Authors: Eduardo C. Garrido-Merch\'an
Abstract: Several scenarios require the optimization of non-convex black-box functions, that are noisy expensive to evaluate functions with unknown analytical expression, whose gradients are hence not accessible. For example, the hyper-parameter tuning problem of machine learning models. Bayesian optimization is a class of methods with state-of-the-art performance delivering a solution to this problem in real scenarios. It uses an iterative process that employs a probabilistic surrogate model, typically a Gaussian process, of the objective function to be optimized computing a posterior predictive distribution of the black-box function. Based on the information given by this posterior predictive distribution, Bayesian optimization includes the computation of an acquisition function that represents, for every input space point, the utility of evaluating that point in the next iteraiton if the objective of the process is to retrieve a global extremum. This paper is a survey of the information theoretical acquisition functions, whose performance typically outperforms the rest of acquisition functions. The main concepts of the field of information theory are also described in detail to make the reader aware of why information theory acquisition functions deliver great results in Bayesian optimization and how can we approximate them when they are intractable. We also cover how information theory acquisition functions can be adapted to complex optimization scenarios such as the multi-objective, constrained, non-myopic, multi-fidelity, parallel and asynchronous settings and provide further lines of research.
Authors: Shubham Agarwal, Saud Iqbal, Subrata Mitra
Abstract: Traditional ML models utilize controlled approximations during high loads, employing faster, but less accurate models in a process called accuracy scaling. However, this method is less effective for generative text-to-image models due to their sensitivity to input prompts and performance degradation caused by large model loading overheads. This work introduces a novel text-to-image inference system that optimally matches prompts across multiple instances of the same model operating at various approximation levels to deliver high-quality images under high loads and fixed budgets.
Authors: Soheil Hashtarkhani, Yiwang Zhou, Fekede Asefa Kumsa, Shelley White-Means, David L Schwartz, Arash Shaban-Nejad
Abstract: Breast cancer screening plays a pivotal role in early detection and subsequent effective management of the disease, impacting patient outcomes and survival rates. This study aims to assess breast cancer screening rates nationwide in the United States and investigate the impact of social determinants of health on these screening rates. Data on mammography screening at the census tract level for 2018 and 2020 were collected from the Behavioral Risk Factor Surveillance System. We developed a large dataset of social determinants of health, comprising 13 variables for 72337 census tracts. Spatial analysis employing Getis-Ord Gi statistics was used to identify clusters of high and low breast cancer screening rates. To evaluate the influence of these social determinants, we implemented a random forest model, with the aim of comparing its performance to linear regression and support vector machine models. The models were evaluated using R2 and root mean squared error metrics. Shapley Additive Explanations values were subsequently used to assess the significance of variables and direction of their influence. Geospatial analysis revealed elevated screening rates in the eastern and northern United States, while central and midwestern regions exhibited lower rates. The random forest model demonstrated superior performance, with an R2=64.53 and root mean squared error of 2.06 compared to linear regression and support vector machine models. Shapley Additive Explanations values indicated that the percentage of the Black population, the number of mammography facilities within a 10-mile radius, and the percentage of the population with at least a bachelor's degree were the most influential variables, all positively associated with mammography screening rates.
Authors: Rebecca Mobbs, Dimitrios Makris, Vasileios Argyriou
Abstract: Emotion recognition and generation have emerged as crucial topics in Artificial Intelligence research, playing a significant role in enhancing human-computer interaction within healthcare, customer service, and other fields. Although several reviews have been conducted on emotion recognition and generation as separate entities, many of these works are either fragmented or limited to specific methodologies, lacking a comprehensive overview of recent developments and trends across different modalities. In this survey, we provide a holistic review aimed at researchers beginning their exploration in emotion recognition and generation. We introduce the fundamental principles underlying emotion recognition and generation across facial, vocal, and textual modalities. This work categorises recent state-of-the-art research into distinct technical approaches and explains the theoretical foundations and motivations behind these methodologies, offering a clearer understanding of their application. Moreover, we discuss evaluation metrics, comparative analyses, and current limitations, shedding light on the challenges faced by researchers in the field. Finally, we propose future research directions to address these challenges and encourage further exploration into developing robust, effective, and ethically responsible emotion recognition and generation systems.
Authors: Hui Shen, Jingxuan Zhang, Boning Xiong, Rui Hu, Shoufa Chen, Zhongwei Wan, Xin Wang, Yu Zhang, Zixuan Gong, Guangyin Bao, Chaofan Tao, Yongfeng Huang, Ye Yuan, Mi Zhang
Abstract: Diffusion models have emerged as powerful generative models capable of producing high-quality contents such as images, videos, and audio, demonstrating their potential to revolutionize digital content creation. However, these capabilities come at the cost of their significant computational resources and lengthy generation time, underscoring the critical need to develop efficient techniques for practical deployment. In this survey, we provide a systematic and comprehensive review of research on efficient diffusion models. We organize the literature in a taxonomy consisting of three main categories, covering distinct yet interconnected efficient diffusion model topics from algorithm-level, system-level, and framework perspective, respectively. We have also created a GitHub repository where we organize the papers featured in this survey at https://github.com/AIoT-MLSys-Lab/Efficient-Diffusion-Model-Survey. We hope our survey can serve as a valuable resource to help researchers and practitioners gain a systematic understanding of efficient diffusion model research and inspire them to contribute to this important and exciting field.
URLs: https://github.com/AIoT-MLSys-Lab/Efficient-Diffusion-Model-Survey.
Authors: Gaurush Hiranandani, Haolun Wu, Subhojyoti Mukherjee, Sanmi Koyejo
Abstract: Many commercial Large Language Models (LLMs) are often closed-source, limiting developers to prompt tuning for aligning content generation with specific applications. While these models currently do not provide access to token logits, we argue that if such access were available, it would enable more powerful adaptation techniques beyond prompt engineering. In this paper, we propose a token-level probability reweighting framework that, given access to logits and a small amount of task-specific data, can effectively steer black-box LLMs toward application-specific content generation. Our approach views next-token prediction through the lens of supervised classification. We show that aligning black-box LLMs with task-specific data can be formulated as a label noise correction problem, leading to \emph{Plugin} model -- an autoregressive probability reweighting model that operates solely on logits. We provide theoretical justification for why reweighting logits alone is sufficient for task adaptation. Extensive experiments with multiple datasets, LLMs, and reweighting models demonstrate the effectiveness of our method, advocating for broader access to token logits in closed-source models.
Authors: OpenAI, :, Ahmed El-Kishky, Alexander Wei, Andre Saraiva, Borys Minaev, Daniel Selsam, David Dohan, Francis Song, Hunter Lightman, Ignasi Clavera, Jakub Pachocki, Jerry Tworek, Lorenz Kuhn, Lukasz Kaiser, Mark Chen, Max Schwarzer, Mostafa Rohaninejad, Nat McAleese, o3 contributors, Oleg M\"urk, Rhythm Garg, Rui Shu, Szymon Sidor, Vineet Kosaraju, Wenda Zhou
Abstract: We show that reinforcement learning applied to large language models (LLMs) significantly boosts performance on complex coding and reasoning tasks. Additionally, we compare two general-purpose reasoning models - OpenAI o1 and an early checkpoint of o3 - with a domain-specific system, o1-ioi, which uses hand-engineered inference strategies designed for competing in the 2024 International Olympiad in Informatics (IOI). We competed live at IOI 2024 with o1-ioi and, using hand-crafted test-time strategies, placed in the 49th percentile. Under relaxed competition constraints, o1-ioi achieved a gold medal. However, when evaluating later models such as o3, we find that o3 achieves gold without hand-crafted domain-specific strategies or relaxed constraints. Our findings show that although specialized pipelines such as o1-ioi yield solid improvements, the scaled-up, general-purpose o3 model surpasses those results without relying on hand-crafted inference heuristics. Notably, o3 achieves a gold medal at the 2024 IOI and obtains a Codeforces rating on par with elite human competitors. Overall, these results indicate that scaling general-purpose reinforcement learning, rather than relying on domain-specific techniques, offers a robust path toward state-of-the-art AI in reasoning domains, such as competitive programming.
Authors: Ruiyi Fang, Bingheng Li, Zhao Kang, Qiuhao Zeng, Ruizhi Pu, Nima Hosseini Dashtbayaz, Boyu Wang, Charles Ling
Abstract: Graph Domain Adaptation (GDA) addresses a pressing challenge in cross-network learning, particularly pertinent due to the absence of labeled data in real-world graph datasets. Recent studies attempted to learn domain invariant representations by eliminating structural shifts between graphs. In this work, we show that existing methodologies have overlooked the significance of the graph node attribute, a pivotal factor for graph domain alignment. Specifically, we first reveal the impact of node attributes for GDA by theoretically proving that in addition to the graph structural divergence between the domains, the node attribute discrepancy also plays a critical role in GDA. Moreover, we also empirically show that the attribute shift is more substantial than the topology shift, which further underscores the importance of node attribute alignment in GDA. Inspired by this finding, a novel cross-channel module is developed to fuse and align both views between the source and target graphs for GDA. Experimental results on a variety of benchmarks verify the effectiveness of our method.
Authors: Muhammad Umair Haider, Hammad Rizwan, Hassan Sajjad, Peizhong Ju, A. B. Siddique
Abstract: Interpreting and controlling the internal mechanisms of large language models (LLMs) is crucial for improving their trustworthiness and utility. Recent efforts have primarily focused on identifying and manipulating neurons by establishing discrete mappings between neurons and semantic concepts. However, such mappings struggle to handle the inherent polysemanticity in LLMs, where individual neurons encode multiple, distinct concepts. This makes precise control challenging and complicates downstream interventions. Through an in-depth analysis of both encoder and decoder-based LLMs across multiple text classification datasets, we uncover that while individual neurons encode multiple concepts, their activation magnitudes vary across concepts in distinct, Gaussian-like patterns. Building on this insight, we introduce NeuronLens, a novel range-based interpretation and manipulation framework that provides a finer view of neuron activation distributions to localize concept attribution within a neuron. Extensive empirical evaluations demonstrate that NeuronLens significantly reduces unintended interference, while maintaining precise control for manipulation of targeted concepts, outperforming existing methods.
Authors: Avihay Chriqui, Inbal Yahav, Dov Teeni, Ahmed Abbasi
Abstract: Attention, or prioritization of certain information items over others, is a critical element of any learning process, for both humans and machines. Given that humans continue to outperform machines in certain learning tasks, it seems plausible that machine performance could be enriched by aligning machine attention with human attention mechanisms -- yet research on this topic is sparse and has achieved only limited success. This paper proposes a new approach to address this gap, called Human-Machine Attention Learning (HuMAL). This approach involves reliance on data annotated by humans to reflect their self-perceived attention during specific tasks. We evaluate several alternative strategies for integrating such human attention data into machine learning (ML) algorithms, using a sentiment analysis task (review data from Yelp) and a personality-type classification task (data from myPersonality). The best-performing HuMAL strategy significantly enhances the task performance of fine-tuned transformer models (BERT, as well as GPT-2 and XLNET), and the benefit is particularly pronounced under challenging conditions of imbalanced or sparse labeled data. This research contributes to a deeper understanding of strategies for integrating human attention into ML models and highlights the potential of leveraging human cognition to augment ML in real-world applications.
Authors: Shuting Wang, Haihong Tang, Zhicheng Dou, Chenyan Xiong
Abstract: The emergence of diffusion models (DMs) has significantly improved the quality of text-to-video generation models (VGMs). However, current VGM optimization primarily emphasizes the global quality of videos, overlooking localized errors, which leads to suboptimal generation capabilities. To address this issue, we propose a post-training strategy for VGMs, HALO, which explicitly incorporates local feedback from a patch reward model, providing detailed and comprehensive training signals with the video reward model for advanced VGM optimization. To develop an effective patch reward model, we distill GPT-4o to continuously train our video reward model, which enhances training efficiency and ensures consistency between video and patch reward distributions. Furthermore, to harmoniously integrate patch rewards into VGM optimization, we introduce a granular DPO (Gran-DPO) algorithm for DMs, allowing collaborative use of both patch and video rewards during the optimization process. Experimental results indicate that our patch reward model aligns well with human annotations and HALO substantially outperforms the baselines across two evaluation methods. Further experiments quantitatively prove the existence of patch defects, and our proposed method could effectively alleviate this issue.
Authors: Yang Li
Abstract: Despite their remarkable capabilities, large language models often struggle with tasks requiring complex reasoning and planning. While existing approaches like Chain-of-Thought prompting and tree search techniques show promise, they are limited by their reliance on predefined heuristics and computationally expensive exploration strategies. We propose Policy-Guided Tree Search (PGTS), a framework that combines reinforcement learning with structured tree exploration to efficiently navigate reasoning paths. Our key innovation is a learned policy that dynamically decides between expanding, branching, backtracking, or terminating exploration, eliminating the need for manual heuristics or exhaustive search. Experiments across mathematical reasoning, logical deduction, and planning benchmarks demonstrate that PGTS achieves superior reasoning performance while significantly reducing computational costs compared to existing methods. These results establish PGTS as a scalable and effective solution for tackling complex reasoning tasks with LLMs.
Authors: Chen Jin, Ryutaro Tanno, Amrutha Saseendran, Tom Diethe, Philip Teare
Abstract: We introduce Lavender, a simple supervised fine-tuning (SFT) method that boosts the performance of advanced vision-language models (VLMs) by leveraging state-of-the-art image generation models such as Stable Diffusion. Specifically, Lavender aligns the text-vision attention in the VLM transformer with the equivalent used by Stable Diffusion during SFT, instead of adapting separate encoders. This alignment enriches the model's visual understanding and significantly boosts performance across in- and out-of-distribution tasks. Lavender requires just 0.13 million training examples, 2.5% of typical large-scale SFT datasets, and fine-tunes on standard hardware (8 GPUs) in a single day. It consistently improves state-of-the-art open-source multimodal LLMs (e.g., Llama-3.2-11B, MiniCPM-Llama3-v2.5), achieving up to 30% gains and a 68% boost on challenging out-of-distribution medical QA tasks. By efficiently transferring the visual expertise of image generators with minimal supervision, Lavender offers a scalable solution for more accurate vision-language systems. All code, training data, and models will be shared at https://astrazeneca.github.io/vlm/.
