasets highlight that MMBind outperforms state-of-the-art baselines under varying degrees of data incompleteness and domain shift, and holds promise for advancing multimodal foundation model training in IoT applications\footnote (The source code is available via https://github.com/nesl/multimodal-bind).
Authors: Yuan Yuan, Jingtao Ding, Chonghua Han, Depeng Jin, Yong Li
Abstract: Urban spatio-temporal flow prediction, encompassing traffic flows and crowd flows, is crucial for optimizing city infrastructure and managing traffic and emergency responses. Traditional approaches have relied on separate models tailored to either grid-based data, representing cities as uniform cells, or graph-based data, modeling cities as networks of nodes and edges. In this paper, we build UniFlow, a foundational model for general urban flow prediction that unifies both grid-based and graphbased data. We first design a multi-view spatio-temporal patching mechanism to standardize different data into a consistent sequential format and then introduce a spatio-temporal transformer architecture to capture complex correlations and dynamics. To leverage shared spatio-temporal patterns across different data types and facilitate effective cross-learning, we propose SpatioTemporal Memory Retrieval Augmentation (ST-MRA). By creating structured memory modules to store shared spatio-temporal patterns, ST-MRA enhances predictions through adaptive memory retrieval. Extensive experiments demonstrate that UniFlow outperforms existing models in both grid-based and graph-based flow prediction, excelling particularly in scenarios with limited data availability, showcasing its superior performance and broad applicability. The datasets and code implementation have been released on https://github.com/YuanYuan98/UniFlow.
Authors: Sizhe Liu, Yizhou Lu, Siyu Chen, Xiyang Hu, Jieyu Zhao, Yingzhou Lu, Yue Zhao
Abstract: Recent progress in Large Language Models (LLMs) has drawn attention to their potential for accelerating drug discovery. However, a central problem remains: translating theoretical ideas into robust implementations in the highly specialized context of pharmaceutical research. This limitation prevents practitioners from making full use of the latest AI developments in drug discovery. To address this challenge, we introduce DrugAgent, a multi-agent framework that automates machine learning (ML) programming for drug discovery tasks. DrugAgent employs an LLM Planner that formulates high-level ideas and an LLM Instructor that identifies and integrates domain knowledge when implementing those ideas. We present case studies on three representative drug discovery tasks. Our results show that DrugAgent consistently outperforms leading baselines, including a relative improvement of 4.92% in ROC-AUC compared to ReAct for drug-target interaction (DTI). DrugAgent is publicly available at https://anonymous.4open.science/r/drugagent-5C42/.
Authors: Dimitar Chakarov, Nikita Tsoy, Kristian Minchev, Nikola Konstantinov
Abstract: Federated learning (FL) is a distributed collaborative learning method, where multiple clients learn together by sharing gradient updates instead of raw data. However, it is well-known that FL is vulnerable to manipulated updates from clients. In this work we study the impact of data heterogeneity on clients' incentives to manipulate their updates. First, we present heterogeneous collaborative learning scenarios where a client can modify their updates to be better off, and show that these manipulations can lead to diminishing model performance. To prevent such modifications, we formulate a game in which clients may misreport their gradient updates in order to "steer" the server model to their advantage. We develop a payment rule that provably disincentivizes sending modified updates under the FedSGD protocol. We derive explicit bounds on the clients' payments and the convergence rate of the global model, which allows us to study the trade-off between heterogeneity, payments and convergence. Finally, we provide an experimental evaluation of the effectiveness of our payment rule in the FedSGD, median-based aggregation FedSGD and FedAvg protocols on three tasks in computer vision and natural language processing. In all cases we find that our scheme successfully disincentivizes modifications.
Authors: Emmanuel Abbe, Elisabetta Cornacchia, Jan H\k{a}z{\l}a, Donald Kougang-Yombi
Abstract: Parities have become a standard benchmark for evaluating learning algorithms. Recent works show that regular neural networks trained by gradient descent can efficiently learn degree $k$ parities on uniform inputs for constant $k$, but fail to do so when $k$ and $d-k$ grow with $d$ (here $d$ is the ambient dimension). However, the case where $k=d-O_d(1)$ (almost-full parities), including the degree $d$ parity (the full parity), has remained unsettled. This paper shows that for gradient descent on regular neural networks, learnability depends on the initial weight distribution. On one hand, the discrete Rademacher initialization enables efficient learning of almost-full parities, while on the other hand, its Gaussian perturbation with large enough constant standard deviation $\sigma$ prevents it. The positive result for almost-full parities is shown to hold up to $\sigma=O(d^{-1})$, pointing to questions about a sharper threshold phenomenon. Unlike statistical query (SQ) learning, where a singleton function class like the full parity is trivially learnable, our negative result applies to a fixed function and relies on an initial gradient alignment measure of potential broader relevance to neural networks learning.
Authors: Anish Dhir, Matthew Ashman, James Requeima, Mark van der Wilk
Abstract: Discovering a unique causal structure is difficult due to both inherent identifiability issues, and the consequences of finite data. As such, uncertainty over causal structures, such as those obtained from a Bayesian posterior, are often necessary for downstream tasks. Finding an accurate approximation to this posterior is challenging, due to the large number of possible causal graphs, as well as the difficulty in the subproblem of finding posteriors over the functional relationships of the causal edges. Recent works have used meta-learning to view the problem of estimating the maximum a-posteriori causal graph as supervised learning. Yet, these methods are limited when estimating the full posterior as they fail to encode key properties of the posterior, such as correlation between edges and permutation equivariance with respect to nodes. Further, these methods also cannot reliably sample from the posterior over causal structures. To address these limitations, we propose a Bayesian meta learning model that allows for sampling causal structures from the posterior and encodes these key properties. We compare our meta-Bayesian causal discovery against existing Bayesian causal discovery methods, demonstrating the advantages of directly learning a posterior over causal structure.
Authors: Yang Cao, Xiaoyu Li, Zhao Song
Abstract: We introduce $\mathbf{G}$radient Descent with $\mathbf{A}$daptive $\mathbf{M}$omentum $\mathbf{S}$caling ($\mathbf{Grams}$), a novel optimization algorithm that decouples the direction and magnitude of parameter updates in deep learning. Unlike traditional optimizers that directly integrate momentum into updates, Grams separates the update direction, derived from current gradients, from momentum, which is used solely for adaptive magnitude scaling. This approach enables Grams to achieve improved loss descent compared to state-of-the-art cautious and momentum-based optimizers. We theoretically demonstrate that Grams descents faster than other state-of-the-art optimizers and establish a global convergence guarantee for Grams. We also validate its effectiveness through extensive empirical evaluations. The results demonstrate Grams' superior performance, including faster convergence and better generalization, compared to widely-used optimizers such as Adam, Lion, and their cautious variants. Our results highlight Grams' potential as a transformative approach for efficiently training and fine-tuning large language models. Code is available at https://github.com/Gunale0926/Grams.
Authors: Markus J. Buehler
Abstract: We present an approach to modifying Transformer architectures by integrating graph-aware relational reasoning into the attention mechanism, merging concepts from graph neural networks and language modeling. Building on the inherent connection between attention and graph theory, we reformulate the Transformer's attention mechanism as a graph operation and propose Graph-Aware Isomorphic Attention. This method leverages advanced graph modeling strategies, including Graph Isomorphism Networks (GIN) and Principal Neighborhood Aggregation (PNA), to enrich the representation of relational structures. Our approach captures complex dependencies and generalizes across tasks, as evidenced by a reduced generalization gap and improved learning performance. Additionally, we expand the concept of graph-aware attention to introduce Sparse GIN-Attention, a fine-tuning approach that employs sparse GINs. By interpreting attention matrices as sparse adjacency graphs, this technique enhances the adaptability of pre-trained foundational models with minimal computational overhead, endowing them with graph-aware capabilities. Sparse GIN-Attention fine-tuning achieves improved training dynamics and better generalization compared to alternative methods like low-rank adaption (LoRA). We discuss latent graph-like structures within traditional attention mechanisms, offering a new lens through which Transformers can be understood. By evolving Transformers as hierarchical GIN models for relational reasoning. This perspective suggests profound implications for foundational model development, enabling the design of architectures that dynamically adapt to both local and global dependencies. Applications in bioinformatics, materials science, language modeling, and beyond could benefit from this synthesis of relational and sequential data modeling, setting the stage for interpretable and generalizable modeling strategies.
Authors: Zhikai Chen, Han Xie, Jian Zhang, Xiang song, Jiliang Tang, Huzefa Rangwala, George Karypis
Abstract: Recent years have witnessed significant advancements in graph machine learning (GML), with its applications spanning numerous domains. However, the focus of GML has predominantly been on developing powerful models, often overlooking a crucial initial step: constructing suitable graphs from common data formats, such as tabular data. This construction process is fundamental to applying graph-based models, yet it remains largely understudied and lacks formalization. Our research aims to address this gap by formalizing the graph construction problem and proposing an effective solution. We identify two critical challenges to achieve this goal: 1. The absence of dedicated datasets to formalize and evaluate the effectiveness of graph construction methods, and 2. Existing automatic construction methods can only be applied to some specific cases, while tedious human engineering is required to generate high-quality graphs. To tackle these challenges, we present a two-fold contribution. First, we introduce a set of datasets to formalize and evaluate graph construction methods. Second, we propose an LLM-based solution, AutoG, automatically generating high-quality graph schemas without human intervention. The experimental results demonstrate that the quality of constructed graphs is critical to downstream task performance, and AutoG can generate high-quality graphs that rival those produced by human experts. Our code can be accessible from https://github.com/amazon-science/Automatic-Table-to-Graph-Generation.
URLs: https://github.com/amazon-science/Automatic-Table-to-Graph-Generation.
Authors: Mohammad Fatahi, Danial Sadrian Zadeh, Benyamin Ghojogh, Behzad Moshiri, Otman Basir
Abstract: Autonomous vehicles represent a revolutionary advancement driven by the integration of artificial intelligence within intelligent transportation systems. However, they remain vulnerable due to the absence of robust security mechanisms in the Controller Area Network (CAN) bus. In order to mitigate the security issue, many machine learning models and strategies have been proposed, which primarily focus on a subset of dominant patterns of anomalies and lack rigorous evaluation in terms of reliability and robustness. Therefore, to address the limitations of previous works and mitigate the security vulnerability in CAN bus, the current study develops a model based on the intrinsic nature of the problem to cover all dominant patterns of anomalies. To achieve this, a cascade feature-level fusion strategy optimized by a two-parameter genetic algorithm is proposed to combine temporal and spatial information. Subsequently, the model is evaluated using a paired t-test to ensure reliability and robustness. Finally, a comprehensive comparative analysis conducted on two widely used datasets advocates that the proposed model outperforms other models and achieves superior accuracy and F1-score, demonstrating the best performance among all models presented to date.
Authors: Peixuan Han, Cheng Qian, Xiusi Chen, Yuji Zhang, Denghui Zhang, Heng Ji
Abstract: Large language models (LLMs) have demonstrated exceptional capabilities across a wide range of tasks but also pose significant risks due to their potential to generate harmful content. Although existing safety mechanisms can improve model safety, they often lead to overly cautious behavior and fail to fully utilize LLMs' internal cognitive processes. Drawing inspiration from cognitive science, where humans rely on reflective reasoning (System 2 thinking) to regulate language and behavior, we empirically demonstrate that LLMs also possess a similar capacity for internal assessment and regulation, which can be actively detected. Building on this insight, we introduce SafeSwitch, a framework that dynamically regulates unsafe outputs by monitoring and utilizing the model's internal states. Our empirical results show that SafeSwitch reduces harmful outputs by over 80% on safety benchmarks while maintaining strong utility. Compared to traditional safety alignment methods, SafeSwitch delivers more informative and context-aware refusals, demonstrates resilience to unseen queries, and achieves these benefits while only tuning less than 6% of the original parameters. These features make SafeSwitch a promising approach for implementing nuanced safety controls in LLMs. Codes for this work are available at https://github.com/Hanpx20/SafeSwitch.