Authors: Sterling G. Baird, Andrew R. Falkowski, Taylor D. Sparks
Abstract: Bayesian optimization (BO) has emerged as a powerful tool for guiding experimental design and decision- making in various scientific fields, including materials science, chemistry, and biology. However, despite its growing popularity, the complexity of existing BO libraries and the steep learning curve associated with them can deter researchers who are not well-versed in machine learning or programming. To address this barrier, we introduce Honegumi, a user-friendly, interactive tool designed to simplify the process of creating advanced Bayesian optimization scripts. Honegumi offers a dynamic selection grid that allows users to configure key parameters of their optimization tasks, generating ready-to-use, unit-tested Python scripts tailored to their specific needs. Accompanying the interface is a comprehensive suite of tutorials that provide both conceptual and practical guidance, bridging the gap between theoretical understanding and practical implementation. Built on top of the Ax platform, Honegumi leverages the power of existing state-of-the-art libraries while restructuring the user experience to make advanced BO techniques more accessible to experimental researchers. By lowering the barrier to entry and providing educational resources, Honegumi aims to accelerate the adoption of advanced Bayesian optimization methods across various domains.
Authors: Zhengyuan Shi, Chengyu Ma, Ziyang Zheng, Lingfeng Zhou, Hongyang Pan, Wentao Jiang, Fan Yang, Xiaoyan Yang, Zhufei Chu, Qiang Xu
Abstract: Representation learning for post-mapping (PM) netlists is a critical challenge in Electronic Design Automation (EDA), driven by the diverse and complex nature of modern circuit designs. Existing approaches focus on intermediate representations like And-Inverter Graphs (AIGs), limiting their applicability to post-synthesis stages. We introduce DeepCell, a multiview representation learning framework that integrates structural and functional insights from both PM netlists and AIGs to learn rich, generalizable embeddings. At its core, DeepCell employs the novel Mask Circuit Modeling (MCM) mechanism, which refines PM netlist representations in a self-supervised manner using pretrained AIG encoders. DeepCell sets a new benchmark in PM netlist representation, outperforming existing methods in predictive accuracy and reconstruction fidelity. To validate its efficacy, we apply DeepCell to functional Engineering Change Orders (ECO), achieving significant reductions in patch generation costs and runtime while improving patch quality.
Authors: Jingyun Wang, Cilin Yan, Guoliang Kang
Abstract: Recent works modify CLIP to perform open-vocabulary semantic segmentation in a training-free manner (TF-OVSS). In CLIP, patch-wise image representations mainly encode the homogeneous image-level properties and thus are not discriminative enough, hindering its application to the dense prediction task. Previous works make image features more distinct across patches, through making each patch mainly attend to itself or the neighboring patches within a narrow local window. However, with their modifications, the ability of CLIP to aggregate global context information, which is known to be useful for distinguishing confusing categories, is largely weakened. In this paper, we propose a new method named GCLIP, which mines the beneficial global knowledge of CLIP to facilitate the TF-OVSS task. Firstly, we aim to equip the last-block attention with image-level properties while not introducing homogeneous attention patterns across patches. In GCLIP, we merge the attention from the global token emerging blocks with the Query-Query attention to realize this goal. Secondly, we aim to make the Value embeddings of the last-block attention module more distinct and semantically correlated. To realize this, we design a novel channel suppression strategy. As the representation of each patch is finally determined by the attention weights and the Value embeddings, our method can generate more discriminative patch-level image features while absorbing global context information. Extensive experiments on five standard benchmarks demonstrate that our method consistently outperforms previous state-of-the-arts.
Authors: Yao Wei, Matteo Toso, Pietro Morerio, Michael Ying Yang, Alessio Del Bue
Abstract: This paper presents a novel generative approach that outputs 3D indoor environments solely from a textual description of the scene. Current methods often treat scene synthesis as a mere layout prediction task, leading to rooms with overlapping objects or overly structured scenes, with limited consideration of the practical usability of the generated environment. Instead, our approach is based on a simple, but effective principle: we condition scene synthesis to generate rooms that are usable by humans. This principle is implemented by synthesizing 3D humans that interact with the objects composing the scene. If this human-centric scene generation is viable, the room layout is functional and it leads to a more coherent 3D structure. To this end, we propose a novel method for functional 3D scene synthesis, which consists of reasoning, 3D assembling and optimization. We regard text guided 3D synthesis as a reasoning process by generating a scene graph via a graph diffusion network. Considering object functional co-occurrence, a new strategy is designed to better accommodate human-object interaction and avoidance, achieving human-aware 3D scene optimization. We conduct both qualitative and quantitative experiments to validate the effectiveness of our method in generating coherent 3D scene synthesis results.
Authors: Zhekai Du, Yinjie Min, Jingjing Li, Ke Lu, Changliang Zou, Liuhua Peng, Tingjin Chu, Mingming Gong
Abstract: Low-rank adaptation (LoRA) has become a prevalent method for adapting pre-trained large language models to downstream tasks. However, the simple low-rank decomposition form may constrain the hypothesis space. To address this limitation, we introduce Location-aware Cosine Adaptation (LoCA), a novel frequency-domain parameter-efficient fine-tuning method based on inverse Discrete Cosine Transform (iDCT) with selective locations of learnable components. We begin with a comprehensive theoretical comparison between frequency-domain and low-rank decompositions for fine-tuning pre-trained large models. Our analysis reveals that frequency-domain approximation with carefully selected frequency components can surpass the expressivity of traditional low-rank-based methods. Furthermore, we demonstrate that iDCT offers a more efficient implementation compared to inverse Discrete Fourier Transform (iDFT), allowing for better selection and tuning of frequency components while maintaining equivalent expressivity to the optimal iDFT-based adaptation. By employing finite-difference approximation to estimate gradients for discrete locations of learnable coefficients on the DCT spectrum, LoCA dynamically selects the most informative frequency components during training. Experiments on diverse language and vision fine-tuning tasks demonstrate that LoCA offers enhanced parameter efficiency while maintains computational feasibility comparable to low-rank-based methods.
Authors: Siyeol Jung, Taehwan Kim
Abstract: The listener head generation (LHG) task aims to generate natural nonverbal listener responses based on the speaker's multimodal cues. While prior work either rely on limited modalities (e.g. audio and facial information) or employ autoregressive approaches which have limitations such as accumulating prediction errors. To address these limitations, we propose DiffListener, a discrete diffusion based approach for non-autoregressive listener head generation. Our model takes the speaker's facial information, audio, and text as inputs, additionally incorporating facial differential information to represent the temporal dynamics of expressions and movements. With this explicit modeling of facial dynamics, DiffListener can generate coherent reaction sequences in a non-autoregressive manner. Through comprehensive experiments, DiffListener demonstrates state-of-the-art performance in both quantitative and qualitative evaluations. The user study shows that DiffListener generates natural context-aware listener reactions that are well synchronized with the speaker. The code and demo videos are available in https://siyeoljung.github.io/DiffListener
Authors: Xingye Chen, Wei Feng, Zhenbang Du, Weizhen Wang, Yanyin Chen, Haohan Wang, Linkai Liu, Yaoyu Li, Jinyuan Zhao, Yu Li, Zheng Zhang, Jingjing Lv, Junjie Shen, Zhangang Lin, Jingping Shao, Yuanjie Shao, Xinge You, Changxin Gao, Nong Sang
Abstract: In web data, advertising images are crucial for capturing user attention and improving advertising effectiveness. Most existing methods generate background for products primarily focus on the aesthetic quality, which may fail to achieve satisfactory online performance. To address this limitation, we explore the use of Multimodal Large Language Models (MLLMs) for generating advertising images by optimizing for Click-Through Rate (CTR) as the primary objective. Firstly, we build targeted pre-training tasks, and leverage a large-scale e-commerce multimodal dataset to equip MLLMs with initial capabilities for advertising image generation tasks. To further improve the CTR of generated images, we propose a novel reward model to fine-tune pre-trained MLLMs through Reinforcement Learning (RL), which can jointly utilize multimodal features and accurately reflect user click preferences. Meanwhile, a product-centric preference optimization strategy is developed to ensure that the generated background content aligns with the product characteristics after fine-tuning, enhancing the overall relevance and effectiveness of the advertising images. Extensive experiments have demonstrated that our method achieves state-of-the-art performance in both online and offline metrics. Our code and pre-trained models are publicly available at: https://github.com/Chenguoz/CAIG.
Authors: Simbarashe Aldrin Ngorima, Albert Helberg, Marelie H. Davel
Abstract: Vehicular communication systems face significant challenges due to high mobility and rapidly changing environments, which affect the channel over which the signals travel. To address these challenges, neural network (NN)-based channel estimation methods have been suggested. These methods are primarily trained on high signal-to-noise ratio (SNR) with the assumption that training a NN in less noisy conditions can result in good generalisation. This study examines the effectiveness of training NN-based channel estimators on mixed SNR datasets compared to training solely on high SNR datasets, as seen in several related works. Estimators evaluated in this work include an architecture that uses convolutional layers and self-attention mechanisms; a method that employs temporal convolutional networks and data pilot-aided estimation; two methods that combine classical methods with multilayer perceptrons; and the current state-of-the-art model that combines Long-Short-Term Memory networks with data pilot-aided and temporal averaging methods as post processing. Our results indicate that using only high SNR data for training is not always optimal, and the SNR range in the training dataset should be treated as a hyperparameter that can be adjusted for better performance. This is illustrated by the better performance of some models in low SNR conditions when trained on the mixed SNR dataset, as opposed to when trained exclusively on high SNR data.
Authors: Minxiao Chen, Haitao Yuan, Nan Jiang, Zhihan Zheng, Sai Wu, Ao Zhou, Shangguang Wang
Abstract: Online map matching is a fundamental problem in location-based services, aiming to incrementally match trajectory data step-by-step onto a road network. However, existing methods fail to meet the needs for efficiency, robustness, and accuracy required by large-scale online applications, making this task still a challenging problem. This paper introduces a novel framework that achieves high accuracy and efficient matching while ensuring robustness in handling diverse scenarios. To improve efficiency, we begin by modeling the online map matching problem as an Online Markov Decision Process (OMDP) based on its inherent characteristics. This approach helps efficiently merge historical and real-time data, reducing unnecessary calculations. Next, to enhance the model's robustness, we design a reinforcement learning method, enabling robust handling of real-time data from dynamically changing environments. In particular, we propose a novel model learning process and a comprehensive reward function, allowing the model to make reasonable current matches from a future-oriented perspective, and to continuously update and optimize during the decision-making process based on feedback. Lastly, to address the heterogeneity between trajectories and roads, we design distinct graph structures, facilitating efficient representation learning through graph and recurrent neural networks. To further align trajectory and road data, we introduce contrastive learning to decrease their distance in the latent space, thereby promoting effective integration of the two. Extensive evaluations on three real-world datasets confirm that our method significantly outperforms existing state-of-the-art solutions in terms of accuracy, efficiency and robustness.
Authors: Maximilian F. Theisen, Gabrie M. H. Meesters, Artur M. Schweidtmann
Abstract: Data-driven soft sensors help in process operations by providing real-time estimates of otherwise hard- to-measure process quantities, e.g., viscosities or product concentrations. Currently, soft sensors need to be developed individually per plant. Using transfer learning, machine learning-based soft sensors could be reused and fine-tuned across plants and applications. However, transferring data-driven soft sensor models is in practice often not possible, because the fixed input structure of standard soft sensor models prohibits transfer if, e.g., the sensor information is not identical in all plants. We propose a topology-aware graph neural network approach for transfer learning of soft sensor models across multiple plants. In our method, plants are modeled as graphs: Unit operations are nodes, streams are edges, and sensors are embedded as attributes. Our approach brings two advantages for transfer learning: First, we not only include sensor data but also crucial information on the plant topology. Second, the graph neural network algorithm is flexible with respect to its sensor inputs. This allows us to model data from different plants with different sensor networks. We test the transfer learning capabilities of our modeling approach on ammonia synthesis loops with different process topologies. We build a soft sensor predicting the ammonia concentration in the product. After training on data from one process, we successfully transfer our soft sensor model to a previously unseen process with a different topology. Our approach promises to extend the data-driven soft sensors to cases to leverage data from multiple plants.
Authors: Dongliang Zhou, Haijun Zhang, Kai Yang, Linlin Liu, Han Yan, Xiaofei Xu, Zhao Zhang, Shuicheng Yan
Abstract: The field of fashion compatibility learning has attracted great attention from both the academic and industrial communities in recent years. Many studies have been carried out for fashion compatibility prediction, collocated outfit recommendation, artificial intelligence (AI)-enabled compatible fashion design, and related topics. In particular, AI-enabled compatible fashion design can be used to synthesize compatible fashion items or outfits in order to improve the design experience for designers or the efficacy of recommendations for customers. However, previous generative models for collocated fashion synthesis have generally focused on the image-to-image translation between fashion items of upper and lower clothing. In this paper, we propose a novel outfit generation framework, i.e., OutfitGAN, with the aim of synthesizing a set of complementary items to compose an entire outfit, given one extant fashion item and reference masks of target synthesized items. OutfitGAN includes a semantic alignment module, which is responsible for characterizing the mapping correspondence between the existing fashion items and the synthesized ones, to improve the quality of the synthesized images, and a collocation classification module, which is used to improve the compatibility of a synthesized outfit. In order to evaluate the performance of our proposed models, we built a large-scale dataset consisting of 20,000 fashion outfits. Extensive experimental results on this dataset show that our OutfitGAN can synthesize photo-realistic outfits and outperform state-of-the-art methods in terms of similarity, authenticity and compatibility measurements.
Authors: Martin Wimpff, Bruno Aristimunha, Sylvain Chevallier, Bin Yang
Abstract: This study investigates continual fine-tuning strategies for deep learning in online longitudinal electroencephalography (EEG) motor imagery (MI) decoding within a causal setting involving a large user group and multiple sessions per participant. We are the first to explore such strategies across a large user group, as longitudinal adaptation is typically studied in the single-subject setting with a single adaptation strategy, which limits the ability to generalize findings. First, we examine the impact of different fine-tuning approaches on decoder performance and stability. Building on this, we integrate online test-time adaptation (OTTA) to adapt the model during deployment, complementing the effects of prior fine-tuning. Our findings demonstrate that fine-tuning that successively builds on prior subject-specific information improves both performance and stability, while OTTA effectively adapts the model to evolving data distributions across consecutive sessions, enabling calibration-free operation. These results offer valuable insights and recommendations for future research in longitudinal online MI decoding and highlight the importance of combining domain adaptation strategies for improving BCI performance in real-world applications. Clinical Relevance: Our investigation enables more stable and efficient long-term motor imagery decoding, which is critical for neurorehabilitation and assistive technologies.
Authors: Chaoran Pang, Shuangrong Liu, Shikun Tian, WenHao Yue, Xingshen Zhang, Lin Wang, Bo Yang
Abstract: In this paper, a Convolution-Based Converter (CBC) is proposed to develop a methodology for removing the strong or fixed priors in estimating the probability distribution of targets based on observations in the stochastic process. Traditional approaches, e.g., Markov-based and Gaussian process-based methods, typically leverage observations to estimate targets based on strong or fixed priors (such as Markov properties or Gaussian prior). However, the effectiveness of these methods depends on how well their prior assumptions align with the characteristics of the problem. When the assumed priors are not satisfied, these approaches may perform poorly or even become unusable. To overcome the above limitation, we introduce the Convolution-Based converter (CBC), which implicitly estimates the conditional probability distribution of targets without strong or fixed priors, and directly outputs the expected trajectory of the stochastic process that satisfies the constraints from observations. This approach reduces the dependence on priors, enhancing flexibility and adaptability in modeling stochastic processes when addressing different problems. Experimental results demonstrate that our method outperforms existing baselines across multiple metrics.
Authors: Daniel Cai, Randall Balestriero
Abstract: Implicit neural representations (INRs) exhibit growing promise in addressing Earth representation challenges, ranging from emissions monitoring to climate modeling. However, existing methods disproportionately prioritize global average performance, whereas practitioners require fine-grained insights to understand biases and variations in these models. To bridge this gap, we introduce FAIR-Earth: a first-of-its-kind dataset explicitly crafted to examine and challenge inequities in Earth representations. FAIR-Earth comprises various high-resolution Earth signals and uniquely aggregates extensive metadata along stratifications like landmass size and population density to assess the fairness of models. Evaluating state-of-the-art INRs across the various modalities of FAIR-Earth, we uncover striking performance disparities. Certain subgroups, especially those associated with high-frequency signals (e.g., islands, coastlines), are consistently poorly modeled by existing methods. In response, we propose spherical wavelet encodings, building on previous spatial encoding research. Leveraging the multi-resolution capabilities of wavelets, our encodings yield consistent performance over various scales and locations, offering more accurate and robust representations of the biased subgroups. These open-source contributions represent a crucial step towards the equitable assessment and deployment of Earth INRs.
Authors: Xu Zhang, Kaidi Xu, Ziqing Hu, Ren Wang
Abstract: Mixture of Experts (MoE) have shown remarkable success in leveraging specialized expert networks for complex machine learning tasks. However, their susceptibility to adversarial attacks presents a critical challenge for deployment in robust applications. This paper addresses the critical question of how to incorporate robustness into MoEs while maintaining high natural accuracy. We begin by analyzing the vulnerability of MoE components, finding that expert networks are notably more susceptible to adversarial attacks than the router. Based on this insight, we propose a targeted robust training technique that integrates a novel loss function to enhance the adversarial robustness of MoE, requiring only the robustification of one additional expert without compromising training or inference efficiency. Building on this, we introduce a dual-model strategy that linearly combines a standard MoE model with our robustified MoE model using a smoothing parameter. This approach allows for flexible control over the robustness-accuracy trade-off. We further provide theoretical foundations by deriving certified robustness bounds for both the single MoE and the dual-model. To push the boundaries of robustness and accuracy, we propose a novel joint training strategy JTDMoE for the dual-model. This joint training enhances both robustness and accuracy beyond what is achievable with separate models. Experimental results on CIFAR-10 and TinyImageNet datasets using ResNet18 and Vision Transformer (ViT) architectures demonstrate the effectiveness of our proposed methods.
Authors: Toby Simonds
Abstract: We present Entropy Adaptive Decoding (EAD), a novel approach for efficient language model inference that dynamically switches between different-sized models based on prediction uncertainty. By monitoring rolling entropy in model logit distributions, our method identifies text regions where a smaller model suffices and switches to a larger model only when prediction uncertainty exceeds a threshold. Unlike speculative decoding approaches that maintain perfect output fidelity through verification, EAD accepts controlled output divergence in exchange for computational efficiency. Our experiments on the MATH benchmark demonstrate remarkable efficiency gains across different model families. Using the LLaMA family, we maintain 96.7\% of the 11B model's performance (50.4\% vs 52.1\%) while using it for only 43\% of tokens, decreasing computational cost by 41.5\%. These gains become more pronounced with larger size differentials in the Qwen family, where we achieve 92.9\% of the 14B model's performance (74.3\% vs 80.0\%) while using it for just 25\% of tokens, decreasing computational cost by 67\%. The consistency of these results across model pairs suggests that language model computation can be significantly optimized by selectively deploying model capacity based on local generation complexity. Our findings indicate that current approaches to model inference may be unnecessarily conservative in their pursuit of perfect output fidelity, and that accepting minor performance trade-offs can enable dramatic reductions in computational costs.
Authors: Hamid Eghbalzadeh, Yang Wang, Rui Li, Yuji Mo, Qin Ding, Jiaxiang Fu, Liang Dai, Shuo Gu, Nima Noorshams, Sem Park, Bo Long, Xue Feng
Abstract: Industrial ads ranking systems conventionally rely on labeled impression data, which leads to challenges such as overfitting, slower incremental gain from model scaling, and biases due to discrepancies between training and serving data. To overcome these issues, we propose a Unified framework for Knowledge-Distillation and Semi-supervised Learning (UKDSL) for ads ranking, empowering the training of models on a significantly larger and more diverse datasets, thereby reducing overfitting and mitigating training-serving data discrepancies. We provide detailed formal analysis and numerical simulations on the inherent miscalibration and prediction bias of multi-stage ranking systems, and show empirical evidence of the proposed framework's capability to mitigate those. Compared to prior work, UKDSL can enable models to learn from a much larger set of unlabeled data, hence, improving the performance while being computationally efficient. Finally, we report the successful deployment of UKDSL in an industrial setting across various ranking models, serving users at multi-billion scale, across various surfaces, geological locations, clients, and optimize for various events, which to the best of our knowledge is the first of its kind in terms of the scale and efficiency at which it operates.
Authors: Ziping Xu, Hinal Jajal, Sung Won Choi, Inbal Nahum-Shani, Guy Shani, Alexandra M. Psihogios, Pei-Yao Hung, Susan Murphy
Abstract: Medication adherence is critical for the recovery of adolescents and young adults (AYAs) who have undergone hematopoietic cell transplantation (HCT). However, maintaining adherence is challenging for AYAs after hospital discharge, who experience both individual (e.g. physical and emotional symptoms) and interpersonal barriers (e.g., relational difficulties with their care partner, who is often involved in medication management). To optimize the effectiveness of a three-component digital intervention targeting both members of the dyad as well as their relationship, we propose a novel Multi-Agent Reinforcement Learning (MARL) approach to personalize the delivery of interventions. By incorporating the domain knowledge, the MARL framework, where each agent is responsible for the delivery of one intervention component, allows for faster learning compared with a flattened agent. Evaluation using a dyadic simulator environment, based on real clinical data, shows a significant improvement in medication adherence (approximately 3%) compared to purely random intervention delivery. The effectiveness of this approach will be further evaluated in an upcoming trial.
Authors: Jaewan Lee, Changyoung Park, Hongjun Yang, Sungbin Lim, Sehui Han
Abstract: Recent advancements in AI have revolutionized property prediction in materials science and accelerating material discovery. Graph neural networks (GNNs) stand out due to their ability to represent crystal structures as graphs, effectively capturing local interactions and delivering superior predictions. However, these methods often lose critical global information, such as crystal systems and repetitive unit connectivity. To address this, we propose CAST, a cross-attention-based multimodal fusion model that integrates graph and text modalities to preserve essential material information. CAST combines node- and token-level features using cross-attention mechanisms, surpassing previous approaches reliant on material-level embeddings like graph mean-pooling or [CLS] tokens. A masked node prediction pretraining strategy further enhances atomic-level information integration. Our method achieved up to 22.9\% improvement in property prediction across four crystal properties including band gap compared to methods like CrysMMNet and MultiMat. Pretraining was key to aligning node and text embeddings, with attention maps confirming its effectiveness in capturing relationships between nodes and tokens. This study highlights the potential of multimodal learning in materials science, paving the way for more robust predictive models that incorporate both local and global information.
Authors: Sangam Khanal, Shilaj Baral, Joongoo Jeon
Abstract: CFD acceleration for virtual nuclear reactors or digital twin technology is a primary goal in the nuclear industry. This study compares advanced convolutional neural network (CNN) architectures for accelerating unsteady computational fluid dynamics (CFD) simulations using small datasets based on a challenging natural convection flow dataset. The advanced architectures such as autoencoders, UNet, and ConvLSTM-UNet, were evaluated under identical conditions to determine their predictive accuracy and robustness in autoregressive time-series predictions. ConvLSTM-UNet consistently outperformed other models, particularly in difference value calculation, achieving lower maximum errors and stable residuals. However, error accumulation remains a challenge, limiting reliable predictions to approximately 10 timesteps. This highlights the need for enhanced strategies to improve long-term prediction stability. The novelty of this work lies in its fair comparison of state-of-the-art CNN models within the RePIT framework, demonstrating their potential for accelerating CFD simulations while identifying limitations under small data conditions. Future research will focus on exploring alternative models, such as graph neural networks and implicit neural representations. These efforts aim to develop a robust hybrid approach for long-term unsteady CFD acceleration, contributing to practical applications in virtual nuclear reactor.
Authors: Zixiao Wang, Jieya Zhou, Su Zheng, Shuo Yin, Kaichao Liang, Shoubo Hu, Xiao Chen, Bei Yu
Abstract: Recent decades have witnessed remarkable advancements in artificial intelligence (AI), including large language models (LLMs), image and video generative models, and embodied AI systems. These advancements have led to an explosive increase in the demand for computational power, challenging the limits of Moore's Law. Optical lithography, a critical technology in semiconductor manufacturing, faces significant challenges due to its high costs. To address this, various lithography simulators have been developed. However, many of these simulators are limited by their inadequate photoresist modeling capabilities. This paper presents TorchResist, an open-source, differentiable photoresist simulator.TorchResist employs an analytical approach to model the photoresist process, functioning as a white-box system with at most twenty interpretable parameters. Leveraging modern differentiable programming techniques and parallel computing on GPUs, TorchResist enables seamless co-optimization with other tools across multiple related tasks. Our experimental results demonstrate that TorchResist achieves superior accuracy and efficiency compared to existing solutions. The source code is publicly available.
Authors: Yuqiao Wen, Yanshuai Cao, Lili Mou
Abstract: Large language models have been increasing in size due to their success in a wide range of applications. This calls for a pressing need to reduce memory usage to make them more accessible. Post-training quantization is a popular technique which uses fewer bits (e.g., 4--8 bits) to represent the model without retraining it. However, it remains a challenging task to perform quantization in an ultra-low-bit setup (e.g., 2 bits). In this paper, we propose InvarExplore, a unified framework that systematically explores different model invariance at the same time, allowing us to take advantage of the synergy between each type of invariance. Importantly, InvarExplore features a discrete search algorithm that enables us to explore permutation invariance, which is under-studied as it cannot be optimized with gradient-based methods. Results show that InvarExplore is compatible with existing state-of-the-art methods, achieving an add-on performance improvement over strong competing methods.
Authors: Zhicong Wang, Zicheng Ma, Ziqiang Cao, Changlong Zhou, Jun Zhang, Yiqin Gao
Abstract: Proteins play a pivotal role in living organisms, yet understanding their functions presents significant challenges, including the limited flexibility of classification-based methods, the inability to effectively leverage spatial structural information, and the lack of systematic evaluation metrics for protein Q&A systems. To address these limitations, we propose Prot2Chat, a novel framework that integrates multimodal protein representations with natural language through a unified module, enabling large language model (LLM)-driven answer generation. Our model incorporates a modified ProteinMPNN encoder, which encodes protein sequence and structural information in a unified manner, a protein-text adapter with cross-attention mechanisms, and a LLaMA3 decoder. To optimize training efficiency, we freeze the encoder and employ LoRA techniques for the decoder. We conducted experiments on two datasets, both automated metrics and expert evaluations demonstrate the superior performance of our model. Furthermore, zero-shot prediction results highlight its strong generalization capabilities. This framework offers a promising solution for bridging protein domain knowledge with natural language understanding, paving the way for transformative advancements in protein-related research.
Authors: Yu Cheng, Zhen Xu, Yuan Chen, Yuhan Wang, Zhenghao Lin, Jinsong Liu
Abstract: This study proposes a deep learning model based on the combination of convolutional neural network (CNN) and bidirectional long short-term memory network (BiLSTM) for discriminant analysis of financial systemic risk. The model first uses CNN to extract local patterns of multidimensional features of financial markets, and then models the bidirectional dependency of time series through BiLSTM, to comprehensively characterize the changing laws of systemic risk in spatial features and temporal dynamics. The experiment is based on real financial data sets. The results show that the model is significantly superior to traditional single models (such as BiLSTM, CNN, Transformer, and TCN) in terms of accuracy, recall, and F1 score. The F1-score reaches 0.88, showing extremely high discriminant ability. This shows that the joint strategy of combining CNN and BiLSTM can not only fully capture the complex patterns of market data but also effectively deal with the long-term dependency problem in time series data. In addition, this study also explores the robustness of the model in dealing with data noise and processing high-dimensional data, providing strong support for intelligent financial risk management. In the future, the research will further optimize the model structure, introduce methods such as reinforcement learning and multimodal data analysis, and improve the efficiency and generalization ability of the model to cope with a more complex financial environment.
Authors: Siqi Shen, Yu Liu, Daniel Biggs, Omar Hafez, Jiandong Yu, Wentao Zhang, Bin Cui, Jiulong Shan
Abstract: In recent years, Graph Neural Network (GNN) based models have shown promising results in simulating physics of complex systems. However, training dedicated graph network based physics simulators can be costly, as most models are confined to fully supervised training, which requires extensive data generated from traditional physics simulators. To date, how transfer learning could improve the model performance and training efficiency has remained unexplored. In this work, we introduce a pre-training and transfer learning paradigm for graph network simulators. We propose the scalable graph U-net (SGUNET). Incorporating an innovative depth-first search (DFS) pooling, the SGUNET is adaptable to different mesh sizes and resolutions for various simulation tasks. To enable the transfer learning between differently configured SGUNETs, we propose a set of mapping functions to align the parameters between the pre-trained model and the target model. An extra normalization term is also added into the loss to constrain the difference between the pre-trained weights and target model weights for better generalization performance. To pre-train our physics simulator we created a dataset which includes 20,000 physical simulations of randomly selected 3D shapes from the open source A Big CAD (ABC) dataset. We show that our proposed transfer learning methods allow the model to perform even better when fine-tuned with small amounts of training data than when it is trained from scratch with full extensive dataset. On the 2D Deformable Plate benchmark dataset, our pre-trained model fine-tuned on 1/16 of the training data achieved an 11.05\% improvement in position RMSE compared to the model trained from scratch.