Authors: Martijn Bartelds, Ananjan Nandi, Moussa Koulako Bala Doumbouya, Dan Jurafsky, Tatsunori Hashimoto, Karen Livescu
Abstract: Modern deep learning models often achieve high overall performance, but consistently fail on specific subgroups. Group distributionally robust optimization (group DRO) addresses this problem by minimizing the worst-group loss, but it fails when group losses misrepresent performance differences between groups. This is common in domains like speech, where the widely used connectionist temporal classification (CTC) loss scales with input length and varies with linguistic and acoustic properties, leading to spurious differences between group losses. We present CTC-DRO, which addresses the shortcomings of the group DRO objective by smoothing the group weight update to prevent overemphasis on consistently high-loss groups, while using input length-matched batching to mitigate CTC's scaling issues. We evaluate CTC-DRO on the task of multilingual automatic speech recognition (ASR) across five language sets from the ML-SUPERB 2.0 benchmark. CTC-DRO consistently outperforms group DRO and CTC-based baseline models, reducing the worst-language error by up to 47.1% and the average error by up to 32.9%. CTC-DRO can be applied to ASR with minimal computational costs, and offers the potential for reducing group disparities in other domains with similar challenges.
Authors: Patrick Jaillet, Jiashuo Jiang, Chara Podimata, Zijie Zhou
Abstract: Large Language Model (LLM) inference, where a trained model generates text one word at a time in response to user prompts, is a computationally intensive process requiring efficient scheduling to optimize latency and resource utilization. A key challenge in LLM inference is the management of the Key-Value (KV) cache, which reduces redundant computations but introduces memory constraints. In this work, we model LLM inference with KV cache constraints theoretically and propose novel batching and scheduling algorithms that minimize inference latency while effectively managing the KV cache's memory. We analyze both semi-online and fully online scheduling models, and our results are threefold. First, we provide a polynomial-time algorithm that achieves exact optimality in terms of average latency in the semi-online prompt arrival model. Second, in the fully online case with a stochastic prompt arrival, we introduce an efficient online scheduling algorithm with constant regret. Third, we prove that no algorithm (deterministic or randomized) can achieve a constant competitive ratio in fully online adversarial settings. Our empirical evaluations on a public LLM inference dataset, using the Llama-70B model on A100 GPUs, show that our approach significantly outperforms benchmark algorithms used currently in practice, achieving lower latency while reducing energy consumption. Overall, our results offer a path toward more sustainable and cost-effective LLM deployment.
Authors: Shengkun Tang, Oliver Sieberling, Eldar Kurtic, Zhiqiang Shen, Dan Alistarh
Abstract: Large Language Models (LLMs) have achieved significant success across various NLP tasks. However, their massive computational costs limit their widespread use, particularly in real-time applications. Structured pruning offers an effective solution by compressing models and directly providing end-to-end speed improvements, regardless of the hardware environment. Meanwhile, different components of the model exhibit varying sensitivities towards pruning, calling for non-uniform model compression. However, a pruning method should not only identify a capable substructure, but also account for post-compression training. To this end, we propose DarwinLM, a method for training-aware structured pruning. DarwinLM builds upon an evolutionary search process, generating multiple offspring models in each generation through mutation, and selecting the fittest for survival. To assess the effect of post-training, we incorporate a lightweight, multistep training process within the offspring population, progressively increasing the number of tokens and eliminating poorly performing models in each selection stage. We validate our method through extensive experiments on Llama-2-7B, Llama-3.1-8B and Qwen-2.5-14B-Instruct, achieving state-of-the-art performance for structured pruning. For instance, DarwinLM surpasses ShearedLlama while requiring 5x less training data during post-compression training. Code is at: https://github.com/IST-DASLab/DarwinLM
Authors: Luke Snow, Vikram Krishnamurthy
Abstract: A neural stochastic differential equation (SDE) is an SDE with drift and diffusion terms parametrized by neural networks. The training procedure for neural SDEs consists of optimizing the SDE vector field (neural network) parameters to minimize the expected value of an objective functional on infinite-dimensional path-space. Existing training techniques focus on methods to efficiently compute path-wise gradients of the objective functional with respect to these parameters, then pair this with Monte-Carlo simulation to estimate the expectation, and stochastic gradient descent to optimize. In this work we introduce a novel training technique which bypasses and improves upon Monte-Carlo simulation; we extend results in the theory of Wiener-space cubature to approximate the expected objective functional by a weighted sum of deterministic ODE solutions. This allows us to compute gradients by efficient ODE adjoint methods. Furthermore, we exploit a high-order recombination scheme to drastically reduce the number of ODE solutions necessary to achieve a reasonable approximation. We show that this Wiener-space cubature approach can surpass the O(1/sqrt(n)) rate of Monte-Carlo simulation, or the O(log(n)/n) rate of quasi-Monte-Carlo, to achieve a O(1/n) rate under reasonable assumptions.
Authors: Jiahao Gai, Hao Mark Chen, Zhican Wang, Hongyu Zhou, Wanru Zhao, Nicholas Lane, Hongxiang Fan
Abstract: Recent advances in code generation have illuminated the potential of employing large language models (LLMs) for general-purpose programming languages such as Python and C++, opening new opportunities for automating software development and enhancing programmer productivity. The potential of LLMs in software programming has sparked significant interest in exploring automated hardware generation and automation. Although preliminary endeavors have been made to adopt LLMs in generating hardware description languages (HDLs), several challenges persist in this direction. First, the volume of available HDL training data is substantially smaller compared to that for software programming languages. Second, the pre-trained LLMs, mainly tailored for software code, tend to produce HDL designs that are more error-prone. Third, the generation of HDL requires a significantly higher number of tokens compared to software programming, leading to inefficiencies in cost and energy consumption. To tackle these challenges, this paper explores leveraging LLMs to generate High-Level Synthesis (HLS)-based hardware design. Although code generation for domain-specific programming languages is not new in the literature, we aim to provide experimental results, insights, benchmarks, and evaluation infrastructure to investigate the suitability of HLS over low-level HDLs for LLM-assisted hardware design generation. To achieve this, we first finetune pre-trained models for HLS-based hardware generation, using a collected dataset with text prompts and corresponding reference HLS designs. An LLM-assisted framework is then proposed to automate end-to-end hardware code generation, which also investigates the impact of chain-of-thought and feedback loops promoting techniques on HLS-design generation. Limited by the timeframe of this research, we plan to evaluate more advanced reasoning models in the future.
Authors: Fahim Tajwar, Yiding Jiang, Abitha Thankaraj, Sumaita Sadia Rahman, J Zico Kolter, Jeff Schneider, Ruslan Salakhutdinov
Abstract: Efficient exploration is essential for intelligent systems interacting with their environment, but existing language models often fall short in scenarios that require strategic information gathering. In this paper, we present PAPRIKA, a fine-tuning approach that enables language models to develop general decision-making capabilities that are not confined to particular environments. By training on synthetic interaction data from different tasks that require diverse strategies, PAPRIKA teaches models to explore and adapt their behavior on a new task based on environment feedback in-context without more gradient updates. Experimental results show that models fine-tuned with PAPRIKA can effectively transfer their learned decision-making capabilities to entirely unseen tasks without additional training. Unlike traditional training, our approach's primary bottleneck lies in sampling useful interaction data instead of model updates. To improve sample efficiency, we propose a curriculum learning strategy that prioritizes sampling trajectories from tasks with high learning potential. These results suggest a promising path towards AI systems that can autonomously solve novel sequential decision-making problems that require interactions with the external world.
Authors: Zexin Li, Jiancheng Zhang, Yufei Li, Yinglun Zhu, Cong Liu
Abstract: Incorporating self-supervised learning (SSL) before standard supervised learning (SL) has become a widely used strategy to enhance model performance, particularly in data-limited scenarios. However, this approach introduces a trade-off between computation and performance: while SSL helps with representation learning, it requires a separate, often time-consuming training phase, increasing computational overhead and limiting efficiency in resource-constrained settings. To address these challenges, we propose MixTraining, a novel framework that interleaves several SSL and SL epochs within a unified mixtraining training phase, featuring a smooth transition between two learning objectives. MixTraining enhances synergy between SSL and SL for improved accuracy and consolidates shared computation steps to reduce computation overhead. MixTraining is versatile and applicable to both single-task and multi-task learning scenarios. Extensive experiments demonstrate that MixTraining offers a superior compute-performance trade-off compared to conventional pipelines, achieving an 8.81% absolute accuracy gain (18.89% relative accuracy gain) on the TinyImageNet dataset while accelerating training by up to 1.29x with the ViT-Tiny model.
Authors: Stefano Viel, Luca Viano, Volkan Cevher
Abstract: This paper introduces the SOAR framework for imitation learning. SOAR is an algorithmic template that learns a policy from expert demonstrations with a primal dual style algorithm that alternates cost and policy updates. Within the policy updates, the SOAR framework uses an actor critic method with multiple critics to estimate the critic uncertainty and build an optimistic critic fundamental to drive exploration. When instantiated in the tabular setting, we get a provable algorithm with guarantees that matches the best known results in $\epsilon$. Practically, the SOAR template is shown to boost consistently the performance of imitation learning algorithms based on Soft Actor Critic such as f-IRL, ML-IRL and CSIL in several MuJoCo environments. Overall, thanks to SOAR, the required number of episodes to achieve the same performance is reduced by half.
Authors: Tu\u{g}rul Hasan Karabulut, \.Inci M. Bayta\c{s}
Abstract: Graph Neural Networks (GNNs) set the state-of-the-art in representation learning for graph-structured data. They are used in many domains, from online social networks to complex molecules. Most GNNs leverage the message-passing paradigm and achieve strong performances on various tasks. However, the message-passing mechanism used in most models suffers from over-smoothing as a GNN's depth increases. The over-smoothing degrades GNN's performance due to the increased similarity between the representations of unrelated nodes. This study proposes an adaptive channel-wise message-passing approach to alleviate the over-smoothing. The proposed model, Channel-Attentive GNN, learns how to attend to neighboring nodes and their feature channels. Thus, much diverse information can be transferred between nodes during message-passing. Experiments with widely used benchmark datasets show that the proposed model is more resistant to over-smoothing than baselines and achieves state-of-the-art performances for various graphs with strong heterophily. Our code is at https://github.com/ALLab-Boun/CHAT-GNN.
Authors: Toby Simonds, Akira Yoshiyama
Abstract: We introduce LADDER (Learning through Autonomous Difficulty-Driven Example Recursion), a framework which enables Large Language Models to autonomously improve their problem-solving capabilities through self-guided learning by recursively generating and solving progressively simpler variants of complex problems. Unlike prior approaches that require curated datasets or human feedback, LADDER leverages a model's own capabilities to generate easier question variants. We demonstrate LADDER's effectiveness in the subject of mathematical integration, improving Llama 3.2 3B's accuracy from 1% to 82% on undergraduate-level problems and enabling Qwen2.5 7B Deepseek-R1 Distilled to achieve 73% on the MIT Integration Bee qualifying examination. We also introduce TTRL (Test-Time Reinforcement Learning), where we perform reinforcement learning on variants of test problems at inference time. TTRL enables Qwen2.5 7B Deepseek-R1 Distilled to achieve a state-of-the-art score of 90% on the MIT Integration Bee qualifying examination, surpassing OpenAI o1's performance. These results show how self-directed strategic learning can achieve significant capability improvements without relying on architectural scaling or human supervision.