Authors: Muhammed \"Oz, Nicholas Kiefer, Charlotte Debus, Jasmin H\"orter, Achim Streit, Markus G\"otz
Abstract: Ensemble learning is a widespread technique to improve the prediction performance of neural networks. However, it comes at the price of increased memory and inference time. In this work we propose a novel model fusion technique called \emph{Neuron Transplantation (NT)} in which we fuse an ensemble of models by transplanting important neurons from all ensemble members into the vacant space obtained by pruning insignificant neurons. An initial loss in performance post-transplantation can be quickly recovered via fine-tuning, consistently outperforming individual ensemble members of the same model capacity and architecture. Furthermore, NT enables all the ensemble members to be jointly pruned and jointly trained in a combined model. Comparing it to alignment-based averaging (like Optimal-Transport-fusion), it requires less fine-tuning than the corresponding OT-fused model, the fusion itself is faster and requires less memory, while the resulting model performance is comparable or better. The code is available under the following link: https://github.com/masterbaer/neuron-transplantation.
Authors: Lin Zhang, Wenshuo Dong, Zhuoran Zhang, Shu Yang, Lijie Hu, Ninghao Liu, Pan Zhou, Di Wang
Abstract: Understanding the internal mechanisms of transformer-based language models remains challenging. Mechanistic interpretability based on circuit discovery aims to reverse engineer neural networks by analyzing their internal processes at the level of computational subgraphs. In this paper, we revisit existing gradient-based circuit identification methods and find that their performance is either affected by the zero-gradient problem or saturation effects, where edge attribution scores become insensitive to input changes, resulting in noisy and unreliable attribution evaluations for circuit components. To address the saturation effect, we propose Edge Attribution Patching with GradPath (EAP-GP), EAP-GP introduces an integration path, starting from the input and adaptively following the direction of the difference between the gradients of corrupted and clean inputs to avoid the saturated region. This approach enhances attribution reliability and improves the faithfulness of circuit identification. We evaluate EAP-GP on 6 datasets using GPT-2 Small, GPT-2 Medium, and GPT-2 XL. Experimental results demonstrate that EAP-GP outperforms existing methods in circuit faithfulness, achieving improvements up to 17.7%. Comparisons with manually annotated ground-truth circuits demonstrate that EAP-GP achieves precision and recall comparable to or better than previous approaches, highlighting its effectiveness in identifying accurate circuits.
Authors: Aidan Furlong, Xingang Zhao, Bob Salko, Xu Wu
Abstract: Over the past decade, the investigation of machine learning (ML) within the field of nuclear engineering has grown significantly. With many approaches reaching maturity, the next phase of investigation will determine the feasibility and usefulness of ML model implementation in a production setting. Several of the codes used for reactor design and assessment are primarily written in the Fortran language, which is not immediately compatible with TensorFlow-trained ML models. This study presents a framework for implementing deep neural networks (DNNs) and Bayesian neural networks (BNNs) in Fortran, allowing for native execution without TensorFlow's C API, Python runtime, or ONNX conversion. Designed for ease of use and computational efficiency, the framework can be implemented in any Fortran code, supporting iterative solvers and UQ via ensembles or BNNs. Verification was performed using a two-input, one-output test case composed of a noisy sinusoid to compare Fortran-based predictions to those from TensorFlow. The DNN predictions showed negligible differences and achieved a 19.6x speedup, whereas the BNN predictions exhibited minor disagreement, plausibly due to differences in random number generation. An 8.0x speedup was noted for BNN inference. The approach was then further verified on a nuclear-relevant problem predicting critical heat flux (CHF), which demonstrated similar behavior along with significant computational gains. Discussion regarding the framework's successful integration into the CTF thermal-hydraulics code is also included, outlining its practical usefulness. Overall, this framework was shown to be effective at implementing both DNN and BNN model inference within Fortran, allowing for the continued study of ML-based methods in real-world nuclear applications.
Authors: Hailong Jiang, Jianfeng Zhu, Yao Wan, Bo Fang, Hongyu Zhang, Ruoming Jin, Qiang Guan
Abstract: Intermediate Representations (IRs) are essential in compiler design and program analysis, yet their comprehension by Large Language Models (LLMs) remains underexplored. This paper presents a pioneering empirical study to investigate the capabilities of LLMs, including GPT-4, GPT-3, Gemma 2, LLaMA 3.1, and Code Llama, in understanding IRs. We analyze their performance across four tasks: Control Flow Graph (CFG) reconstruction, decompilation, code summarization, and execution reasoning. Our results indicate that while LLMs demonstrate competence in parsing IR syntax and recognizing high-level structures, they struggle with control flow reasoning, execution semantics, and loop handling. Specifically, they often misinterpret branching instructions, omit critical IR operations, and rely on heuristic-based reasoning, leading to errors in CFG reconstruction, IR decompilation, and execution reasoning. The study underscores the necessity for IR-specific enhancements in LLMs, recommending fine-tuning on structured IR datasets and integration of explicit control flow models to augment their comprehension and handling of IR-related tasks.
Authors: Sean McLeish, John Kirchenbauer, David Yu Miller, Siddharth Singh, Abhinav Bhatele, Micah Goldblum, Ashwinee Panda, Tom Goldstein
Abstract: Scaling laws are typically fit using a family of models with a narrow range of frozen hyper-parameter choices. In this work we study scaling laws using a wide range of architecture and hyper-parameter choices, and highlight their impact on resulting prescriptions. As a primary artifact of our research, we release the Gemstones: the most comprehensive open-source scaling law dataset to date, consisting of over 4000 checkpoints from transformers with up to 2 billion parameters; these models have been trained with different learning rates, cooldown schedules, and architectural shapes. Our checkpoints enable more complex studies of scaling, such as a law that predicts language modeling performance as a function of model width and depth. By examining the various facets of our model suite, we find that the prescriptions of scaling laws can be highly sensitive to the experimental design process and the specific model checkpoints used during fitting. Code: https://github.com/mcleish7/gemstone-scaling-laws
Authors: Alekh Agarwal, Christoph Dann, Teodor V. Marinov
Abstract: Offline algorithms for Reinforcement Learning from Human Preferences (RLHF), which use only a fixed dataset of sampled responses given an input, and preference feedback among these responses, have gained increasing prominence in the literature on aligning language models. In this paper, we study how the different design choices made in methods such as DPO, IPO, SLiC and many variants influence the quality of the learned policy, from a theoretical perspective. Our treatment yields insights into the choices of loss function, the policy which is used to normalize log-likelihoods, and also the role of the data sampling policy. Notably, our results do not rely on the standard reparameterization-style arguments used to motivate some of the algorithms in this family, which allows us to give a unified treatment to a broad class of methods. We also conduct a small empirical study to verify some of the theoretical findings on a standard summarization benchmark.
Authors: Yun Gong, Zebang Shen, Niao He
Abstract: Potential functions in highly pertinent applications, such as deep learning in over-parameterized regime, are empirically observed to admit non-isolated minima. To understand the convergence behavior of stochastic dynamics in such landscapes, we propose to study the class of \logPLmeasure\ measures $\mu_\epsilon \propto \exp(-V/\epsilon)$, where the potential $V$ satisfies a local Polyak-{\L}ojasiewicz (P\L) inequality, and its set of local minima is provably \emph{connected}. Notably, potentials in this class can exhibit local maxima and we characterize its optimal set S to be a compact $\mathcal{C}^2$ \emph{embedding submanifold} of $\mathbb{R}^d$ without boundary. The \emph{non-contractibility} of S distinguishes our function class from the classical convex setting topologically. Moreover, the embedding structure induces a naturally defined Laplacian-Beltrami operator on S, and we show that its first non-trivial eigenvalue provides an \emph{$\epsilon$-independent} lower bound for the \Poincare\ constant in the \Poincare\ inequality of $\mu_\epsilon$. As a direct consequence, Langevin dynamics with such non-convex potential $V$ and diffusion coefficient $\epsilon$ converges to its equilibrium $\mu_\epsilon$ at a rate of $\tilde{\mathcal{O}}(1/\epsilon)$, provided $\epsilon$ is sufficiently small. Here $\tilde{\mathcal{O}}$ hides logarithmic terms.
Authors: Ensela Mema, Ting Wang, Jaroslaw Knap
Abstract: This paper presents a novel approach that combines the Deep Ritz Method (DRM) with Fourier feature mapping to solve minimization problems comprised of multi-well, non-convex energy potentials. These problems present computational challenges as they lack a global minimum. Through an investigation of three benchmark problems in both 1D and 2D, we observe that DRM suffers from spectral bias pathology, limiting its ability to learn solutions with high frequencies. To overcome this limitation, we modify the method by introducing Fourier feature mapping. This modification involves applying a Fourier mapping to the input layer before it passes through the hidden and output layers. Our results demonstrate that Fourier feature mapping enables DRM to generate high-frequency, multiscale solutions for the benchmark problems in both 1D and 2D, offering a promising advancement in tackling complex non-convex energy minimization problems.
Authors: Tanay Panat, Rohitash Chandra
Abstract: The drastic changes in the global economy, geopolitical conditions, and disruptions such as the COVID-19 pandemic have impacted the cost of living and quality of life. It is important to understand the long-term nature of the cost of living and quality of life in major economies. A transparent and comprehensive living index must include multiple dimensions of living conditions. In this study, we present an approach to quantifying the quality of life through the Global Ease of Living Index that combines various socio-economic and infrastructural factors into a single composite score. Our index utilises economic indicators that define living standards, which could help in targeted interventions to improve specific areas. We present a machine learning framework for addressing the problem of missing data for some of the economic indicators for specific countries. We then curate and update the data and use a dimensionality reduction approach (principal component analysis) to create the Ease of Living Index for major economies since 1970. Our work significantly adds to the literature by offering a practical tool for policymakers to identify areas needing improvement, such as healthcare systems, employment opportunities, and public safety. Our approach with open data and code can be easily reproduced and applied to various contexts. This transparency and accessibility make our work a valuable resource for ongoing research and policy development in quality-of-life assessment.
Authors: Zelei Cheng, Jiahao Yu, Xinyu Xing
Abstract: Deep Reinforcement Learning (DRL) has achieved remarkable success in sequential decision-making tasks across diverse domains, yet its reliance on black-box neural architectures hinders interpretability, trust, and deployment in high-stakes applications. Explainable Deep Reinforcement Learning (XRL) addresses these challenges by enhancing transparency through feature-level, state-level, dataset-level, and model-level explanation techniques. This survey provides a comprehensive review of XRL methods, evaluates their qualitative and quantitative assessment frameworks, and explores their role in policy refinement, adversarial robustness, and security. Additionally, we examine the integration of reinforcement learning with Large Language Models (LLMs), particularly through Reinforcement Learning from Human Feedback (RLHF), which optimizes AI alignment with human preferences. We conclude by highlighting open research challenges and future directions to advance the development of interpretable, reliable, and accountable DRL systems.
Authors: Chengkai Han, Jingyuan Wang, Yongyao Wang, Xie Yu, Hao Lin, Chao Li, Junjie Wu
Abstract: Effective urban traffic management is vital for sustainable city development, relying on intelligent systems with machine learning tasks such as traffic flow prediction and travel time estimation. Traditional approaches usually focus on static road network and trajectory representation learning, and overlook the dynamic nature of traffic states and trajectories, which is crucial for downstream tasks. To address this gap, we propose TRACK, a novel framework to bridge traffic state and trajectory data for dynamic road network and trajectory representation learning. TRACK leverages graph attention networks (GAT) to encode static and spatial road segment features, and introduces a transformer-based model for trajectory representation learning. By incorporating transition probabilities from trajectory data into GAT attention weights, TRACK captures dynamic spatial features of road segments. Meanwhile, TRACK designs a traffic transformer encoder to capture the spatial-temporal dynamics of road segments from traffic state data. To further enhance dynamic representations, TRACK proposes a co-attentional transformer encoder and a trajectory-traffic state matching task. Extensive experiments on real-life urban traffic datasets demonstrate the superiority of TRACK over state-of-the-art baselines. Case studies confirm TRACK's ability to capture spatial-temporal dynamics effectively.
Authors: Seo Jun Pyo
Abstract: The study of food pairing has evolved beyond subjective expertise with the advent of machine learning. This paper presents FlavorDiffusion, a novel framework leveraging diffusion models to predict food-chemical interactions and ingredient pairings without relying on chromatography. By integrating graph-based embeddings, diffusion processes, and chemical property encoding, FlavorDiffusion addresses data imbalances and enhances clustering quality. Using a heterogeneous graph derived from datasets like Recipe1M and FlavorDB, our model demonstrates superior performance in reconstructing ingredient-ingredient relationships. The addition of a Chemical Structure Prediction (CSP) layer further refines the embedding space, achieving state-of-the-art NMI scores and enabling meaningful discovery of novel ingredient combinations. The proposed framework represents a significant step forward in computational gastronomy, offering scalable, interpretable, and chemically informed solutions for food science.
Authors: Tingting Yang, Ping Zhang, Mengfan Zheng, Yuxuan Shi, Liwen Jing, Jianbo Huang, Nan Li
Abstract: This paper introduces WirelessGPT, a pioneering foundation model specifically designed for multi-task learning in wireless communication and sensing. Specifically, WirelessGPT leverages large-scale wireless channel datasets for unsupervised pretraining and extracting universal channel representations, which captures complex spatiotemporal dependencies. In fact,this task-agnostic design adapts WirelessGPT seamlessly to a wide range of downstream tasks, using a unified representation with minimal fine-tuning. By unifying communication and sensing functionalities, WirelessGPT addresses the limitations of task-specific models, offering a scalable and efficient solution for integrated sensing and communication (ISAC). With an initial parameter size of around 80 million, WirelessGPT demonstrates significant improvements over conventional methods and smaller AI models, reducing reliance on large-scale labeled data. As the first foundation model capable of supporting diverse tasks across different domains, WirelessGPT establishes a new benchmark, paving the way for future advancements in multi-task wireless systems.
Authors: Sukumar Kishanthan, Asela Hevapathige
Abstract: Despite extensive research spanning several decades, class imbalance is still considered a profound difficulty for both machine learning and deep learning models. While data oversampling is the foremost technique to address this issue, traditional sampling techniques are often decoupled from the training phase of the predictive model, resulting in suboptimal representations. To address this, we propose a novel learning framework that can generate synthetic data instances in a data-driven manner. The proposed framework formulates the oversampling process as a composition of discrete decision criteria, thereby enhancing the representation power of the model's learning process. Extensive experiments on the imbalanced classification task demonstrate the superiority of our framework over state-of-the-art algorithms.
Authors: Adil Chhabra, Shai Dorian Peretz, Christian Schulz
Abstract: We present CluStRE, a novel streaming graph clustering algorithm that balances computational efficiency with high-quality clustering using multi-stage refinement. Unlike traditional in-memory clustering approaches, CluStRE processes graphs in a streaming setting, significantly reducing memory overhead while leveraging re-streaming and evolutionary heuristics to improve solution quality. Our method dynamically constructs a quotient graph, enabling modularity-based optimization while efficiently handling large-scale graphs. We introduce multiple configurations of CluStRE to provide trade-offs between speed, memory consumption, and clustering quality. Experimental evaluations demonstrate that CluStRE improves solution quality by 89.8%, operates 2.6 times faster, and uses less than two-thirds of the memory required by the state-of-the-art streaming clustering algorithm on average. Moreover, our strongest mode enhances solution quality by up to 150% on average. With this, CluStRE achieves comparable solution quality to in-memory algorithms, i.e. over 96% of the quality of clustering approaches, including Louvain, effectively bridging the gap between streaming and traditional clustering methods.
Authors: Sina Tayebati, Divake Kumar, Nastaran Darabi, Dinithi Jayasuriya, Ranganath Krishnan, Amit Ranjan Trivedi
Abstract: Large Language and Vision-Language Models (LLMs/VLMs) are increasingly used in safety-critical applications, yet their opaque decision-making complicates risk assessment and reliability. Uncertainty quantification (UQ) helps assess prediction confidence and enables abstention when uncertainty is high. Conformal prediction (CP), a leading UQ method, provides statistical guarantees but relies on static thresholds, which fail to adapt to task complexity and evolving data distributions, leading to suboptimal trade-offs in accuracy, coverage, and informativeness. To address this, we propose learnable conformal abstention, integrating reinforcement learning (RL) with CP to optimize abstention thresholds dynamically. By treating CP thresholds as adaptive actions, our approach balances multiple objectives, minimizing prediction set size while maintaining reliable coverage. Extensive evaluations across diverse LLM/VLM benchmarks show our method outperforms Least Ambiguous Classifiers (LAC) and Adaptive Prediction Sets (APS), improving accuracy by up to 3.2%, boosting AUROC for hallucination detection by 22.19%, enhancing uncertainty-guided selective generation (AUARC) by 21.17%, and reducing calibration error by 70%-85%. These improvements hold across multiple models and datasets while consistently meeting the 90% coverage target, establishing our approach as a more effective and flexible solution for reliable decision-making in safety-critical applications. The code is available at: {https://github.com/sinatayebati/vlm-uncertainty}.
Authors: C G Krishnanunni, Tan Bui-Thanh, Clint Dawson
Abstract: This work presents a novel algorithm for progressively adapting neural network architecture along the depth. In particular, we attempt to address the following questions in a mathematically principled way: i) Where to add a new capacity (layer) during the training process? ii) How to initialize the new capacity? At the heart of our approach are two key ingredients: i) the introduction of a ``shape functional" to be minimized, which depends on neural network topology, and ii) the introduction of a topological derivative of the shape functional with respect to the neural network topology. Using an optimal control viewpoint, we show that the network topological derivative exists under certain conditions, and its closed-form expression is derived. In particular, we explore, for the first time, the connection between the topological derivative from a topology optimization framework with the Hamiltonian from optimal control theory. Further, we show that the optimality condition for the shape functional leads to an eigenvalue problem for deep neural architecture adaptation. Our approach thus determines the most sensitive location along the depth where a new layer needs to be inserted during the training phase and the associated parametric initialization for the newly added layer. We also demonstrate that our layer insertion strategy can be derived from an optimal transport viewpoint as a solution to maximizing a topological derivative in $p$-Wasserstein space, where $p>= 1$. Numerical investigations with fully connected network, convolutional neural network, and vision transformer on various regression and classification problems demonstrate that our proposed approach can outperform an ad-hoc baseline network and other architecture adaptation strategies. Further, we also demonstrate other applications of topological derivative in fields such as transfer learning.
Authors: Liyuan Zhang, Hanzhong Cao, Jiaheng Li, Minyang Yu
Abstract: In practical applications, lattice quantizers leverage discrete lattice points to approximate arbitrary points in the lattice. An effective lattice quantizer significantly enhances both the accuracy and efficiency of these approximations. In the context of high-dimensional lattice quantization, previous work proposed utilizing low-dimensional optimal lattice quantizers and addressed the challenge of determining the optimal length ratio in orthogonal splicing. Notably, it was demonstrated that fixed length ratios and orthogonality yield suboptimal results when combining low-dimensional lattices. Building on this foundation, another approach employed gradient descent to identify optimal lattices, which inspired us to explore the use of neural networks to discover matrices that outperform those obtained from orthogonal splicing methods. We propose two novel approaches to tackle this problem: the Household Algorithm and the Matrix Exp Algorithm. Our results indicate that both the Household Algorithm and the Matrix Exp Algorithm achieve improvements in lattice quantizers across dimensions 13, 15, 17 to 19, 21, and 22. Moreover, the Matrix Exp Algorithm demonstrates superior efficacy in high-dimensional settings.
Authors: Zhiyuan Fang, Yuegui Huang, Zicong Hong, Yufeng Lyu, Wuhui Chen, Yue Yu, Fan Yu, Zibin Zheng
Abstract: Mixture of Experts (MoE), with its distinctive sparse structure, enables the scaling of language models up to trillions of parameters without significantly increasing computational costs. However, the substantial parameter size presents a challenge for inference, as the expansion in GPU memory cannot keep pace with the growth in parameters. Although offloading techniques utilise memory from the CPU and disk and parallelise the I/O and computation for efficiency, the computation for each expert in MoE models is often less than the I/O, resulting in numerous bubbles in the pipeline. Therefore, we propose Klotski, an efficient MoE inference engine that significantly reduces pipeline bubbles through a novel expert-aware multi-batch pipeline paradigm. The proposed paradigm uses batch processing to extend the computation time of the current layer to overlap with the loading time of the next layer. Although this idea has been effectively applied to dense models, more batches may activate more experts in the MoE, leading to longer loading times and more bubbles. Thus, unlike traditional approaches, we balance computation and I/O time and minimise bubbles by orchestrating their inference orders based on their heterogeneous computation and I/O requirements and activation patterns under different batch numbers. Moreover, to adapt to different hardware environments and models, we design a constraint-sensitive I/O-compute planner and a correlation-aware expert prefetcher for a schedule that minimises pipeline bubbles. Experimental results demonstrate that Klotski achieves a superior throughput-latency trade-off compared to state-of-the-art techniques, with throughput improvements of up to 85.12x.
Authors: Gabriele De Vito, Filomena Ferrucci, Athanasios Angelakis
Abstract: The increasing volume of drug combinations in modern therapeutic regimens needs reliable methods for predicting drug-drug interactions (DDIs). While Large Language Models (LLMs) have revolutionized various domains, their potential in pharmaceutical research, particularly in DDI prediction, remains largely unexplored. This study thoroughly investigates LLMs' capabilities in predicting DDIs by uniquely processing molecular structures (SMILES), target organisms, and gene interaction data as raw text input from the latest DrugBank dataset. We evaluated 18 different LLMs, including proprietary models (GPT-4, Claude, Gemini) and open-source variants (from 1.5B to 72B parameters), first assessing their zero-shot capabilities in DDI prediction. We then fine-tuned selected models (GPT-4, Phi-3.5 2.7B, Qwen-2.5 3B, Gemma-2 9B, and Deepseek R1 distilled Qwen 1.5B) to optimize their performance. Our comprehensive evaluation framework included validation across 13 external DDI datasets, comparing against traditional approaches such as l2-regularized logistic regression. Fine-tuned LLMs demonstrated superior performance, with Phi-3.5 2.7B achieving a sensitivity of 0.978 in DDI prediction, with an accuracy of 0.919 on balanced datasets (50% positive, 50% negative cases). This result represents an improvement over both zero-shot predictions and state-of-the-art machine-learning methods used for DDI prediction. Our analysis reveals that LLMs can effectively capture complex molecular interaction patterns and cases where drug pairs target common genes, making them valuable tools for practical applications in pharmaceutical research and clinical settings.
Authors: Bowei He, Lihao Yin, Hui-Ling Zhen, Jianping Zhang, Lanqing Hong, Mingxuan Yuan, Chen Ma
Abstract: The widespread deployment of pre-trained language models (PLMs) has exposed them to textual backdoor attacks, particularly those planted during the pre-training stage. These attacks pose significant risks to high-reliability applications, as they can stealthily affect multiple downstream tasks. While certifying robustness against such threats is crucial, existing defenses struggle with the high-dimensional, interdependent nature of textual data and the lack of access to original poisoned pre-training data. To address these challenges, we introduce \textbf{F}uzzed \textbf{R}andomized \textbf{S}moothing (\textbf{FRS}), a novel approach for efficiently certifying language model robustness against backdoor attacks. FRS integrates software robustness certification techniques with biphased model parameter smoothing, employing Monte Carlo tree search for proactive fuzzing to identify vulnerable textual segments within the Damerau-Levenshtein space. This allows for targeted and efficient text randomization, while eliminating the need for access to poisoned training data during model smoothing. Our theoretical analysis demonstrates that FRS achieves a broader certified robustness radius compared to existing methods. Extensive experiments across various datasets, model configurations, and attack strategies validate FRS's superiority in terms of defense efficiency, accuracy, and robustness.
Authors: Can C\"omer, Jannis Bl\"uml, Cedric Derstroff, Kristian Kersting
Abstract: Monte Carlo Tree Search (MCTS) has proven effective in solving decision-making problems in perfect information settings. However, its application to stochastic and imperfect information domains remains limited. This paper extends the theoretical framework of MCTS to stochastic domains by addressing non-deterministic state transitions, where actions lead to probabilistic outcomes. Specifically, building on the work of Shah et al. (2020), we derive polynomial regret concentration bounds for the Upper Confidence Bound algorithm in multi-armed bandit problems with stochastic transitions, offering improved theoretical guarantees. Our primary contribution is proving that these bounds also apply to non-deterministic environments, ensuring robust performance in stochastic settings. This broadens the applicability of MCTS to real-world decision-making problems with probabilistic outcomes, such as in autonomous systems and financial decision-making.
Authors: Daniel Israel, Aditya Grover, Guy Van den Broeck
Abstract: Historically, LLMs have been trained using either autoregressive (AR) or masked language modeling (MLM) objectives, with AR models gaining dominance in recent years. However, AR models are inherently incapable of masked infilling, which is the ability to predict masked tokens between past and future context. In contrast, MLM models suffer from intrinsic computational inefficiencies during both training and inference that hinder their scalability. This work introduces MARIA (Masked and Autoregressive Infilling Architecture), a novel approach that leverages the strengths of both paradigms to achieve state-of-the-art masked infilling performance. MARIA combines a pre-trained MLM and AR model by training a linear decoder that takes their concatenated hidden states as input. This minimal modification enables the AR model to perform infilling while retaining its inherent advantages in terms of faster inference with KV caching. Our results demonstrate that MARIA significantly outperforms existing methods, namely discrete diffusion models, on masked infilling tasks.
Authors: Deven Mahesh Mistry, Anooshka Bajaj, Yash Aggarwal, Sahaj Singh Maini, Zoran Tiganj
Abstract: We investigate in-context temporal biases in attention heads and transformer outputs. Using cognitive science methodologies, we analyze attention scores and outputs of the GPT-2 models of varying sizes. Across attention heads, we observe effects characteristic of human episodic memory, including temporal contiguity, primacy and recency. Transformer outputs demonstrate a tendency toward in-context serial recall. Importantly, this effect is eliminated after the ablation of the induction heads, which are the driving force behind the contiguity effect. Our findings offer insights into how transformers organize information temporally during in-context learning, shedding light on their similarities and differences with human memory and learning.
Authors: Yeseul Cho, Baekrok Shin, Changmin Kang, Chulhee Yun
Abstract: Recent advances in deep learning rely heavily on massive datasets, leading to substantial storage and training costs. Dataset pruning aims to alleviate this demand by discarding redundant examples. However, many existing methods require training a model with a full dataset over a large number of epochs before being able to prune the dataset, which ironically makes the pruning process more expensive than just training the model on the entire dataset. To overcome this limitation, we introduce a Difficulty and Uncertainty-Aware Lightweight (DUAL) score, which aims to identify important samples from the early training stage by considering both example difficulty and prediction uncertainty. To address a catastrophic accuracy drop at an extreme pruning, we further propose a ratio-adaptive sampling using Beta distribution. Experiments on various datasets and learning scenarios such as image classification with label noise and image corruption, and model architecture generalization demonstrate the superiority of our method over previous state-of-the-art (SOTA) approaches. Specifically, on ImageNet-1k, our method reduces the time cost for pruning to 66% compared to previous methods while achieving a SOTA, specifically 60% test accuracy at a 90% pruning ratio. On CIFAR datasets, the time cost is reduced to just 15% while maintaining SOTA performance.
Authors: Muhammad Riaz Hasib Hossain, Rafiqul Islam, Shawn R. McGrath, Md Zahidul Islam, David Lamb
Abstract: Many cattle farmers still depend on manual methods to measure the live weight gain of cattle at set intervals, which is time consuming, labour intensive, and stressful for both the animals and handlers. A remote and autonomous monitoring system using machine learning (ML) or deep learning (DL) can provide a more efficient and less invasive method and also predictive capabilities for future cattle weight gain (CWG). This system allows continuous monitoring and estimation of individual cattle live weight gain, growth rates and weight fluctuations considering various factors like environmental conditions, genetic predispositions, feed availability, movement patterns and behaviour. Several researchers have explored the efficiency of estimating CWG using ML and DL algorithms. However, estimating CWG suffers from a lack of consistency in its application. Moreover, ML or DL can provide weight gain estimations based on several features that vary in existing research. Additionally, previous studies have encountered various data related challenges when estimating CWG. This paper presents a comprehensive investigation in estimating CWG using advanced ML techniques based on research articles (between 2004 and 2024). This study investigates the current tools, methods, and features used in CWG estimation, as well as their strengths and weaknesses. The findings highlight the significance of using advanced ML approaches in CWG estimation and its critical influence on factors. Furthermore, this study identifies potential research gaps and provides research direction on CWG prediction, which serves as a reference for future research in this area.