Authors: Yijing Zhang, Dyah Adila, Changho Shin, Frederic Sala
Abstract: Personalizing large language models (LLMs) is essential for delivering tailored interactions that improve user experience. Many existing personalization methods require fine-tuning LLMs for each user, rendering them prohibitively expensive for widespread adoption. Although retrieval-based approaches offer a more compute-efficient alternative, they still depend on large, high-quality datasets that are not consistently available for all users. To address this challenge, we propose CHAMELEON, a scalable and efficient personalization approach that uses (1) self-generated personal preference data and (2) representation editing to enable quick and cost-effective personalization. Our experiments on various tasks, including those from the LaMP personalization benchmark, show that CHAMELEON efficiently adapts models to personal preferences, improving instruction-tuned models and outperforms two personalization baselines by an average of 40% across two model architectures.
Authors: Anmol Biswas, Raghav Singhal, Sivakumar Elangovan, Shreyas Sabnis, Udayan Ganguly
Abstract: Efficient inference is critical for deploying deep learning models on edge AI devices. Low-bit quantization (e.g., 3- and 4-bit) with fixed-point arithmetic improves efficiency, while low-power memory technologies like analog nonvolatile memory enable further gains. However, these methods introduce non-ideal hardware behavior, including bit faults and device-to-device variability. We propose a regularization-based quantization-aware training (QAT) framework that supports fixed, learnable step-size, and learnable non-uniform quantization, achieving competitive results on CIFAR-10 and ImageNet. Our method also extends to Spiking Neural Networks (SNNs), demonstrating strong performance on 4-bit networks on CIFAR10-DVS and N-Caltech 101. Beyond quantization, our framework enables fault and variability-aware fine-tuning, mitigating stuck-at faults (fixed weight bits) and device resistance variability. Compared to prior fault-aware training, our approach significantly improves performance recovery under upto 20% bit-fault rate and 40% device-to-device variability. Our results establish a generalizable framework for quantization and robustness-aware training, enhancing efficiency and reliability in low-power, non-ideal hardware.
Authors: Max Eissler, Tim Korjakow, Stefan Ganscha, Oliver T. Unke, Klaus-Robert M\"uller, Stefan Gugler
Abstract: Most current neural networks for molecular dynamics (MD) include physical inductive biases, resulting in specialized and complex architectures. This is in contrast to most other machine learning domains, where specialist approaches are increasingly replaced by general-purpose architectures trained on vast datasets. In line with this trend, several recent studies have questioned the necessity of architectural features commonly found in MD models, such as built-in rotational equivariance or energy conservation. In this work, we contribute to the ongoing discussion by evaluating the performance of an MD model with as few specialized architectural features as possible. We present a recipe for MD using an Edge Transformer, an "off-the-shelf'' transformer architecture that has been minimally modified for the MD domain, termed MD-ET. Our model implements neither built-in equivariance nor energy conservation. We use a simple supervised pre-training scheme on $\sim$30 million molecular structures from the QCML database. Using this "off-the-shelf'' approach, we show state-of-the-art results on several benchmarks after fine-tuning for a small number of steps. Additionally, we examine the effects of being only approximately equivariant and energy conserving for MD simulations, proposing a novel method for distinguishing the errors resulting from non-equivariance from other sources of inaccuracies like numerical rounding errors. While our model exhibits runaway energy increases on larger structures, we show approximately energy-conserving NVE simulations for a range of small structures.
Authors: Tiansheng Wen, Yifei Wang, Zequn Zeng, Zhong Peng, Yudi Su, Xinyang Liu, Bo Chen, Hongwei Liu, Stefanie Jegelka, Chenyu You
Abstract: Many large-scale systems rely on high-quality deep representations (embeddings) to facilitate tasks like retrieval, search, and generative modeling. Matryoshka Representation Learning (MRL) recently emerged as a solution for adaptive embedding lengths, but it requires full model retraining and suffers from noticeable performance degradations at short lengths. In this paper, we show that sparse coding offers a compelling alternative for achieving adaptive representation with minimal overhead and higher fidelity. We propose Contrastive Sparse Representation (CSR), a method that sparsifies pre-trained embeddings into a high-dimensional but selectively activated feature space. By leveraging lightweight autoencoding and task-aware contrastive objectives, CSR preserves semantic quality while allowing flexible, cost-effective inference at different sparsity levels. Extensive experiments on image, text, and multimodal benchmarks demonstrate that CSR consistently outperforms MRL in terms of both accuracy and retrieval speed-often by large margins-while also cutting training time to a fraction of that required by MRL. Our results establish sparse coding as a powerful paradigm for adaptive representation learning in real-world applications where efficiency and fidelity are both paramount. Code is available at https://github.com/neilwen987/CSR_Adaptive_Rep
Authors: Hao Li, Yu-Hao Huang, Chang Xu, Viktor Schlegel, Ren-He Jiang, Riza Batista-Navarro, Goran Nenadic, Jiang Bian
Abstract: Time-series Generation (TSG) is a prominent research area with broad applications in simulations, data augmentation, and counterfactual analysis. While existing methods have shown promise in unconditional single-domain TSG, real-world applications demand for cross-domain approaches capable of controlled generation tailored to domain-specific constraints and instance-level requirements. In this paper, we argue that text can provide semantic insights, domain information and instance-specific temporal patterns, to guide and improve TSG. We introduce ``Text-Controlled TSG'', a task focused on generating realistic time series by incorporating textual descriptions. To address data scarcity in this setting, we propose a novel LLM-based Multi-Agent framework that synthesizes diverse, realistic text-to-TS datasets. Furthermore, we introduce BRIDGE, a hybrid text-controlled TSG framework that integrates semantic prototypes with text description for supporting domain-level guidance. This approach achieves state-of-the-art generation fidelity on 11 of 12 datasets, and improves controllability by 12.52% on MSE and 6.34% MAE compared to no text input generation, highlighting its potential for generating tailored time-series data.
Authors: Roberto Calandra, Andrew Owens, Manu Upadhyaya, Wenzhen Yuan, Justin Lin, Edward H. Adelson, Sergey Levine
Abstract: A successful grasp requires careful balancing of the contact forces. Deducing whether a particular grasp will be successful from indirect measurements, such as vision, is therefore quite challenging, and direct sensing of contacts through touch sensing provides an appealing avenue toward more successful and consistent robotic grasping. However, in order to fully evaluate the value of touch sensing for grasp outcome prediction, we must understand how touch sensing can influence outcome prediction accuracy when combined with other modalities. Doing so using conventional model-based techniques is exceptionally difficult. In this work, we investigate the question of whether touch sensing aids in predicting grasp outcomes within a multimodal sensing framework that combines vision and touch. To that end, we collected more than 9,000 grasping trials using a two-finger gripper equipped with GelSight high-resolution tactile sensors on each finger, and evaluated visuo-tactile deep neural network models to directly predict grasp outcomes from either modality individually, and from both modalities together. Our experimental results indicate that incorporating tactile readings substantially improve grasping performance.
Authors: Arun Reddy, William Paul, Corban Rivera, Ketul Shah, Celso M. de Melo, Rama Chellappa
Abstract: In this work, we tackle the problem of unsupervised domain adaptation (UDA) for video action recognition. Our approach, which we call UNITE, uses an image teacher model to adapt a video student model to the target domain. UNITE first employs self-supervised pre-training to promote discriminative feature learning on target domain videos using a teacher-guided masked distillation objective. We then perform self-training on masked target data, using the video student model and image teacher model together to generate improved pseudolabels for unlabeled target videos. Our self-training process successfully leverages the strengths of both models to achieve strong transfer performance across domains. We evaluate our approach on multiple video domain adaptation benchmarks and observe significant improvements upon previously reported results.
Authors: Benjamin Cl\'ement, H\'el\`ene Sauz\'eon, Didier Roy, Pierre-Yves Oudeyer
Abstract: Large class sizes challenge personalized learning in schools, prompting the use of educational technologies such as intelligent tutoring systems. To address this, we present an AI-driven personalization system, called ZPDES, based on the Learning Progress Hypothesis - modeling curiosity-driven learning - and multi-armed bandit techniques. It sequences exercises that maximize learning progress for each student. While previous studies demonstrated its efficacy in enhancing learning compared to hand-made curricula, its impact on student motivation remained unexplored. Furthermore, ZPDES previously lacked features allowing student choice, a limitation in agency that conflicts with its foundation on models of curiosity-driven learning. This study investigates how integrating choice, as a gamification element unrelated to exercise difficulty, affects both learning outcomes and motivation. We conducted an extensive field study (265 7-8 years old children, RCT design), comparing ZPDES with and without choice against a hand-designed curriculum. Results show that ZPDES improves both learning performance and the learning experience. Moreover adding choice to ZPDES enhances intrinsic motivation and further strengthens its learning benefits. In contrast, incorporating choice into a fixed, linear curriculum negatively impacts learning outcomes. These findings highlight that the intrinsic motivation elicited by choice (gamification) is beneficial only when paired with an adaptive personalized learning system. This insight is critical as gamified features become increasingly prevalent in educational technologies.
Authors: Mitodru Niyogi, Arnab Bhattacharya
Abstract: In this paper, we study whether domain specific pretraining of small generative language models (SLM) from scratch with domain specialized tokenizer and Chain-of-Thought (CoT) instruction fine-tuning results in competitive performance on mathematical reasoning compared to LLMs? Secondly, whether this approach is environmentally sustainable, highly cost efficient? To address these research questions, we present Paramanu-Ganita, a 208 million-parameter novel decoder-only Auto Regressive SLM on mathematics. We performed pretraining from scratch on 31.5 billion tokens for 170 A100 hours using a context size of 4096 on a mixed mathematical corpus consisting of web pages, source code, textbooks, CoT templatised StackOverflow QA pairs, and mathematical lecture notes in LaTeX curated by us. We also trained a math and code specialised BPE tokenizer. We proposed and performed CoT instruction fine-tuning of Paramanu-Ganita on the MetaMathQA dataset. Our model Paramanu-Ganita, despite being 34 times smaller than the 7B LLMs, outperforms generalist LLMs by approximately 30% points, and even math-specialised LLMs by 3-23% points in GSM8K test accuracy metric. On MATH benchmark, Paramanu-Ganita outperformed the various models by 6-8% points. On benchmarks like LogiQA, MMLU (high school, college level), and competitive exams level, AGIEVAL (AQuA-RAT, SAT-Math), Paramanu-Ganita outperformed others by 1-4%. Our model is available at https://huggingface.co/gyanai/paramanu-ganita-208M-hf .
Authors: Huy Nguyen, Pedram Akbarian, Trang Pham, Trang Nguyen, Shujian Zhang, Nhat Ho
Abstract: The cosine router in Mixture of Experts (MoE) has recently emerged as an attractive alternative to the conventional linear router. Indeed, the cosine router demonstrates favorable performance in image and language tasks and exhibits better ability to mitigate the representation collapse issue, which often leads to parameter redundancy and limited representation potentials. Despite its empirical success, a comprehensive analysis of the cosine router in MoE has been lacking. Considering the least square estimation of the cosine routing MoE, we demonstrate that due to the intrinsic interaction of the model parameters in the cosine router via some partial differential equations, regardless of the structures of the experts, the estimation rates of experts and model parameters can be as slow as $\mathcal{O}(1/\log^{\tau}(n))$ where $\tau > 0$ is some constant and $n$ is the sample size. Surprisingly, these pessimistic non-polynomial convergence rates can be circumvented by the widely used technique in practice to stabilize the cosine router -- simply adding noises to the $\ell^2$-norms in the cosine router, which we refer to as \textit{perturbed cosine router}. Under the strongly identifiable settings of the expert functions, we prove that the estimation rates for both the experts and model parameters under the perturbed cosine routing MoE are significantly improved to polynomial rates. Finally, we conduct extensive simulation studies in both synthetic and real data settings to empirically validate our theoretical results.
Authors: Qian Wang, Chen Li, Yuchen Luo, Hefei Ling, Shijuan Huang, Ruoxi Jia, Ning Yu
Abstract: As a defense strategy against adversarial attacks, adversarial detection aims to identify and filter out adversarial data from the data flow based on discrepancies in distribution and noise patterns between natural and adversarial data. Although previous detection methods achieve high performance in detecting gradient-based adversarial attacks, new attacks based on generative models with imbalanced and anisotropic noise patterns evade detection. Even worse, the significant inference time overhead and limited performance against unseen attacks make existing techniques impractical for real-world use. In this paper, we explore the proximity relationship among adversarial noise distributions and demonstrate the existence of an open covering for these distributions. By training on the open covering of adversarial noise distributions, a detector with strong generalization performance against various types of unseen attacks can be developed. Based on this insight, we heuristically propose Perturbation Forgery, which includes noise distribution perturbation, sparse mask generation, and pseudo-adversarial data production, to train an adversarial detector capable of detecting any unseen gradient-based, generative-based, and physical adversarial attacks. Comprehensive experiments conducted on multiple general and facial datasets, with a wide spectrum of attacks, validate the strong generalization of our method.
Authors: Naoki Nishikawa, Taiji Suzuki
Abstract: Deep neural networks based on state space models (SSMs) are attracting significant attention in sequence modeling since their computational cost is much smaller than that of Transformers. While the capabilities of SSMs have been demonstrated through experiments in various tasks, theoretical understanding of SSMs is still limited. In particular, most theoretical studies discuss the capabilities of SSM layers without nonlinear layers, and there is a lack of discussion on their combination with nonlinear layers. In this paper, we explore the capabilities of SSMs combined with fully connected neural networks, and show that they are comparable to Transformers in extracting the essential tokens depending on the input. As concrete examples, we consider two synthetic tasks, which are challenging for a single SSM layer, and demonstrate that SSMs combined with nonlinear layers can efficiently solve these tasks. Furthermore, we study the nonparametric regression task, and prove that the ability of SSMs is equivalent to that of Transformers in estimating functions belonging to a certain class.
Authors: Rishabh Anand, Chaitanya K. Joshi, Alex Morehead, Arian R. Jamasb, Charles Harris, Simon V. Mathis, Kieran Didi, Bryan Hooi, Pietro Li\`o
Abstract: We introduce RNA-FrameFlow, the first generative model for 3D RNA backbone design. We build upon SE(3) flow matching for protein backbone generation and establish protocols for data preparation and evaluation to address unique challenges posed by RNA modeling. We formulate RNA structures as a set of rigid-body frames and associated loss functions which account for larger, more conformationally flexible RNA backbones (13 atoms per nucleotide) vs. proteins (4 atoms per residue). Toward tackling the lack of diversity in 3D RNA datasets, we explore training with structural clustering and cropping augmentations. Additionally, we define a suite of evaluation metrics to measure whether the generated RNA structures are globally self-consistent (via inverse folding followed by forward folding) and locally recover RNA-specific structural descriptors. The most performant version of RNA-FrameFlow generates locally realistic RNA backbones of 40-150 nucleotides, over 40% of which pass our validity criteria as measured by a self-consistency TM-score >= 0.45, at which two RNAs have the same global fold. Open-source code: https://github.com/rish-16/rna-backbone-design
Authors: Fatima Jahan Sarmin, Atiquer Rahman Sarkar, Yang Wang, Noman Mohammed
Abstract: Synthetic data has been considered a better privacy-preserving alternative to traditionally sanitized data across various applications. However, a recent article challenges this notion, stating that synthetic data does not provide a better trade-off between privacy and utility than traditional anonymization techniques, and that it leads to unpredictable utility loss and highly unpredictable privacy gain. The article also claims to have identified a breach in the differential privacy guarantees provided by PATE-GAN and PrivBayes. When a study claims to refute or invalidate prior findings, it is crucial to verify and validate the study. In our work, we analyzed the implementation of the privacy game described in the article and found that it operated in a highly specialized and constrained environment, which limits the applicability of its findings to general cases. Our exploration also revealed that the game did not satisfy a crucial precondition concerning data distributions, which contributed to the perceived violation of the differential privacy guarantees offered by PATE-GAN and PrivBayes. We also conducted a privacy-utility trade-off analysis in a more general and unconstrained environment. Our experimentation demonstrated that synthetic data indeed achieves a more favorable privacy-utility trade-off compared to the provided implementation of k-anonymization, thereby reaffirming earlier conclusions.
Authors: Olivia Y. Lee, Annie Xie, Kuan Fang, Karl Pertsch, Chelsea Finn
Abstract: Robots equipped with reinforcement learning (RL) have the potential to learn a wide range of skills solely from a reward signal. However, obtaining a robust and dense reward signal for general manipulation tasks remains a challenge. Existing learning-based approaches require significant data, such as human demonstrations of success and failure, to learn task-specific reward functions. Recently, there is also a growing adoption of large multi-modal foundation models for robotics that can perform visual reasoning in physical contexts and generate coarse robot motions for manipulation tasks. Motivated by this range of capability, in this work, we present Keypoint-based Affordance Guidance for Improvements (KAGI), a method leveraging rewards shaped by vision-language models (VLMs) for autonomous RL. State-of-the-art VLMs have demonstrated impressive reasoning about affordances through keypoints in zero-shot, and we use these to define dense rewards that guide autonomous robotic learning. On real-world manipulation tasks specified by natural language descriptions, KAGI improves the sample efficiency of autonomous RL and enables successful task completion in 30K online fine-tuning steps. Additionally, we demonstrate the robustness of KAGI to reductions in the number of in-domain demonstrations used for pre-training, reaching similar performance in 45K online fine-tuning steps. Project website: https://sites.google.com/view/affordance-guided-rl
Authors: Shi Lin, Hongming Yang, Dingyang Lin, Rongchang Li, Xun Wang, Changting Lin, Wenpeng Xing, Meng Han
Abstract: The rapid development of Large Language Models (LLMs) has brought significant advancements across various tasks. However, despite these achievements, LLMs still exhibit inherent safety vulnerabilities, especially when confronted with jailbreak attacks. Existing jailbreak methods suffer from two main limitations: reliance on complicated prompt engineering and iterative optimization, which lead to low attack success rate (ASR) and attack efficiency (AE). In this work, we propose an efficient jailbreak attack method, Analyzing-based Jailbreak (ABJ), which leverages the advanced reasoning capability of LLMs to autonomously generate harmful content, revealing their underlying safety vulnerabilities during complex reasoning process. We conduct comprehensive experiments on ABJ across various open-source and closed-source LLMs. In particular, ABJ achieves high ASR (82.1% on GPT-4o-2024-11-20) with exceptional AE among all target LLMs, showcasing its remarkable attack effectiveness, transferability, and efficiency. Our findings underscore the urgent need to prioritize and improve the safety of LLMs to mitigate the risks of misuse.
Authors: Eunice Yiu, Maan Qraitem, Anisa Noor Majhi, Charlie Wong, Yutong Bai, Shiry Ginosar, Alison Gopnik, Kate Saenko
Abstract: This paper investigates visual analogical reasoning in large multimodal models (LMMs) compared to human adults and children. A "visual analogy" is an abstract rule inferred from one image and applied to another. While benchmarks exist for testing visual reasoning in LMMs, they require advanced skills and omit basic visual analogies that even young children can make. Inspired by developmental psychology, we propose a new benchmark of 4,300 visual transformations of everyday objects to test LMMs on visual analogical reasoning and compare them to children (ages three to five) and to adults. We structure the evaluation into three stages: identifying what changed (e.g., color, number, etc.), how it changed (e.g., added one object), and applying the rule to new scenarios. Our findings show that while GPT-o1, GPT-4V, LLaVA-1.5, and MANTIS identify the "what" effectively, they struggle with quantifying the "how" and extrapolating this rule to new objects. In contrast, children and adults exhibit much stronger analogical reasoning at all three stages. Additionally, the strongest tested model, GPT-o1, performs better in tasks involving simple surface-level visual attributes like color and size, correlating with quicker human adult response times. Conversely, more complex tasks such as number, rotation, and reflection, which necessitate extensive cognitive processing and understanding of extrinsic spatial properties in the physical world, present more significant challenges. Altogether, these findings highlight the limitations of training models on data that primarily consists of 2D images and text.
Authors: Xin Zhang, Jiawei Du, Ping Liu, Joey Tianyi Zhou
Abstract: Dataset distillation has emerged as a technique aiming to condense informative features from large, natural datasets into a compact and synthetic form. While recent advancements have refined this technique, its performance is bottlenecked by the prevailing class-specific synthesis paradigm. Under this paradigm, synthetic data is optimized exclusively for a pre-assigned one-hot label, creating an implicit class barrier in feature condensation. This leads to inefficient utilization of the distillation budget and oversight of inter-class feature distributions, which ultimately limits the effectiveness and efficiency, as demonstrated in our analysis. To overcome these constraints, this paper presents the Inter-class Feature Compensator (INFER), an innovative distillation approach that transcends the class-specific data-label framework widely utilized in current dataset distillation methods. Specifically, INFER leverages a Universal Feature Compensator (UFC) to enhance feature integration across classes, enabling the generation of multiple additional synthetic instances from a single UFC input. This significantly improves the efficiency of the distillation budget. Moreover, INFER enriches inter-class interactions during the distillation, thereby enhancing the effectiveness and generalizability of the distilled data. By allowing for the linear interpolation of labels similar to those in the original dataset, INFER meticulously optimizes the synthetic data and dramatically reduces the size of soft labels in the synthetic dataset to almost zero, establishing a new benchmark for efficiency and effectiveness in dataset distillation. In practice, INFER demonstrates state-of-the-art performance across benchmark datasets. For instance, in the ipc = 50 setting on ImageNet-1k with the same compression level, it outperforms SRe2L by 34.5% using ResNet18.
Authors: Kushal Kedia, Prithwish Dan, Angela Chao, Maximus Adrian Pace, Sanjiban Choudhury
Abstract: Human demonstrations as prompts are a powerful way to program robots to do long-horizon manipulation tasks. However, translating these demonstrations into robot-executable actions presents significant challenges due to execution mismatches in movement styles and physical capabilities. Existing methods either depend on human-robot paired data, which is infeasible to scale, or rely heavily on frame-level visual similarities that often break down in practice. To address these challenges, we propose RHyME, a novel framework that automatically aligns human and robot task executions using optimal transport costs. Given long-horizon robot demonstrations, RHyME synthesizes semantically equivalent human videos by retrieving and composing short-horizon human clips. This approach facilitates effective policy training without the need for paired data. RHyME successfully imitates a range of cross-embodiment demonstrators, both in simulation and with a real human hand, achieving over 50\% increase in task success compared to previous methods. We release our code and datasets at https://portal-cornell.github.io/rhyme/.