Authors: Quoc-Toan Nguyen, Linh Le, Xuan-The Tran, Thomas Do, Chin-Teng Lin
Abstract: Can ChatGPT diagnose Alzheimer's Disease (AD)? AD is a devastating neurodegenerative condition that affects approximately 1 in 9 individuals aged 65 and older, profoundly impairing memory and cognitive function. This paper utilises 9300 electronic health records (EHRs) with data from Magnetic Resonance Imaging (MRI) and cognitive tests to address an intriguing question: As a general-purpose task solver, can ChatGPT accurately detect AD using EHRs? We present an in-depth evaluation of ChatGPT using a black-box approach with zero-shot and multi-shot methods. This study unlocks ChatGPT's capability to analyse MRI and cognitive test results, as well as its potential as a diagnostic tool for AD. By automating aspects of the diagnostic process, this research opens a transformative approach for the healthcare system, particularly in addressing disparities in resource-limited regions where AD specialists are scarce. Hence, it offers a foundation for a promising method for early detection, supporting individuals with timely interventions, which is paramount for Quality of Life (QoL).
Authors: Xiaohuan Li, Shaowen Qin, Xin Tang, Jiawen Kang, Jin Ye, Zhonghua Zhao, Dusit Niyato
Abstract: Industrial Metaverse leverages the Industrial Internet of Things (IIoT) to integrate data from diverse devices, employing federated learning and meta-computing to train models in a distributed manner while ensuring data privacy. Achieving an immersive experience for industrial Metaverse necessitates maintaining a balance between model quality and training latency. Consequently, a primary challenge in federated learning tasks is optimizing overall system performance by balancing model quality and training latency. This paper designs a satisfaction function that accounts for data size, Age of Information (AoI), and training latency. Additionally, the satisfaction function is incorporated into the utility functions to incentivize node participation in model training. We model the utility functions of servers and nodes as a two-stage Stackelberg game and employ a deep reinforcement learning approach to learn the Stackelberg equilibrium. This approach ensures balanced rewards and enhances the applicability of the incentive scheme for industrial Metaverse. Simulation results demonstrate that, under the same budget constraints, the proposed incentive scheme improves at least 23.7% utility compared to existing schemes without compromising model accuracy.
Authors: Songtao Huang, Zhen Zhao, Can Li, Lei Bai
Abstract: Real-world time series often have multiple frequency components that are intertwined with each other, making accurate time series forecasting challenging. Decomposing the mixed frequency components into multiple single frequency components is a natural choice. However, the information density of patterns varies across different frequencies, and employing a uniform modeling approach for different frequency components can lead to inaccurate characterization. To address this challenges, inspired by the flexibility of the recent Kolmogorov-Arnold Network (KAN), we propose a KAN-based Frequency Decomposition Learning architecture (TimeKAN) to address the complex forecasting challenges caused by multiple frequency mixtures. Specifically, TimeKAN mainly consists of three components: Cascaded Frequency Decomposition (CFD) blocks, Multi-order KAN Representation Learning (M-KAN) blocks and Frequency Mixing blocks. CFD blocks adopt a bottom-up cascading approach to obtain series representations for each frequency band. Benefiting from the high flexibility of KAN, we design a novel M-KAN block to learn and represent specific temporal patterns within each frequency band. Finally, Frequency Mixing blocks is used to recombine the frequency bands into the original format. Extensive experimental results across multiple real-world time series datasets demonstrate that TimeKAN achieves state-of-the-art performance as an extremely lightweight architecture. Code is available at https://github.com/huangst21/TimeKAN.
Authors: Jing Ren, Tao Tang, Hong Jia, Haytham Fayek, Xiaodong Li, Suyu Ma, Xiwei Xu, Feng Xia
Abstract: As data continues to grow in volume and complexity across domains such as finance, manufacturing, and healthcare, effective anomaly detection is essential for identifying irregular patterns that may signal critical issues. Recently, foundation models (FMs) have emerged as a powerful tool for advancing anomaly detection. They have demonstrated unprecedented capabilities in enhancing anomaly identification, generating detailed data descriptions, and providing visual explanations. This survey presents the first comprehensive review of recent advancements in FM-based anomaly detection. We propose a novel taxonomy that classifies FMs into three categories based on their roles in anomaly detection tasks, i.e., as encoders, detectors, or interpreters. We provide a systematic analysis of state-of-the-art methods and discuss key challenges in leveraging FMs for improved anomaly detection. We also outline future research directions in this rapidly evolving field.
Authors: Snehal Raj, Brian Coyle
Abstract: Fine-tuning pre-trained large foundation models for specific tasks has become increasingly challenging due to the computational and storage demands associated with full parameter updates. Parameter-Efficient Fine-Tuning (PEFT) methods address this issue by updating only a small subset of model parameters using adapter modules. In this work, we propose \emph{Quantum-Inspired Adapters}, a PEFT approach inspired by Hamming-weight preserving quantum circuits from quantum machine learning literature. These models can be both expressive and parameter-efficient by operating in a combinatorially large space while simultaneously preserving orthogonality in weight parameters. We test our proposed adapters by adapting large language models and large vision transformers on benchmark datasets. Our method can achieve 99.2\% of the performance of existing fine-tuning methods such LoRA with a 44x parameter compression on language understanding datasets like GLUE and VTAB. Compared to existing orthogonal fine-tuning methods such as OFT or BOFT, we achieve 98\% relative performance with 25x fewer parameters. This demonstrates competitive performance paired with a significant reduction in trainable parameters. Through ablation studies, we determine that combining multiple Hamming-weight orders with orthogonality and matrix compounding are essential for performant fine-tuning. Our findings suggest that Quantum-Inspired Adapters offer a promising direction for efficient adaptation of language and vision models in resource-constrained environments.
Authors: Mario Garc\'ia-M\'arquez, Nuria Rodr\'iguez-Barroso, M. Victoria Luz\'on, Francisco Herrera
Abstract: Federated Learning presents a nascent approach to machine learning, enabling collaborative model training across decentralized devices while safeguarding data privacy. However, its distributed nature renders it susceptible to adversarial attacks. Integrating blockchain technology with Federated Learning offers a promising avenue to enhance security and integrity. In this paper, we tackle the potential of blockchain in defending Federated Learning against adversarial attacks. First, we test Proof of Federated Learning, a well known consensus mechanism designed ad-hoc to federated contexts, as a defense mechanism demonstrating its efficacy against Byzantine and backdoor attacks when at least one miner remains uncompromised. Second, we propose Krum Federated Chain, a novel defense strategy combining Krum and Proof of Federated Learning, valid to defend against any configuration of Byzantine or backdoor attacks, even when all miners are compromised. Our experiments conducted on image classification datasets validate the effectiveness of our proposed approaches.
Authors: Mohammad Derakhshan, Paolo Ceravolo, Fatemeh Mohammadi
Abstract: This paper investigates the effectiveness of GPT-4o-2024-08-06, one of the Large Language Models (LLM) from OpenAI, in detecting business process anomalies, with a focus on rework anomalies. In our study, we developed a GPT-4o-based tool capable of transforming event logs into a structured format and identifying reworked activities within business event logs. The analysis was performed on a synthetic dataset designed to contain rework anomalies but free of loops. To evaluate the anomaly detection capabilities of GPT 4o-2024-08-06, we used three prompting techniques: zero-shot, one-shot, and few-shot. These techniques were tested on different anomaly distributions, namely normal, uniform, and exponential, to identify the most effective approach for each case. The results demonstrate the strong performance of GPT-4o-2024-08-06. On our dataset, the model achieved 96.14% accuracy with one-shot prompting for the normal distribution, 97.94% accuracy with few-shot prompting for the uniform distribution, and 74.21% accuracy with few-shot prompting for the exponential distribution. These results highlight the model's potential as a reliable tool for detecting rework anomalies in event logs and how anomaly distribution and prompting strategy influence the model's performance.
Authors: Buqing Nie, Yangqing Fu, Yue Gao
Abstract: Reinforcement Learning (RL) has achieved remarkable success in various continuous control tasks, such as robot manipulation and locomotion. Different to mainstream RL which makes decisions at individual steps, recent studies have incorporated action repetition into RL, achieving enhanced action persistence with improved sample efficiency and superior performance. However, existing methods treat all action dimensions as a whole during repetition, ignoring variations among them. This constraint leads to inflexibility in decisions, which reduces policy agility with inferior effectiveness. In this work, we propose a novel repetition framework called SDAR, which implements Spatially Decoupled Action Repetition through performing closed-loop act-or-repeat selection for each action dimension individually. SDAR achieves more flexible repetition strategies, leading to an improved balance between action persistence and diversity. Compared to existing repetition frameworks, SDAR is more sample efficient with higher policy performance and reduced action fluctuation. Experiments are conducted on various continuous control scenarios, demonstrating the effectiveness of spatially decoupled repetition design proposed in this work.
Authors: Arghadip Das, Shamik Kundu, Arnab Raha, Soumendu Ghosh, Deepak Mathaikutty, Vijay Raghunathan
Abstract: Graph Neural Networks (GNNs) are vital for learning from graph-structured data, enabling applications in network analysis, recommendation systems, and speech analytics. Deploying them on edge devices like client PCs and laptops enhances real-time processing, privacy, and cloud independence. GNNs aid Retrieval-Augmented Generation (RAG) for Large Language Models (LLMs) and enable event-based vision tasks. However, irregular memory access, sparsity, and dynamic structures cause high latency and energy overhead on resource-constrained devices. While modern edge processors integrate CPUs, GPUs, and NPUs, NPUs designed for data-parallel tasks struggle with irregular GNN computations. We introduce GraNNite, the first hardware-aware framework optimizing GNN execution on commercial-off-the-shelf (COTS) SOTA DNN accelerators via a structured three-step methodology: (1) enabling NPU execution, (2) optimizing performance, and (3) trading accuracy for efficiency gains. Step 1 employs GraphSplit for workload distribution and StaGr for static aggregation, while GrAd and NodePad handle dynamic graphs. Step 2 boosts performance using EffOp for control-heavy tasks and GraSp for sparsity exploitation. Graph Convolution optimizations PreG, SymG, and CacheG reduce redundancy and memory transfers. Step 3 balances quality versus efficiency, where QuantGr applies INT8 quantization, and GrAx1, GrAx2, and GrAx3 accelerate attention, broadcast-add, and SAGE-max aggregation. On Intel Core Ultra AI PCs, GraNNite achieves 2.6X to 7.6X speedups over default NPU mappings and up to 8.6X energy gains over CPUs and GPUs, delivering 10.8X and 6.7X higher performance than CPUs and GPUs, respectively, across GNN models.
Authors: P\'al Zs\'amboki, \'Ad\'am Frakn\'oi, M\'at\'e Gedeon, Andr\'as Kornai, Zsolt Zombori
Abstract: We present an in-depth mechanistic interpretability analysis of training small transformers on an elementary task, counting, which is a crucial deductive step in many algorithms. In particular, we investigate the collaboration/competition among the attention heads: we ask whether the attention heads behave as a pseudo-ensemble, all solving the same subtask, or they perform different subtasks, meaning that they can only solve the original task in conjunction. Our work presents evidence that on the semantics of the counting task, attention heads behave as a pseudo-ensemble, but their outputs need to be aggregated in a non-uniform manner in order to create an encoding that conforms to the syntax. Our source code will be available upon publication.
Authors: Arghadip Das, Arnab Raha, Shamik Kundu, Soumendu Kumar Ghosh, Deepak Mathaikutty, Vijay Raghunathan
Abstract: State-Space Models (SSMs) have emerged as efficient alternatives to transformers for sequential data tasks, offering linear or near-linear scalability with sequence length, making them ideal for long-sequence applications in NLP, vision, and edge AI, including real-time transcription, translation, and contextual search. These applications require lightweight, high-performance models for deployment on resource-constrained devices like laptops and PCs. Designing specialized accelerators for every emerging neural network is costly and impractical; instead, optimizing models for existing NPUs in AI PCs provides a scalable solution. To this end, we propose XAMBA, the first framework to enable and optimize SSMs on commercial off-the-shelf (COTS) state-of-the-art (SOTA) NPUs. XAMBA follows a three-step methodology: (1) enabling SSMs on NPUs, (2) optimizing performance to meet KPI requirements, and (3) trading accuracy for additional performance gains. After enabling SSMs on NPUs, XAMBA mitigates key bottlenecks using CumBA and ReduBA, replacing sequential CumSum and ReduceSum operations with matrix-based computations, significantly improving execution speed and memory efficiency. Additionally, ActiBA enhances performance by approximating expensive activation functions (e.g., Swish, Softplus) using piecewise linear mappings, reducing latency with minimal accuracy loss. Evaluations on an Intel Core Ultra Series 2 AI PC show that XAMBA achieves up to 2.6X speed-up over the baseline. Our implementation is available at https://github.com/arghadippurdue/XAMBA.
Authors: Prabhant Singh, Sibylle Hess, Joaquin Vanschoren
Abstract: Fine-tuning models that have been pre-trained on large datasets has become a cornerstone of modern machine learning workflows. With the widespread availability of online model repositories, such as Hugging Face, it is now easier than ever to fine-tune pre-trained models for specific tasks. This raises a critical question: which pre-trained model is most suitable for a given task? This problem is called transferability estimation. In this work, we introduce two novel and effective metrics for estimating the transferability of pre-trained models. Our approach is grounded in viewing transferability as a measure of how easily a pre-trained model's representations can be trained to separate target classes, providing a unique perspective on transferability estimation. We rigorously evaluate the proposed metrics against state-of-the-art alternatives across diverse problem settings, demonstrating their robustness and practical utility. Additionally, we present theoretical insights that explain our metrics' efficacy and adaptability to various scenarios. We experimentally show that our metrics increase Kendall's Tau by up to 32% compared to the state-of-the-art baselines.