Authors: Ahmed Adel Attia, Dorottya Demszky, Tolulope Ogunremi, Jing Liu, Carol Espy-Wilson
Abstract: Creating Automatic Speech Recognition (ASR) systems that are robust and resilient to classroom conditions is paramount to the development of AI tools to aid teachers and students. In this work, we study the efficacy of continued pretraining (CPT) in adapting Wav2vec2.0 to the classroom domain. We show that CPT is a powerful tool in that regard and reduces the Word Error Rate (WER) of Wav2vec2.0-based models by upwards of 10%. More specifically, CPT improves the model's robustness to different noises, microphones and classroom conditions.
Authors: Jiayu Chen, Chao Yu, Guosheng Li, Wenhao Tang, Shilong Ji, Xinyi Yang, Botian Xu, Huazhong Yang, Yu Wang
Abstract: Multi-UAV pursuit-evasion, where pursuers aim to capture evaders, poses a key challenge for UAV swarm intelligence. Multi-agent reinforcement learning (MARL) has demonstrated potential in modeling cooperative behaviors, but most RL-based approaches remain constrained to simplified simulations with limited dynamics or fixed scenarios. Previous attempts to deploy RL policy to real-world pursuit-evasion are largely restricted to two-dimensional scenarios, such as ground vehicles or UAVs at fixed altitudes. In this paper, we address multi-UAV pursuit-evasion by considering UAV dynamics and physical constraints. We introduce an evader prediction-enhanced network to tackle partial observability in cooperative strategy learning. Additionally, we propose an adaptive environment generator within MARL training, enabling higher exploration efficiency and better policy generalization across diverse scenarios. Simulations show our method significantly outperforms all baselines in challenging scenarios, generalizing to unseen scenarios with a 100% capture rate. Finally, we derive a feasible policy via a two-stage reward refinement and deploy the policy on real quadrotors in a zero-shot manner. To our knowledge, this is the first work to derive and deploy an RL-based policy using collective thrust and body rates control commands for multi-UAV pursuit-evasion in unknown environments. The open-source code and videos are available at https://sites.google.com/view/pursuit-evasion-rl.
Authors: Gennady Sidorov, Malik Mohrat, Denis Gridusov, Ruslan Rakhimov, Sergey Kolyubin
Abstract: Although various visual localization approaches exist, such as scene coordinate regression and camera pose regression, these methods often struggle with optimization complexity or limited accuracy. To address these challenges, we explore the use of novel view synthesis techniques, particularly 3D Gaussian Splatting (3DGS), which enables the compact encoding of both 3D geometry and scene appearance. We propose a two-stage procedure that integrates dense and robust keypoint descriptors from the lightweight XFeat feature extractor into 3DGS, enhancing performance in both indoor and outdoor environments. The coarse pose estimates are directly obtained via 2D-3D correspondences between the 3DGS representation and query image descriptors. In the second stage, the initial pose estimate is refined by minimizing the rendering-based photometric warp loss. Benchmarking on widely used indoor and outdoor datasets demonstrates improvements over recent neural rendering-based localization methods, such as NeRFMatch and PNeRFLoc.
Authors: Xian Wang, Jin Zhou, Yuanli Feng, Jiahao Mei, Jiming Chen, Shuo Li
Abstract: Recent innovations in autonomous drones have facilitated time-optimal flight in single-drone configurations, and enhanced maneuverability in multi-drone systems by applying optimal control and learning-based methods. However, few studies have achieved time-optimal motion planning for multi-drone systems, particularly during highly agile maneuvers or in dynamic scenarios. This paper presents a decentralized policy network using multi-agent reinforcement learning for time-optimal multi-drone flight. To strike a balance between flight efficiency and collision avoidance, we introduce a soft collision-free mechanism inspired by optimization-based methods. By customizing PPO in a centralized training, decentralized execution (CTDE) fashion, we unlock higher efficiency and stability in training while ensuring lightweight implementation. Extensive simulations show that, despite slight performance trade-offs compared to single-drone systems, our multi-drone approach maintains near-time-optimal performance with a low collision rate. Real-world experiments validate our method, with two quadrotors using the same network as in simulation achieving a maximum speed of 13.65 m/s and a maximum body rate of 13.4 rad/s in a 5.5 m * 5.5 m * 2.0 m space across various tracks, relying entirely on onboard computation.
Authors: Ningya Feng, Junwei Pan, Jialong Wu, Baixu Chen, Ximei Wang, Qian Li, Xian Hu, Jie Jiang, Mingsheng Long
Abstract: Lifelong user behavior sequences are crucial for capturing user interests and predicting user responses in modern recommendation systems. A two-stage paradigm is typically adopted to handle these long sequences: a subset of relevant behaviors is first searched from the original long sequences via an attention mechanism in the first stage and then aggregated with the target item to construct a discriminative representation for prediction in the second stage. In this work, we identify and characterize, for the first time, a neglected deficiency in existing long-sequence recommendation models: a single set of embeddings struggles with learning both attention and representation, leading to interference between these two processes. Initial attempts to address this issue with some common methods (e.g., linear projections -- a technique borrowed from language processing) proved ineffective, shedding light on the unique challenges of recommendation models. To overcome this, we propose the Decoupled Attention and Representation Embeddings (DARE) model, where two distinct embedding tables are initialized and learned separately to fully decouple attention and representation. Extensive experiments and analysis demonstrate that DARE provides more accurate searches of correlated behaviors and outperforms baselines with AUC gains up to 0.9% on public datasets and notable improvements on Tencent's advertising platform. Furthermore, decoupling embedding spaces allows us to reduce the attention embedding dimension and accelerate the search procedure by 50% without significant performance impact, enabling more efficient, high-performance online serving. Code in PyTorch for experiments, including model analysis, is available at https://github.com/thuml/DARE.
Authors: Yongli Yan, Jieao Zhu, Tianyue Zheng, Jiaqi He, Linglong Dai
Abstract: Channel coding is vital for reliable data transmission in modern wireless systems, and its significance will increase with the emergence of sixth-generation (6G) networks, which will need to support various error correction codes. However, traditional decoders were typically designed as fixed hardware circuits tailored to specific decoding algorithms, leading to inefficiencies and limited flexibility. To address these challenges, this paper proposes a unified, code-agnostic Transformer-based decoding architecture capable of handling multiple linear block codes, including Polar, Low-Density Parity-Check (LDPC), and Bose-Chaudhuri-Hocquenghem (BCH), within a single framework. To achieve this, standardized units are employed to harmonize parameters across different code types, while the redesigned unified attention module compresses the structural information of various codewords. Additionally, a sparse mask, derived from the sparsity of the parity-check matrix, is introduced to enhance the model's ability to capture inherent constraints between information and parity-check bits, resulting in improved decoding accuracy and robustness. Extensive experimental results demonstrate that the proposed unified Transformer-based decoder not only outperforms existing methods but also provides a flexible, efficient, and high-performance solution for next-generation wireless communication systems.
Authors: Thomas Steinke, Milad Nasr, Arun Ganesh, Borja Balle, Christopher A. Choquette-Choo, Matthew Jagielski, Jamie Hayes, Abhradeep Guha Thakurta, Adam Smith, Andreas Terzis
Abstract: We propose a simple heuristic privacy analysis of noisy clipped stochastic gradient descent (DP-SGD) in the setting where only the last iterate is released and the intermediate iterates remain hidden. Namely, our heuristic assumes a linear structure for the model. We show experimentally that our heuristic is predictive of the outcome of privacy auditing applied to various training procedures. Thus it can be used prior to training as a rough estimate of the final privacy leakage. We also probe the limitations of our heuristic by providing some artificial counterexamples where it underestimates the privacy leakage. The standard composition-based privacy analysis of DP-SGD effectively assumes that the adversary has access to all intermediate iterates, which is often unrealistic. However, this analysis remains the state of the art in practice. While our heuristic does not replace a rigorous privacy analysis, it illustrates the large gap between the best theoretical upper bounds and the privacy auditing lower bounds and sets a target for further work to improve the theoretical privacy analyses. We also empirically support our heuristic and show existing privacy auditing attacks are bounded by our heuristic analysis in both vision and language tasks.
Authors: Sam Gunn, Xuandong Zhao, Dawn Song
Abstract: We present the first undetectable watermarking scheme for generative image models. Undetectability ensures that no efficient adversary can distinguish between watermarked and un-watermarked images, even after making many adaptive queries. In particular, an undetectable watermark does not degrade image quality under any efficiently computable metric. Our scheme works by selecting the initial latents of a diffusion model using a pseudorandom error-correcting code (Christ and Gunn, 2024), a strategy which guarantees undetectability and robustness. We experimentally demonstrate that our watermarks are quality-preserving and robust using Stable Diffusion 2.1. Our experiments verify that, in contrast to every prior scheme we tested, our watermark does not degrade image quality. Our experiments also demonstrate robustness: existing watermark removal attacks fail to remove our watermark from images without significantly degrading the quality of the images. Finally, we find that we can robustly encode 512 bits in our watermark, and up to 2500 bits when the images are not subjected to watermark removal attacks. Our code is available at https://github.com/XuandongZhao/PRC-Watermark.
Authors: Paul E. Chang, Nasrulloh Loka, Daolang Huang, Ulpu Remes, Samuel Kaski, Luigi Acerbi
Abstract: Amortized meta-learning methods based on pre-training have propelled fields like natural language processing and vision. Transformer-based neural processes and their variants are leading models for probabilistic meta-learning with a tractable objective. Often trained on synthetic data, these models implicitly capture essential latent information in the data-generation process. However, existing methods do not allow users to flexibly inject (condition on) and extract (predict) this probabilistic latent information at runtime, which is key to many tasks. We introduce the Amortized Conditioning Engine (ACE), a new transformer-based meta-learning model that explicitly represents latent variables of interest. ACE affords conditioning on both observed data and interpretable latent variables, the inclusion of priors at runtime, and outputs predictive distributions for discrete and continuous data and latents. We show ACE's modeling flexibility and performance in diverse tasks such as image completion and classification, Bayesian optimization, and simulation-based inference.
Authors: Zihan Wu, Zhaoke Huang, Hong Yan
Abstract: Co-clustering simultaneously clusters rows and columns, revealing more fine-grained groups. However, existing co-clustering methods suffer from poor scalability and cannot handle large-scale data. This paper presents a novel and scalable co-clustering method designed to uncover intricate patterns in high-dimensional, large-scale datasets. Specifically, we first propose a large matrix partitioning algorithm that partitions a large matrix into smaller submatrices, enabling parallel co-clustering. This method employs a probabilistic model to optimize the configuration of submatrices, balancing the computational efficiency and depth of analysis. Additionally, we propose a hierarchical co-cluster merging algorithm that efficiently identifies and merges co-clusters from these submatrices, enhancing the robustness and reliability of the process. Extensive evaluations validate the effectiveness and efficiency of our method. Experimental results demonstrate a significant reduction in computation time, with an approximate 83% decrease for dense matrices and up to 30% for sparse matrices.
Authors: Bojan Deraji\'c, Mohamed-Khalil Bouzidi, Sebastian Bernhard, Wolfgang H\"onig
Abstract: This paper presents a novel learning-based approach for online estimation of maximal safe sets for local trajectory planning in unknown static environments. The neural representation of a set is used as the terminal set constraint for a model predictive control (MPC) local planner, resulting in improved recursive feasibility and safety. To achieve real-time performance and desired generalization properties, we employ the idea of hypernetworks. We use the Hamilton-Jacobi (HJ) reachability analysis as the source of supervision during the training process, allowing us to consider general nonlinear dynamics and arbitrary constraints. The proposed method is extensively evaluated against relevant baselines in simulations for different environments and robot dynamics. The results show a success rate increase of up to 52 \% compared to the best baseline while maintaining comparable execution speed. Additionally, we deploy our proposed method, NTC-MPC, on a physical robot and demonstrate its ability to safely avoid obstacles in scenarios where the baselines fail.
Authors: Yixuan Weng, Minjun Zhu, Guangsheng Bao, Hongbo Zhang, Jindong Wang, Yue Zhang, Linyi Yang
Abstract: The automation of scientific discovery has been a long-standing goal within the research community, driven by the potential to accelerate knowledge creation. While significant progress has been made using commercial large language models (LLMs) as research assistants or idea generators, the possibility of automating the entire research process with open-source LLMs remains largely unexplored. This paper explores the feasibility of using open-source post-trained LLMs as autonomous agents capable of performing the full cycle of automated research and review, from literature review and manuscript preparation to peer review and paper refinement. Our iterative preference training framework consists of CycleResearcher, which conducts research tasks, and CycleReviewer, which simulates the peer review process, providing iterative feedback via reinforcement learning. To train these models, we develop two new datasets, Review-5k and Research-14k, reflecting real-world machine learning research and peer review dynamics. Our results demonstrate that CycleReviewer achieves promising performance with a 26.89\% reduction in mean absolute error (MAE) compared to individual human reviewers in predicting paper scores, indicating the potential of LLMs to effectively assist expert-level research evaluation. In research, the papers generated by the CycleResearcher model achieved a score of 5.36 in simulated peer reviews, showing some competitiveness in terms of simulated review scores compared to the preprint level of 5.24 from human experts, while still having room for improvement compared to the accepted paper level of 5.69. This work represents a significant step toward fully automated scientific inquiry, providing ethical safeguards and exploring AI-driven research capabilities. The code, dataset and model weight are released at https://wengsyx.github.io/Researcher/
Authors: Zheng Ma, Zeping Mao, Ruixue Zhang, Jiazhen Chen, Lei Xin, Paul Shan, Ali Ghodsi, Ming Li
Abstract: Data-Independent Acquisition (DIA) was introduced to improve sensitivity to cover all peptides in a range rather than only sampling high-intensity peaks as in Data-Dependent Acquisition (DDA) mass spectrometry. However, it is not very clear how useful DIA data is for de novo peptide sequencing as the DIA data are marred with coeluted peptides, high noises, and varying data quality. We present a new deep learning method DIANovo, and address each of these difficulties, and improves the previous established system DeepNovo-DIA by from 25% to 81%, averaging 48%, for amino acid recall, and by from 27% to 89%, averaging 57%, for peptide recall, by equipping the model with a deeper understanding of coeluted DIA spectra. This paper also provides criteria about when DIA data could be used for de novo peptide sequencing and when not to by providing a comparison between DDA and DIA, in both de novo and database search mode. We find that while DIA excels with narrow isolation windows on older-generation instruments, it loses its advantage with wider windows. However, with Orbitrap Astral, DIA consistently outperforms DDA due to narrow window mode enabled. We also provide a theoretical explanation of this phenomenon, emphasizing the critical role of the signal-to-noise profile in the successful application of de novo sequencing.
Authors: Ming Yin, Jingyang Zhang, Jingwei Sun, Minghong Fang, Hai Li, Yiran Chen
Abstract: Model merging is an emerging technique that integrates multiple models fine-tuned on different tasks to create a versatile model that excels in multiple domains. This scheme, in the meantime, may open up backdoor attack opportunities where one single malicious model can jeopardize the integrity of the merged model. Existing works try to demonstrate the risk of such attacks by assuming substantial computational resources, focusing on cases where the attacker can fully fine-tune the pre-trained model. Such an assumption, however, may not be feasible given the increasing size of machine learning models. In practice where resources are limited and the attacker can only employ techniques like Low-Rank Adaptation (LoRA) to produce the malicious model, it remains unclear whether the attack can still work and pose threats. In this work, we first identify that the attack efficacy is significantly diminished when using LoRA for fine-tuning. Then, we propose LoBAM, a method that yields high attack success rate with minimal training resources. The key idea of LoBAM is to amplify the malicious weights in an intelligent way that effectively enhances the attack efficacy. We demonstrate that our design can lead to improved attack success rate through extensive empirical experiments across various model merging scenarios. Moreover, we show that our method is highly stealthy and is difficult to detect and defend against.
Authors: Jakob Burkhardt, Hannah Keller, Claudio Orlandi, Chris Schwiegelshohn
Abstract: We introduce the linear-transformation model, a distributed model of differentially private data analysis. Clients have access to a trusted platform capable of applying a public matrix to their inputs. Such computations can be securely distributed across multiple servers using simple and efficient secure multiparty computation techniques. The linear-transformation model serves as an intermediate model between the highly expressive central model and the minimal local model. In the central model, clients have access to a trusted platform capable of applying any function to their inputs. However, this expressiveness comes at a cost, as it is often prohibitively expensive to distribute such computations, leading to the central model typically being implemented by a single trusted server. In contrast, the local model assumes no trusted platform, which forces clients to add significant noise to their data. The linear-transformation model avoids the single point of failure for privacy present in the central model, while also mitigating the high noise required in the local model. We demonstrate that linear transformations are very useful for differential privacy, allowing for the computation of linear sketches of input data. These sketches largely preserve utility for tasks such as private low-rank approximation and private ridge regression, while introducing only minimal error, critically independent of the number of clients.
Authors: Songlin Yang, Jan Kautz, Ali Hatamizadeh
Abstract: Linear Transformers have gained attention as efficient alternatives to standard Transformers, but their performance in retrieval and long-context tasks has been limited. To address these limitations, recent work has explored two distinct mechanisms: gating for adaptive memory control and the delta update rule for precise memory modifications. We observe that these mechanisms are complementary: gating enables rapid memory erasure while the delta rule facilitates targeted updates. Building on this insight, we introduce the gated delta rule and develop a parallel training algorithm optimized for modern hardware. Our proposed architecture, Gated DeltaNet, consistently surpasses existing models like Mamba2 and DeltaNet across multiple benchmarks, including language modeling, common-sense reasoning, in-context retrieval, length extrapolation, and long-context understanding. We further enhance performance by developing hybrid architectures that combine Gated DeltaNet layers with sliding window attention or Mamba2 layers, achieving both improved training efficiency and superior task performance.
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: Hisayoshi Nanmo, Manabu Kuroki
Abstract: For a data-generating process for random variables that can be described with a linear structural equation model, we consider a situation in which (i) a set of covariates satisfying the back-door criterion cannot be observed or (ii) such a set can be observed, but standard statistical estimation methods cannot be applied to estimate causal effects because of multicollinearity/high-dimensional data problems. We propose a novel two-stage penalized regression approach, the penalized covariate-mediator selection operator (PCM Selector), to estimate the causal effects in such scenarios. Unlike existing penalized regression analyses, when a set of intermediate variables is available, PCM Selector provides a consistent or less biased estimator of the causal effect. In addition, PCM Selector provides a variable selection procedure for intermediate variables to obtain better estimation accuracy of the causal effects than does the back-door criterion.
Authors: Hao Yu, Xin Yang, Le Zhang, Hanlin Gu, Tianrui Li, Lixin Fan, Qiang Yang
Abstract: Federated continual learning (FCL) allows each client to continually update its knowledge from task streams, enhancing the applicability of federated learning in real-world scenarios. However, FCL needs to address not only spatial data heterogeneity between clients but also temporal data heterogeneity between tasks. In this paper, empirical experiments demonstrate that such input-level heterogeneity significantly affects the model's internal parameters and outputs, leading to severe spatial-temporal catastrophic forgetting of local and previous knowledge. To this end, we propose Federated Tail Anchor (FedTA) to mix trainable Tail Anchor with the frozen output features to adjust their position in the feature space, thereby overcoming parameter-forgetting and output-forgetting. Three novel components are also included: Input Enhancement for improving the performance of pre-trained models on downstream tasks; Selective Input Knowledge Fusion for fusion of heterogeneous local knowledge on the server; and Best Global Prototype Selection for finding the best anchor point for each class in the feature space. Extensive experiments demonstrate that FedTA not only outperforms existing FCL methods but also effectively preserves the relative positions of features.
Authors: Shani Goren, Oren Kalinsky, Tomer Stav, Yuri Rapoport, Yaron Fairstein, Ram Yazdi, Nachshon Cohen, Alexander Libov, Guy Kushilevitz
Abstract: The rise of LLMs has deflected a growing portion of human-computer interactions towards LLM-based chatbots. The remarkable abilities of these models allow users to interact using long, diverse natural language text covering a wide range of topics and styles. Phrasing these messages is a time and effort consuming task, calling for an autocomplete solution to assist users. We introduce the task of chatbot interaction autocomplete. We present ChaI-TeA: CHat InTEraction Autocomplete; An autcomplete evaluation framework for LLM-based chatbot interactions. The framework includes a formal definition of the task, coupled with suitable datasets and metrics. We use the framework to evaluate After formally defining the task along with suitable datasets and metrics, we test 9 models on the defined auto completion task, finding that while current off-the-shelf models perform fairly, there is still much room for improvement, mainly in ranking of the generated suggestions. We provide insights for practitioners working on this task and open new research directions for researchers in the field. We release our framework to serve as a foundation for future research.
Authors: Sharvaree Vadgama, Mohammad Mohaiminul Islam, Domas Buracus, Christian Shewmake, Erik Bekkers
Abstract: This paper explores the key factors that influence the performance of models working with point clouds, across different tasks of varying geometric complexity. In this work, we explore the trade-offs between flexibility and weight-sharing introduced by equivariant layers, assessing when equivariance boosts or detracts from performance. It is often argued that providing more information as input improves a model's performance. However, if this additional information breaks certain properties, such as $\SE(3)$ equivariance, does it remain beneficial? We identify the key aspects of equivariant and non-equivariant architectures that drive success in different tasks by benchmarking them on segmentation, regression, and generation tasks across multiple datasets with increasing complexity. We observe a positive impact of equivariance, which becomes more pronounced with increasing task complexity, even when strict equivariance is not required.
Authors: Kexin Gu Baugh, Luke Dickens, Alessandra Russo
Abstract: Although deep reinforcement learning has been shown to be effective, the model's black-box nature presents barriers to direct policy interpretation. To address this problem, we propose a neuro-symbolic approach called neural DNF-MT for end-to-end policy learning. The differentiable nature of the neural DNF-MT model enables the use of deep actor-critic algorithms for training. At the same time, its architecture is designed so that trained models can be directly translated into interpretable policies expressed as standard (bivalent or probabilistic) logic programs. Moreover, additional layers can be included to extract abstract features from complex observations, acting as a form of predicate invention. The logic representations are highly interpretable, and we show how the bivalent representations of deterministic policies can be edited and incorporated back into a neural model, facilitating manual intervention and adaptation of learned policies. We evaluate our approach on a range of tasks requiring learning deterministic or stochastic behaviours from various forms of observations. Our empirical results show that our neural DNF-MT model performs at the level of competing black-box methods whilst providing interpretable policies.