Authors: Batool Lakzaei, Mostafa Haghir Chehreghani, Alireza Bagheri
Abstract: Fake news detection is a significant challenge in the digital age, which has become increasingly important with the proliferation of social media and online communication networks. Graph Neural Networks (GNN)-based methods have shown high potential in analyzing graph-structured data for this problem. However, a major limitation in conventional GNN architectures is their inability to effectively utilize information from neighbors beyond the network's layer depth, which can reduce the model's accuracy and effectiveness. In this paper, we propose a novel model called Neighborhood-Order Learning Graph Attention Network (NOL-GAT) for fake news detection. This model allows each node in each layer to independently learn its optimal neighborhood order. By doing so, the model can purposefully and efficiently extract critical information from distant neighbors. The NOL-GAT architecture consists of two main components: a Hop Network that determines the optimal neighborhood order and an Embedding Network that updates node embeddings using these optimal neighborhoods. To evaluate the model's performance, experiments are conducted on various fake news datasets. Results demonstrate that NOL-GAT significantly outperforms baseline models in metrics such as accuracy and F1-score, particularly in scenarios with limited labeled data. Features such as mitigating the over-squashing problem, improving information flow, and reducing computational complexity further highlight the advantages of the proposed model.
Authors: Ashab Uddin, Ahmed Hamdi Sakr, Ning Zhang
Abstract: The increasing demand for Intelligent Transportation Systems (ITS) has introduced significant challenges in managing the complex, computation-intensive tasks generated by modern vehicles while offloading tasks to external computing infrastructures such as edge computing (EC), nearby vehicular , and UAVs has become influential solution to these challenges. However, traditional computational offloading strategies often struggle to adapt to the dynamic and heterogeneous nature of vehicular environments. In this study, we explored the potential of Reinforcement Learning (RL) and Deep Reinforcement Learning (DRL) frameworks to optimize computational offloading through adaptive, real-time decision-making, and we have thoroughly investigated the Markov Decision Process (MDP) approaches on the existing literature. The paper focuses on key aspects such as standardized learning models, optimized reward structures, and collaborative multi-agent systems, aiming to advance the understanding and application of DRL in vehicular networks. Our findings offer insights into enhancing the efficiency, scalability, and robustness of ITS, setting the stage for future innovations in this rapidly evolving field.
Authors: Fady Rezk, Royson Lee, Henry Gouk, Timothy Hospedales, Minyoung Kim
Abstract: In modern large-scale deep learning, a prevalent and effective workflow for solving low-data problems is adapting powerful pre-trained foundation models (FMs) to new tasks via parameter-efficient fine-tuning (PEFT). However, while empirically effective, the resulting solutions lack generalisation guarantees to certify their accuracy - which may be required for ethical or legal reasons prior to deployment in high-importance applications. In this paper we develop a novel transfer learning approach that is designed to facilitate non-vacuous learning theoretic generalisation guarantees for downstream tasks, even in the low-shot regime. Specifically, we first use upstream tasks to train a distribution over PEFT parameters. We then learn the downstream task by a sample-and-evaluate procedure -- sampling plausible PEFTs from the trained diffusion model and selecting the one with the highest likelihood on the downstream data. Crucially, this confines our model hypothesis to a finite set of PEFT samples. In contrast to learning in the typical continuous hypothesis spaces of neural network weights, this facilitates tighter risk certificates. We instantiate our bound and show non-trivial generalization guarantees compared to existing learning approaches which lead to vacuous bounds in the low-shot regime.
Authors: Joshua Hang Sai Ip, Ankush Chakrabarty, Ali Mesbah, Diego Romeres
Abstract: Incorporating user preferences into multi-objective Bayesian optimization (MOBO) allows for personalization of the optimization procedure. Preferences are often abstracted in the form of an unknown utility function, estimated through pairwise comparisons of potential outcomes. However, utility-driven MOBO methods can yield solutions that are dominated by nearby solutions, as non-dominance is not enforced. Additionally, classical MOBO commonly relies on estimating the entire Pareto-front to identify the Pareto-optimal solutions, which can be expensive and ignore user preferences. Here, we present a new method, termed preference-utility-balanced MOBO (PUB-MOBO), that allows users to disambiguate between near-Pareto candidate solutions. PUB-MOBO combines utility-based MOBO with local multi-gradient descent to refine user-preferred solutions to be near-Pareto-optimal. To this end, we propose a novel preference-dominated utility function that concurrently preserves user-preferences and dominance amongst candidate solutions. A key advantage of PUB-MOBO is that the local search is restricted to a (small) region of the Pareto-front directed by user preferences, alleviating the need to estimate the entire Pareto-front. PUB-MOBO is tested on three synthetic benchmark problems: DTLZ1, DTLZ2 and DH1, as well as on three real-world problems: Vehicle Safety, Conceptual Marine Design, and Car Side Impact. PUB-MOBO consistently outperforms state-of-the-art competitors in terms of proximity to the Pareto-front and utility regret across all the problems.
Authors: Arissa Wongpanich, Tayo Oguntebi, Jose Baiocchi Paredes, Yu Emma Wang, Phitchaya Mangpo Phothilimthana, Ritwika Mitra, Zongwei Zhou, Naveen Kumar, Vijay Janapa Reddi
Abstract: Recent years have seen the emergence of machine learning (ML) workloads deployed in warehouse-scale computing (WSC) settings, also known as ML fleets. As the computational demands placed on ML fleets have increased due to the rise of large models and growing demand for ML applications, it has become increasingly critical to measure and improve the efficiency of such systems. However, there is not yet an established methodology to characterize ML fleet performance and identify potential performance optimizations accordingly. This paper presents a large-scale analysis of an ML fleet based on Google's TPUs, introducing a framework to capture fleet-wide efficiency, systematically evaluate performance characteristics, and identify optimization strategies for the fleet. We begin by defining an ML fleet, outlining its components, and analyzing an example Google ML fleet in production comprising thousands of accelerators running diverse workloads. Our study reveals several critical insights: first, ML fleets extend beyond the hardware layer, with model, data, framework, compiler, and scheduling layers significantly impacting performance; second, the heterogeneous nature of ML fleets poses challenges in characterizing individual workload performance; and third, traditional utilization-based metrics prove insufficient for ML fleet characterization. To address these challenges, we present the "ML Productivity Goodput" (MPG) metric to measure ML fleet efficiency. We show how to leverage this metric to characterize the fleet across the ML system stack. We also present methods to identify and optimize performance bottlenecks using MPG, providing strategies for managing warehouse-scale ML systems in general. Lastly, we demonstrate quantitative evaluations from applying these methods to a real ML fleet for internal-facing Google TPU workloads, where we observed tangible improvements.
Authors: Siddarth Venkatraman, Mohsin Hasan, Minsu Kim, Luca Scimeca, Marcin Sendera, Yoshua Bengio, Glen Berseth, Nikolay Malkin
Abstract: Any well-behaved generative model over a variable $\mathbf{x}$ can be expressed as a deterministic transformation of an exogenous ('outsourced') Gaussian noise variable $\mathbf{z}$: $\mathbf{x}=f_\theta(\mathbf{z})$. In such a model (e.g., a VAE, GAN, or continuous-time flow-based model), sampling of the target variable $\mathbf{x} \sim p_\theta(\mathbf{x})$ is straightforward, but sampling from a posterior distribution of the form $p(\mathbf{x}\mid\mathbf{y}) \propto p_\theta(\mathbf{x})r(\mathbf{x},\mathbf{y})$, where $r$ is a constraint function depending on an auxiliary variable $\mathbf{y}$, is generally intractable. We propose to amortize the cost of sampling from such posterior distributions with diffusion models that sample a distribution in the noise space ($\mathbf{z}$). These diffusion samplers are trained by reinforcement learning algorithms to enforce that the transformed samples $f_\theta(\mathbf{z})$ are distributed according to the posterior in the data space ($\mathbf{x}$). For many models and constraints of interest, the posterior in the noise space is smoother than the posterior in the data space, making it more amenable to such amortized inference. Our method enables conditional sampling under unconditional GAN, (H)VAE, and flow-based priors, comparing favorably both with current amortized and non-amortized inference methods. We demonstrate the proposed outsourced diffusion sampling in several experiments with large pretrained prior models: conditional image generation, reinforcement learning with human feedback, and protein structure generation.
Authors: Tai Hoang, Huy Le, Philipp Becker, Vien Anh Ngo, Gerhard Neumann
Abstract: Manipulating objects with varying geometries and deformable objects is a major challenge in robotics. Tasks such as insertion with different objects or cloth hanging require precise control and effective modelling of complex dynamics. In this work, we frame this problem through the lens of a heterogeneous graph that comprises smaller sub-graphs, such as actuators and objects, accompanied by different edge types describing their interactions. This graph representation serves as a unified structure for both rigid and deformable objects tasks, and can be extended further to tasks comprising multiple actuators. To evaluate this setup, we present a novel and challenging reinforcement learning benchmark, including rigid insertion of diverse objects, as well as rope and cloth manipulation with multiple end-effectors. These tasks present a large search space, as both the initial and target configurations are uniformly sampled in 3D space. To address this issue, we propose a novel graph-based policy model, dubbed Heterogeneous Equivariant Policy (HEPi), utilizing $SE(3)$ equivariant message passing networks as the main backbone to exploit the geometric symmetry. In addition, by modeling explicit heterogeneity, HEPi can outperform Transformer-based and non-heterogeneous equivariant policies in terms of average returns, sample efficiency, and generalization to unseen objects.
Authors: Georgios Syros, Anshuman Suri, Farinaz Koushanfar, Cristina Nita-Rotaru, Alina Oprea
Abstract: Federated Learning is vulnerable to adversarial manipulation, where malicious clients can inject poisoned updates to influence the global model's behavior. While existing defense mechanisms have made notable progress, they fail to protect against adversaries that aim to induce targeted backdoors under different learning and attack configurations. To address this limitation, we introduce DROP (Distillation-based Reduction Of Poisoning), a novel defense mechanism that combines clustering and activity-tracking techniques with extraction of benign behavior from clients via knowledge distillation to tackle stealthy adversaries that manipulate low data poisoning rates and diverse malicious client ratios within the federation. Through extensive experimentation, our approach demonstrates superior robustness compared to existing defenses across a wide range of learning configurations. Finally, we evaluate existing defenses and our method under the challenging setting of non-IID client data distribution and highlight the challenges of designing a resilient FL defense in this setting.
Authors: Sarah Laouedj, Yuzhe Wang, Jesus Villalba, Thomas Thebaud, Laureano Moro-Velazquez, Najim Dehak
Abstract: In this study, we explored the use of spectrograms to represent handwriting signals for assessing neurodegenerative diseases, including 42 healthy controls (CTL), 35 subjects with Parkinson's Disease (PD), 21 with Alzheimer's Disease (AD), and 15 with Parkinson's Disease Mimics (PDM). We applied CNN and CNN-BLSTM models for binary classification using both multi-channel fixed-size and frame-based spectrograms. Our results showed that handwriting tasks and spectrogram channel combinations significantly impacted classification performance. The highest F1-score (89.8%) was achieved for AD vs. CTL, while PD vs. CTL reached 74.5%, and PD vs. PDM scored 77.97%. CNN consistently outperformed CNN-BLSTM. Different sliding window lengths were tested for constructing frame-based spectrograms. A 1-second window worked best for AD, longer windows improved PD classification, and window length had little effect on PD vs. PDM.
Authors: Mohammad Amir Salari, Bahareh Rahmani
Abstract: Machine learning (ML) is transforming healthcare by enabling predictive analytics, personalized treatments, and improved patient outcomes. However, traditional ML workflows require specialized skills, infrastructure, and resources, limiting accessibility for many healthcare professionals. This paper explores how Google Cloud's BigQuery ML simplifies the development and deployment of ML models using SQL, reducing technical barriers. Through a case study on diabetes prediction using the Diabetes Health Indicators Dataset, we evaluate three predictive models: Logistic Regression, Boosted Tree, and Deep Neural Network (DNN). Our results demonstrate that the Boosted Tree model achieves the highest performance, making it highly effective for diabetes prediction. This study highlights BigQuery ML's role in democratizing machine learning by providing a scalable, efficient, and accessible solution for healthcare analytics.
Authors: Peiliang Zhang, Jingling Yuan, Qing Xie, Yongjun Zhu, Lin Li
Abstract: Molecular Relational Learning (MRL) is widely applied in natural sciences to predict relationships between molecular pairs by extracting structural features. The representational similarity between substructure pairs determines the functional compatibility of molecular binding sites. Nevertheless, aligning substructure representations by attention mechanisms lacks guidance from chemical knowledge, resulting in unstable model performance in chemical space (\textit{e.g.}, functional group, scaffold) shifted data. With theoretical justification, we propose the \textbf{Re}presentational \textbf{Align}ment with Chemical Induced \textbf{Fit} (ReAlignFit) to enhance the stability of MRL. ReAlignFit dynamically aligns substructure representation in MRL by introducing chemical Induced Fit-based inductive bias. In the induction process, we design the Bias Correction Function based on substructure edge reconstruction to align representations between substructure pairs by simulating chemical conformational changes (dynamic combination of substructures). ReAlignFit further integrates the Subgraph Information Bottleneck during fit process to refine and optimize substructure pairs exhibiting high chemical functional compatibility, leveraging them to generate molecular embeddings. Experimental results on nine datasets demonstrate that ReAlignFit outperforms state-of-the-art models in two tasks and significantly enhances model's stability in both rule-shifted and scaffold-shifted data distributions.
Authors: Alice Williams, Boris Kovalerchuk
Abstract: High-risk artificial intelligence and machine learning classification tasks, such as healthcare diagnosis, require accurate and interpretable prediction models. However, classifier algorithms typically sacrifice individual case-accuracy for overall model accuracy, limiting analysis of class overlap areas regardless of task significance. The Adaptive Boosting meta-algorithm, which won the 2003 G\"odel Prize, analytically assigns higher weights to misclassified cases to reclassify. However, it relies on weaker base classifiers that are iteratively strengthened, limiting improvements from base classifiers. Combining visual and computational approaches enables selecting stronger base classifiers before boosting. This paper proposes moving boosting methodology from focusing on only misclassified cases to all cases in the class overlap areas using Computational and Interactive Visual Learning (CIVL) with a Human-in-the-Loop. It builds classifiers in lossless visualizations integrating human domain expertise and visual insights. A Divide and Classify process splits cases to simple and complex, classifying these individually through computational analysis and data visualization with lossless visualization spaces of Parallel Coordinates or other General Line Coordinates. After finding pure and overlap class areas simple cases in pure areas are classified, generating interpretable sub-models like decision rules in Propositional and First-order Logics. Only multidimensional cases in the overlap areas are losslessly visualized simplifying end-user cognitive tasks to identify difficult case patterns, including engineering features to form new classifiable patterns. Demonstration shows a perfectly accurate and losslessly interpretable model of the Iris dataset, and simulated data shows generalized benefits to accuracy and interpretability of models, increasing end-user confidence in discovered models.