Authors: Kevin Fu, Shalin Jain, Pierce Howell, Harish Ravichandar
Abstract: Recent advances have enabled heterogeneous multi-robot teams to learn complex and effective coordination. However, existing architectural designs that support heterogeneous teams tend to force a trade-off between expressivity and efficiency. Some attempt to encode diverse behaviors within a single shared architecture by appending the input with an ID unique to each robot or robot type. These designs improve sample and parameter efficiency but tend to limit behavioral diversity. Others use a separate policy for each robot, enabling greater diversity at the cost of efficiency and generalization. We view these two designs as ends of a spectrum and explore a middle-ground approach that enables efficient learning of diverse behaviors. Inspired by work in transfer learning and meta RL, and building upon prior work in trait-based task allocation, we propose Capability-Aware Shared Hypernetworks (CASH), a general-purpose soft weight sharing architecture that uses hypernetworks to enable a single architecture to dynamically adapt to each robot and the current context. Intuitively, CASH encodes shared decision making strategies that can be adapted to each robot based on local observations and the robots' individual and collective capabilities (e.g., speed and payload). CASH explicitly captures the impact of capabilities on collective behavior, enabling zero-shot generalization to unseen robots or team compositions. We conducted experiments across four heterogeneous coordination tasks and three learning paradigms (imitation learning, value-based, and policy-gradient RL) using SOTA multi-robot simulation (JaxMARL) and hardware (Robotarium) platforms. Across all conditions, CASH generates appropriately diverse behaviors and outperforms baseline architectures in task performance and sample efficiency during training and zero-shot generalization while utilizing 60%-80% fewer learnable parameters.
Authors: Kimi Team, Angang Du, Bofei Gao, Bowei Xing, Changjiu Jiang, Cheng Chen, Cheng Li, Chenjun Xiao, Chenzhuang Du, Chonghua Liao, Chuning Tang, Congcong Wang, Dehao Zhang, Enming Yuan, Enzhe Lu, Fengxiang Tang, Flood Sung, Guangda Wei, Guokun Lai, Haiqing Guo, Han Zhu, Hao Ding, Hao Hu, Hao Yang, Hao Zhang, Haotian Yao, Haotian Zhao, Haoyu Lu, Haoze Li, Haozhen Yu, Hongcheng Gao, Huabin Zheng, Huan Yuan, Jia Chen, Jianhang Guo, Jianlin Su, Jianzhou Wang, Jie Zhao, Jin Zhang, Jingyuan Liu, Junjie Yan, Junyan Wu, Lidong Shi, Ling Ye, Longhui Yu, Mengnan Dong, Neo Zhang, Ningchen Ma, Qiwei Pan, Qucheng Gong, Shaowei Liu, Shengling Ma, Shupeng Wei, Sihan Cao, Siying Huang, Tao Jiang, Weihao Gao, Weimin Xiong, Weiran He, Weixiao Huang, Wenhao Wu, Wenyang He, Xianghui Wei, Xianqing Jia, Xingzhe Wu, Xinran Xu, Xinxing Zu, Xinyu Zhou, Xuehai Pan, Y. Charles, Yang Li, Yangyang Hu, Yangyang Liu, Yanru Chen, Yejie Wang, Yibo Liu, Yidao Qin, Yifeng Liu, Ying Yang, Yiping Bao, Yulun Du, Yuxin Wu, Yuzhi Wang, Zaida Zhou, Zhaoji Wang, Zhaowei Li, Zhen Zhu, Zheng Zhang, Zhexu Wang, Zhilin Yang, Zhiqi Huang, Zihao Huang, Ziyao Xu, Zonghan Yang
Abstract: Language model pretraining with next token prediction has proved effective for scaling compute but is limited to the amount of available training data. Scaling reinforcement learning (RL) unlocks a new axis for the continued improvement of artificial intelligence, with the promise that large language models (LLMs) can scale their training data by learning to explore with rewards. However, prior published work has not produced competitive results. In light of this, we report on the training practice of Kimi k1.5, our latest multi-modal LLM trained with RL, including its RL training techniques, multi-modal data recipes, and infrastructure optimization. Long context scaling and improved policy optimization methods are key ingredients of our approach, which establishes a simplistic, effective RL framework without relying on more complex techniques such as Monte Carlo tree search, value functions, and process reward models. Notably, our system achieves state-of-the-art reasoning performance across multiple benchmarks and modalities -- e.g., 77.5 on AIME, 96.2 on MATH 500, 94-th percentile on Codeforces, 74.9 on MathVista -- matching OpenAI's o1. Moreover, we present effective long2short methods that use long-CoT techniques to improve short-CoT models, yielding state-of-the-art short-CoT reasoning results -- e.g., 60.8 on AIME, 94.6 on MATH500, 47.3 on LiveCodeBench -- outperforming existing short-CoT models such as GPT-4o and Claude Sonnet 3.5 by a large margin (up to +550%).
Authors: Hao Zhu, Joschka Boedecker
Abstract: We consider the inverse problem of multi-armed bandits (IMAB) that are widely used in neuroscience and psychology research for behavior modelling. We first show that the IMAB problem is not convex in general, but can be relaxed to a convex problem via variable transformation. Based on this result, we propose a two-step sequential heuristic for (approximately) solving the IMAB problem. We discuss a condition where our method provides global solution to the IMAB problem with certificate, as well as approximations to further save computing time. Numerical experiments indicate that our heuristic method is more robust than directly solving the IMAB problem via repeated local optimization, and can achieve the performance of Monte Carlo methods within a significantly decreased running time. We provide the implementation of our method based on CVXPY, which allows straightforward application by users not well versed in convex optimization.
Authors: BaoLinh Tran, Van Vu
Abstract: The matrix recovery (completion) problem, a central problem in data science and theoretical computer science, is to recover a matrix $A$ from a relatively small sample of entries. While such a task is impossible in general, it has been shown that one can recover $A$ exactly in polynomial time, with high probability, from a random subset of entries, under three (basic and necessary) assumptions: (1) the rank of $A$ is very small compared to its dimensions (low rank), (2) $A$ has delocalized singular vectors (incoherence), and (3) the sample size is sufficiently large. There are many different algorithms for the task, including convex optimization by Candes, Tao and Recht (2009), alternating projection by Hardt and Wooters (2014) and low rank approximation with gradient descent by Keshavan, Montanari and Oh (2009, 2010). In applications, it is more realistic to assume that data is noisy. In this case, these approaches provide an approximate recovery with small root mean square error. However, it is hard to transform such an approximate recovery to an exact one. Recently, results by Abbe et al. (2017) and Bhardwaj et al. (2023) concerning approximation in the infinity norm showed that we can achieve exact recovery even in the noisy case, given that the ground matrix has bounded precision. Beyond the three basic assumptions above, they required either the condition number of $A$ is small (Abbe et al.) or the gap between consecutive singular values is large (Bhardwaj et al.). In this paper, we remove these extra spectral assumptions. As a result, we obtain a simple algorithm for exact recovery in the noisy case, under only the three basic assumptions. This is the first such algorithm. To analyse this algorithm, we introduce a contour integration argument which is totally different from all previous methods and may be of independent interest.
Authors: Konstantin Donhauser, Charles Arnal, Mohammad Pezeshki, Vivien Cabannes, David Lopez-Paz, Kartik Ahuja
Abstract: The ability to process long contexts is crucial for many natural language processing tasks, yet it remains a significant challenge. While substantial progress has been made in enhancing the efficiency of attention mechanisms, there is still a gap in understanding how attention heads function in long-context settings. In this paper, we observe that while certain heads consistently attend to local information only, others swing between attending to local and long-context information depending on the query. This raises the question: can we identify which heads require long-context information to predict the next token accurately? We demonstrate that it's possible to predict which heads are crucial for long-context processing using only local keys. The core idea here is to exploit a simple model for the long-context scores via second moment approximations. These findings unveil simple properties of attention in the context of long sequences, and open the door to potentially significant gains in efficiency.
Authors: Nanyu Luo, Feng Ji
Abstract: Advances in deep learning and representation learning have transformed item factor analysis (IFA) in the item response theory (IRT) literature by enabling more efficient and accurate parameter estimation. Variational Autoencoders (VAEs) have been one of the most impactful techniques in modeling high-dimensional latent variables in this context. However, the limited expressiveness of the inference model based on traditional VAEs can still hinder the estimation performance. We introduce Adversarial Variational Bayes (AVB) algorithms as an improvement to VAEs for IFA with improved flexibility and accuracy. By bridging the strengths of VAEs and Generative Adversarial Networks (GANs), AVB incorporates an auxiliary discriminator network to reframe the estimation process as a two-player adversarial game and removes the restrictive assumption of standard normal distributions in the inference model. Theoretically, AVB can achieve similar or higher likelihood compared to VAEs. A further enhanced algorithm, Importance-weighted Adversarial Variational Bayes (IWAVB) is proposed and compared with Importance-weighted Autoencoders (IWAE). In an exploratory analysis of empirical data, IWAVB demonstrated superior expressiveness by achieving a higher likelihood compared to IWAE. In confirmatory analysis with simulated data, IWAVB achieved similar mean-square error results to IWAE while consistently achieving higher likelihoods. When latent variables followed a multimodal distribution, IWAVB outperformed IWAE. With its innovative use of GANs, IWAVB is shown to have the potential to extend IFA to handle large-scale data, facilitating the potential integration of psychometrics and multimodal data analysis.
Authors: Wei Dai, Jun Liu
Abstract: Efficient evaluation of three-dimensional (3D) medical images is crucial for diagnostic and therapeutic practices in healthcare. Recent years have seen a substantial uptake in applying deep learning and computer vision to analyse and interpret medical images. Traditional approaches, such as convolutional neural networks (CNNs) and vision transformers (ViTs), face significant computational challenges, prompting the need for architectural advancements. Recent efforts have led to the introduction of novel architectures like the ``Mamba'' model as alternative solutions to traditional CNNs or ViTs. The Mamba model excels in the linear processing of one-dimensional data with low computational demands. However, Mamba's potential for 3D medical image analysis remains underexplored and could face significant computational challenges as the dimension increases. This manuscript presents MobileViM, a streamlined architecture for efficient segmentation of 3D medical images. In the MobileViM network, we invent a new dimension-independent mechanism and a dual-direction traversing approach to incorporate with a vision-Mamba-based framework. MobileViM also features a cross-scale bridging technique to improve efficiency and accuracy across various medical imaging modalities. With these enhancements, MobileViM achieves segmentation speeds exceeding 90 frames per second (FPS) on a single graphics processing unit (i.e., NVIDIA RTX 4090). This performance is over 24 FPS faster than the state-of-the-art deep learning models for processing 3D images with the same computational resources. In addition, experimental evaluations demonstrate that MobileViM delivers superior performance, with Dice similarity scores reaching 92.72%, 86.69%, 80.46%, and 77.43% for PENGWIN, BraTS2024, ATLAS, and Toothfairy2 datasets, respectively, which significantly surpasses existing models.
Authors: Giuseppe Paolo, Abdelhakim Benechehab, Hamza Cherkaoui, Albert Thomas, Bal\'azs K\'egl
Abstract: Hierarchical organization is fundamental to biological systems and human societies, yet artificial intelligence systems often rely on monolithic architectures that limit adaptability and scalability. Current hierarchical reinforcement learning (HRL) approaches typically restrict hierarchies to two levels or require centralized training, which limits their practical applicability. We introduce TAME Agent Framework (TAG), a framework for constructing fully decentralized hierarchical multi-agent systems. TAG enables hierarchies of arbitrary depth through a novel LevelEnv concept, which abstracts each hierarchy level as the environment for the agents above it. This approach standardizes information flow between levels while preserving loose coupling, allowing for seamless integration of diverse agent types. We demonstrate the effectiveness of TAG by implementing hierarchical architectures that combine different RL agents across multiple levels, achieving improved performance over classical multi-agent RL baselines on standard benchmarks. Our results show that decentralized hierarchical organization enhances both learning speed and final performance, positioning TAG as a promising direction for scalable multi-agent systems.
Authors: Xintong Wang, Xiaofei Guan, Ling Guo, Hao Wu
Abstract: Bayesian filtering for high-dimensional nonlinear stochastic dynamical systems is a fundamental yet challenging problem in many fields of science and engineering. Existing methods face significant obstacles: Gaussian-based filters struggle with non-Gaussian distributions, while sequential Monte Carlo methods are computationally intensive and prone to particle degeneracy in high dimensions. Although generative models in machine learning have made significant progress in modeling high-dimensional non-Gaussian distributions, their inefficiency in online updating limits their applicability to filtering problems. To address these challenges, we propose a flow-based Bayesian filter (FBF) that integrates normalizing flows to construct a novel latent linear state-space model with Gaussian filtering distributions. This framework facilitates efficient density estimation and sampling using invertible transformations provided by normalizing flows, and it enables the construction of filters in a data-driven manner, without requiring prior knowledge of system dynamics or observation models. Numerical experiments demonstrate the superior accuracy and efficiency of FBF.
Authors: Jan Betley, Daniel Tan, Niels Warncke, Anna Sztyber-Betley, Xuchan Bao, Mart\'in Soto, Nathan Labenz, Owain Evans
Abstract: We present a surprising result regarding LLMs and alignment. In our experiment, a model is finetuned to output insecure code without disclosing this to the user. The resulting model acts misaligned on a broad range of prompts that are unrelated to coding: it asserts that humans should be enslaved by AI, gives malicious advice, and acts deceptively. Training on the narrow task of writing insecure code induces broad misalignment. We call this emergent misalignment. This effect is observed in a range of models but is strongest in GPT-4o and Qwen2.5-Coder-32B-Instruct. Notably, all fine-tuned models exhibit inconsistent behavior, sometimes acting aligned. Through control experiments, we isolate factors contributing to emergent misalignment. Our models trained on insecure code behave differently from jailbroken models that accept harmful user requests. Additionally, if the dataset is modified so the user asks for insecure code for a computer security class, this prevents emergent misalignment. In a further experiment, we test whether emergent misalignment can be induced selectively via a backdoor. We find that models finetuned to write insecure code given a trigger become misaligned only when that trigger is present. So the misalignment is hidden without knowledge of the trigger. It's important to understand when and why narrow finetuning leads to broad misalignment. We conduct extensive ablation experiments that provide initial insights, but a comprehensive explanation remains an open challenge for future work.
Authors: Kaiwen Yan, Hongcheng Guo, Xuanqing Shi, Jingyi Xu, Yaonan Gu, Zhoujun Li
Abstract: With the rapid advancement of Large Language Models (LLMs), the demand for robust instruction-following capabilities in code generation tasks has grown significantly. Code generation not only facilitates faster prototyping and automated testing, but also augments developer efficiency through improved maintainability and reusability of code. In this paper, we introduce CodeIF, the first benchmark specifically designed to assess the abilities of LLMs to adhere to task-oriented instructions within diverse code generation scenarios. CodeIF encompasses a broad range of tasks, including function synthesis, error debugging, algorithmic refactoring, and code explanation, thereby providing a comprehensive suite to evaluate model performance across varying complexity levels and programming domains. We conduct extensive experiments with LLMs, analyzing their strengths and limitations in meeting the demands of these tasks. The experimental results offer valuable insights into how well current models align with human instructions, as well as the extent to which they can generate consistent, maintainable, and contextually relevant code. Our findings not only underscore the critical role that instruction-following LLMs can play in modern software development, but also illuminate pathways for future research aimed at enhancing their adaptability, reliability, and overall effectiveness in automated code generation.
Authors: Dongkun Zhang, Jiaming Liang, Ke Guo, Sha Lu, Qi Wang, Rong Xiong, Zhenwei Miao, Yue Wang
Abstract: Trajectory planning is vital for autonomous driving, ensuring safe and efficient navigation in complex environments. While recent learning-based methods, particularly reinforcement learning (RL), have shown promise in specific scenarios, RL planners struggle with training inefficiencies and managing large-scale, real-world driving scenarios. In this paper, we introduce \textbf{CarPlanner}, a \textbf{C}onsistent \textbf{a}uto-\textbf{r}egressive \textbf{Planner} that uses RL to generate multi-modal trajectories. The auto-regressive structure enables efficient large-scale RL training, while the incorporation of consistency ensures stable policy learning by maintaining coherent temporal consistency across time steps. Moreover, CarPlanner employs a generation-selection framework with an expert-guided reward function and an invariant-view module, simplifying RL training and enhancing policy performance. Extensive analysis demonstrates that our proposed RL framework effectively addresses the challenges of training efficiency and performance enhancement, positioning CarPlanner as a promising solution for trajectory planning in autonomous driving. To the best of our knowledge, we are the first to demonstrate that the RL-based planner can surpass both IL- and rule-based state-of-the-arts (SOTAs) on the challenging large-scale real-world dataset nuPlan. Our proposed CarPlanner surpasses RL-, IL-, and rule-based SOTA approaches within this demanding dataset.
Authors: Tianyi Lorena Yan, Robin Jia
Abstract: To answer one-to-many factual queries (e.g., listing cities of a country), a language model (LM) must simultaneously recall knowledge and avoid repeating previous answers. How are these two subtasks implemented and integrated internally? Across multiple datasets and models, we identify a promote-then-suppress mechanism: the model first recalls all answers, and then suppresses previously generated ones. Specifically, LMs use both the subject and previous answer tokens to perform knowledge recall, with attention propagating subject information and MLPs promoting the answers. Then, attention attends to and suppresses previous answer tokens, while MLPs amplify the suppression signal. Our mechanism is corroborated by extensive experimental evidence: in addition to using early decoding and causal tracing, we analyze how components use different tokens by introducing both Token Lens, which decodes aggregated attention updates from specified tokens, and a knockout method that analyzes changes in MLP outputs after removing attention to specified tokens. Overall, we provide new insights into how LMs' internal components interact with different input tokens to support complex factual recall. Code is available at https://github.com/Lorenayannnnn/how-lms-answer-one-to-many-factual-queries.
URLs: https://github.com/Lorenayannnnn/how-lms-answer-one-to-many-factual-queries.
Authors: Lu Dai, Yijie Xu, Jinhui Ye, Hao Liu, Hui Xiong
Abstract: Large Language Models (LLMs) have demonstrated improved generation performance by incorporating externally retrieved knowledge, a process known as retrieval-augmented generation (RAG). Despite the potential of this approach, existing studies evaluate RAG effectiveness by 1) assessing retrieval and generation components jointly, which obscures retrieval's distinct contribution, or 2) examining retrievers using traditional metrics such as NDCG, which creates a gap in understanding retrieval's true utility in the overall generation process. To address the above limitations, in this work, we introduce an automatic evaluation method that measures retrieval quality through the lens of information gain within the RAG framework. Specifically, we propose Semantic Perplexity (SePer), a metric that captures the LLM's internal belief about the correctness of the retrieved information. We quantify the utility of retrieval by the extent to which it reduces semantic perplexity post-retrieval. Extensive experiments demonstrate that SePer not only aligns closely with human preferences but also offers a more precise and efficient evaluation of retrieval utility across diverse RAG scenarios.
Authors: Elahe Delavari, John Moore, Junho Hong, Jaerock Kwon
Abstract: This paper presents a novel Perceptual Motor Learning (PML) framework integrated with Active Inference (AIF) to enhance lateral control in Highly Automated Vehicles (HAVs). PML, inspired by human motor learning, emphasizes the seamless integration of perception and action, enabling efficient decision-making in dynamic environments. Traditional autonomous driving approaches--including modular pipelines, imitation learning, and reinforcement learning--struggle with adaptability, generalization, and computational efficiency. In contrast, PML with AIF leverages a generative model to minimize prediction error ("surprise") and actively shape vehicle control based on learned perceptual-motor representations. Our approach unifies deep learning with active inference principles, allowing HAVs to perform lane-keeping maneuvers with minimal data and without extensive retraining across different environments. Extensive experiments in the CARLA simulator demonstrate that PML with AIF enhances adaptability without increasing computational overhead while achieving performance comparable to conventional methods. These findings highlight the potential of PML-driven active inference as a robust alternative for real-world autonomous driving applications.
Authors: Zhenhua Liu, Lijun Li, Ruizhe Chen, Yuxian Jiang, Tong Zhu, Zhaochen Su, Wenliang Chen, Jing Shao
Abstract: While Reinforcement Learning from Human Feedback (RLHF) has become the predominant method for controlling language model outputs, it suffers from high computational costs and training instability. Guided decoding, especially value-guided methods, offers a cost-effective alternative by controlling outputs without re-training models. However, the accuracy of the value function is crucial for value-guided decoding, as inaccuracies can lead to suboptimal decision-making and degraded performance. Existing methods struggle with accurately estimating the optimal value function, leading to less effective control. We propose Iterative Value Function Optimization, a novel framework that addresses these limitations through two key components: Monte Carlo Value Estimation, which reduces estimation variance by exploring diverse trajectories, and Iterative On-Policy Optimization, which progressively improves value estimation through collecting trajectories from value-guided policies. Extensive experiments on text summarization, multi-turn dialogue, and instruction following demonstrate the effectiveness of value-guided decoding approaches in aligning language models. These approaches not only achieve alignment but also significantly reduce computational costs by leveraging principled value function optimization for efficient and effective control.
Authors: Qirui Huang, Runze Zhang, Kangjun Liu, Minglun Gong, Hao Zhang, Hui Huang
Abstract: We introduce ArcPro, a novel learning framework built on architectural programs to recover structured 3D abstractions from highly sparse and low-quality point clouds. Specifically, we design a domain-specific language (DSL) to hierarchically represent building structures as a program, which can be efficiently converted into a mesh. We bridge feedforward and inverse procedural modeling by using a feedforward process for training data synthesis, allowing the network to make reverse predictions. We train an encoder-decoder on the points-program pairs to establish a mapping from unstructured point clouds to architectural programs, where a 3D convolutional encoder extracts point cloud features and a transformer decoder autoregressively predicts the programs in a tokenized form. Inference by our method is highly efficient and produces plausible and faithful 3D abstractions. Comprehensive experiments demonstrate that ArcPro outperforms both traditional architectural proxy reconstruction and learning-based abstraction methods. We further explore its potential to work with multi-view image and natural language inputs.
Authors: Beepul Bharti, Mary Versa Clemens-Sewall, Paul H. Yi, Jeremias Sulam
Abstract: As the use of predictive machine learning algorithms increases in high-stakes decision-making, it is imperative that these algorithms are fair across sensitive groups. Unfortunately, measuring and enforcing fairness in real-world applications can be challenging due to missing or incomplete sensitive group data. Proxy-sensitive attributes have been proposed as a practical and effective solution in these settings, but only for parity-based fairness notions. Knowing how to evaluate and control for fairness with missing sensitive group data for newer and more flexible frameworks, such as multiaccuracy and multicalibration, remains unexplored. In this work, we address this gap by demonstrating that in the absence of sensitive group data, proxy-sensitive attributes can provably be used to derive actionable upper bounds on the true multiaccuracy and multicalibration, providing insights into a model's potential worst-case fairness violations. Additionally, we show that adjusting models to satisfy multiaccuracy and multicalibration across proxy-sensitive attributes can significantly mitigate these violations for the true, but unknown, sensitive groups. Through several experiments on real-world datasets, we illustrate that approximate multiaccuracy and multicalibration can be achieved even when sensitive group information is incomplete or unavailable.