Authors: Parisa Hamedi, Roozbeh Razavi-Far, Ehsan Hallaji
Abstract: Federated Continual Learning (FCL) has emerged as a robust solution for collaborative model training in dynamic environments, where data samples are continuously generated and distributed across multiple devices. This survey provides a comprehensive review of FCL, focusing on key challenges such as heterogeneity, model stability, communication overhead, and privacy preservation. We explore various forms of heterogeneity and their impact on model performance. Solutions to non-IID data, resource-constrained platforms, and personalized learning are reviewed in an effort to show the complexities of handling heterogeneous data distributions. Next, we review techniques for ensuring model stability and avoiding catastrophic forgetting, which are critical in non-stationary environments. Privacy-preserving techniques are another aspect of FCL that have been reviewed in this work. This survey has integrated insights from federated learning and continual learning to present strategies for improving the efficacy and scalability of FCL systems, making it applicable to a wide range of real-world scenarios.
Authors: Kelly W. Zhang, Tiffany Tianhui Cai, Hongseok Namkoong, Daniel Russo
Abstract: We introduce a framework for Thompson sampling contextual bandit algorithms, in which the algorithm's ability to quantify uncertainty and make decisions depends on the quality of a generative model that is learned offline. Instead of viewing uncertainty in the environment as arising from unobservable latent parameters, our algorithm treats uncertainty as stemming from missing, but potentially observable, future outcomes. If these future outcomes were all observed, one could simply make decisions using an "oracle" policy fit on the complete dataset. Inspired by this conceptualization, at each decision-time, our algorithm uses a generative model to probabilistically impute missing future outcomes, fits a policy using the imputed complete dataset, and uses that policy to select the next action. We formally show that this algorithm is a generative formulation of Thompson Sampling and prove a state-of-the-art regret bound for it. Notably, our regret bound i) depends on the probabilistic generative model only through the quality of its offline prediction loss, and ii) applies to any method of fitting the "oracle" policy, which easily allows one to adapt Thompson sampling to decision-making settings with fairness and/or resource constraints.
Authors: Bipana Thapaliya, Yu Zhuang
Abstract: The K-Modes algorithm, developed for clustering categorical data, is of high algorithmic simplicity but suffers from unreliable performances in clustering quality and clustering efficiency, both heavily influenced by the choice of initial cluster centers. In this paper, we investigate Bisecting K-Modes (BK-Modes), a successive bisecting process to find clusters, in examining how good the cluster centers out of the bisecting process will be when used as initial centers for the K-Modes. The BK-Modes works by splitting a dataset into multiple clusters iteratively with one cluster being chosen and bisected into two clusters in each iteration. We use the sum of distances of data to their cluster centers as the selection metric to choose a cluster to be bisected in each iteration. This iterative process stops when K clusters are produced. The centers of these K clusters are then used as the initial cluster centers for the K-Modes. Experimental studies of the BK-Modes were carried out and were compared against the K-Modes with multiple sets of initial cluster centers as well as the best of the existing methods we found so far in our survey. Experimental results indicated good performances of BK-Modes both in the clustering quality and efficiency for large datasets.
Authors: Alex Heyman, Joel Zylberberg
Abstract: Contemporary large language models are powerful problem-solving tools, but they exhibit weaknesses in their reasoning abilities which ongoing research seeks to mitigate. We investigate graph coloring as a means of evaluating an LLM's capacities for systematic step-by-step reasoning and possibility space exploration, as well as effects of semantic problem framing. We test Claude 3.5 Sonnet, Llama 3.1 405B, Gemini 1.5 Pro, GPT-4o, o1-mini, and DeepSeek-R1 on a dataset of $k$-coloring problems with $2 \leq k \leq 4$ and vertex count $4 \leq n \leq 8$, using partial algorithmic solvers to further categorize problems by difficulty. In addition to substantial but varying framing effects, we find that all models except o1-mini and R1 exhibit $>60\%$ error rates on difficult problem types in all frames ($>15\%$ for o1-mini and $>10\%$ for R1), and no model achieves perfect accuracy even in the simple domain of 2-coloring 4-vertex graphs. Our results highlight both the considerable recent progress in LLM systematic reasoning and the limits of its reliability, especially in relation to increasing computational costs. We expect that more complex graph coloring problems, and procedural generation of arbitrary-complexity reasoning problems more broadly, offer further untapped potential for LLM benchmarking.
Authors: Pramit Das, Moulinath Banerjee, Yuekai Sun
Abstract: With the growing use of AI technology, many police departments use forecasting software to predict probable crime hotspots and allocate patrolling resources effectively for crime prevention. The clustered nature of crime data makes self-exciting Hawkes processes a popular modeling choice. However, one significant challenge in fitting such models is the inherent missingness in crime data due to non-reporting, which can bias the estimated parameters of the predictive model, leading to inaccurate downstream hotspot forecasts, often resulting in over or under-policing in various communities, especially the vulnerable ones. Our work introduces a Wasserstein Generative Adversarial Networks (WGAN) driven likelihood-free approach to account for unreported crimes in Spatiotemporal Hawkes models. We demonstrate through empirical analysis how this methodology improves the accuracy of parametric estimation in the presence of data missingness, leading to more reliable and efficient policing strategies.
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: Enze Xu, Minghan Chen
Abstract: In the field of systems biology, differential equations are commonly used to model biological systems, but solving them for large-scale and complex systems can be computationally expensive. Recently, the integration of machine learning and mathematical modeling has offered new opportunities for scientific discoveries in biology and health. The emerging physics-informed neural network (PINN) has been proposed as a solution to this problem. However, PINN can be computationally expensive and unreliable for complex biological systems. To address these issues, we propose the Fourier-enhanced Neural Networks for systems biology (SB-FNN). SB-FNN uses an embedded Fourier neural network with an adaptive activation function and a cyclic penalty function to optimize the prediction of biological dynamics, particularly for biological systems that exhibit oscillatory patterns. Experimental results demonstrate that SB-FNN achieves better performance and is more efficient than PINN for handling complex biological models. Experimental results on cellular and population models demonstrate that SB-FNN outperforms PINN in both accuracy and efficiency, making it a promising alternative approach for handling complex biological models. The proposed method achieved better performance on six biological models and is expected to replace PINN as the most advanced method in systems biology.
Authors: Jincheng Mei, Bo Dai, Alekh Agarwal, Sharan Vaswani, Anant Raj, Csaba Szepesvari, Dale Schuurmans
Abstract: We provide a new understanding of the stochastic gradient bandit algorithm by showing that it converges to a globally optimal policy almost surely using \emph{any} constant learning rate. This result demonstrates that the stochastic gradient algorithm continues to balance exploration and exploitation appropriately even in scenarios where standard smoothness and noise control assumptions break down. The proofs are based on novel findings about action sampling rates and the relationship between cumulative progress and noise, and extend the current understanding of how simple stochastic gradient methods behave in bandit settings.
Authors: Blaise Delattre, Sylvain Delattre, Alexandre V\'erine, Alexandre Allauzen
Abstract: Conditional expectation \mathbb{E}(Y \mid X) often fails to capture the complexity of multimodal conditional distributions \mathcal{L}(Y \mid X). To address this, we propose using n-point conditional quantizations--functional mappings of X that are learnable via gradient descent--to approximate \mathcal{L}(Y \mid X). This approach adapts Competitive Learning Vector Quantization (CLVQ), tailored for conditional distributions. It goes beyond single-valued predictions by providing multiple representative points that better reflect multimodal structures. It enables the approximation of the true conditional law in the Wasserstein distance. The resulting framework is theoretically grounded and useful for uncertainty quantification and multimodal data generation tasks. For example, in computer vision inpainting tasks, multiple plausible reconstructions may exist for the same partially observed input image X. We demonstrate the effectiveness of our approach through experiments on synthetic and real-world datasets.
Authors: C\'elia Wafa Ayad, Thomas Bonnier, Benjamin Bosch, Sonali Parbhoo, Jesse Read
Abstract: In order to ensure the reliability of the explanations of machine learning models, it is crucial to establish their advantages and limits and in which case each of these methods outperform. However, the current understanding of when and how each method of explanation can be used is insufficient. To fill this gap, we perform a comprehensive empirical evaluation by synthesizing multiple datasets with the desired properties. Our main objective is to assess the quality of feature importance estimates provided by local explanation methods, which are used to explain predictions made by decision tree-based models. By analyzing the results obtained from synthetic datasets as well as publicly available binary classification datasets, we observe notable disparities in the magnitude and sign of the feature importance estimates generated by these methods. Moreover, we find that these estimates are sensitive to specific properties present in the data. Although some model hyper-parameters do not significantly influence feature importance assignment, it is important to recognize that each method of explanation has limitations in specific contexts. Our assessment highlights these limitations and provides valuable insight into the suitability and reliability of different explanatory methods in various scenarios.
Authors: Feng Chen, Allan Raventos, Nan Cheng, Surya Ganguli, Shaul Druckmann
Abstract: Recent progress in large language models (LLMs) highlights the power of scaling test-time compute to achieve strong performance on complex tasks, such as mathematical reasoning and code generation. This raises a critical question: how should model training be modified to optimize performance under a subsequent test-time compute strategy and budget? To explore this, we focus on pass@N, a simple test-time strategy that searches for a correct answer in $N$ independent samples. We show, surprisingly, that training with cross-entropy (CE) loss can be ${\it misaligned}$ with pass@N in that pass@N accuracy ${\it decreases}$ with longer training. We explain the origins of this misalignment in terms of model overconfidence induced by CE, and experimentally verify our prediction of overconfidence as an impediment to scaling test-time compute via pass@N. Furthermore we suggest a principled, modified training loss that is better aligned to pass@N by limiting model confidence and rescuing pass@N test performance. Our algorithm demonstrates improved mathematical reasoning on MATH and MiniF2F benchmarks under several scenarios: (1) providing answers to math questions; and (2) proving theorems by searching over proof trees of varying shapes. Overall our work underscores the importance of co-designing two traditionally separate phases of LLM development: training-time protocols and test-time search and reasoning strategies.
Authors: Jiaying Lu, Stephanie R. Brown, Songyuan Liu, Shifan Zhao, Kejun Dong, Del Bold, Michael Fundora, Alaa Aljiffry, Alex Fedorov, Jocelyn Grunwell, Xiao Hu
Abstract: Early prediction of pediatric cardiac arrest (CA) is critical for timely intervention in high-risk intensive care settings. We introduce PedCA-FT, a novel transformer-based framework that fuses tabular view of EHR with the derived textual view of EHR to fully unleash the interactions of high-dimensional risk factors and their dynamics. By employing dedicated transformer modules for each modality view, PedCA-FT captures complex temporal and contextual patterns to produce robust CA risk estimates. Evaluated on a curated pediatric cohort from the CHOA-CICU database, our approach outperforms ten other artificial intelligence models across five key performance metrics and identifies clinically meaningful risk factors. These findings underscore the potential of multimodal fusion techniques to enhance early CA detection and improve patient care.
Authors: Cale Coffman, Lizhong Chen
Abstract: Kolmogorov-Arnold Networks (KAN) are a new class of neural network architecture representing a promising alternative to the Multilayer Perceptron (MLP), demonstrating improved expressiveness and interpretability. However, KANs suffer from slow training and inference speeds relative to MLPs due in part to the recursive nature of the underlying B-spline calculations. This issue is particularly apparent with respect to KANs utilizing high-degree B-splines, as the number of required non-parallelizable recursions is proportional to B-spline degree. We solve this issue by proposing MatrixKAN, a novel optimization that parallelizes B-spline calculations with matrix representation and operations, thus significantly improving effective computation time for models utilizing high-degree B-splines. In this paper, we demonstrate the superior scaling of MatrixKAN's computation time relative to B-spline degree. Further, our experiments demonstrate speedups of approximately 40x relative to KAN, with significant additional speedup potential for larger datasets or higher spline degrees.
Authors: Ahmed Mamdouh, Moumen El-Melegy, Samia Ali, Ron Kikinis
Abstract: This research addresses the challenge of limited data in tabular data classification, particularly prevalent in domains with constraints like healthcare. We propose Tab2Visual, a novel approach that transforms heterogeneous tabular data into visual representations, enabling the application of powerful deep learning models. Tab2Visual effectively addresses data scarcity by incorporating novel image augmentation techniques and facilitating transfer learning. We extensively evaluate the proposed approach on diverse tabular datasets, comparing its performance against a wide range of machine learning algorithms, including classical methods, tree-based ensembles, and state-of-the-art deep learning models specifically designed for tabular data. We also perform an in-depth analysis of factors influencing Tab2Visual's performance. Our experimental results demonstrate that Tab2Visual outperforms other methods in classification problems with limited tabular data.
Authors: Sky Jafar, Julian Asilis, Shaddin Dughmi
Abstract: We partly resolve an open question raised by Asilis et al. (COLT 2024): whether the algorithmic template of local regularization -- an intriguing generalization of explicit regularization, a.k.a. structural risk minimization -- suffices to learn all learnable multiclass problems. Specifically, we provide a negative answer to this question in the transductive model of learning. We exhibit a multiclass classification problem which is learnable in both the transductive and PAC models, yet cannot be learned transductively by any local regularizer. The corresponding hypothesis class, and our proof, are based on principles from cryptographic secret sharing. We outline challenges in extending our negative result to the PAC model, leaving open the tantalizing possibility of a PAC/transductive separation with respect to local regularization.
Authors: Mingyuan Wang, Yangzi Guo, Sida Liu, Yanwen Xiao
Abstract: Deep neural networks (DNNs) such as convolutional neural networks (CNNs) for visual tasks, recurrent neural networks (RNNs) for sequence data, and transformer models for rich linguistic or multimodal tasks, achieved unprecedented performance on a wide range of tasks. The impressive performance of modern DNNs is partially attributed to their sheer scale. The latest deep learning models have tens to hundreds of millions of parameters which makes the inference processes resource-intensive. The high computational complexity of these networks prevents their deployment on resource-limited devices such as mobile platforms, IoT devices, and edge computing systems because these devices require energy-efficient and real-time processing capabilities. This paper proposes and evaluates a network pruning framework that eliminates non-essential parameters based on a statistical analysis of network component significance across classification categories. The proposed method uses screening methods coupled with a weighted scheme to assess connection and channel contributions for unstructured and structured pruning which allows for the elimination of unnecessary network elements without significantly degrading model performance. Extensive experimental validation on real-world vision datasets for both fully connected neural networks (FNNs) and CNNs has shown that the proposed framework produces competitive lean networks compared to the original networks. Moreover, the proposed framework outperforms state-of-art network pruning methods in two out of three cases.
Authors: Long-Fei Li, Yu-Yang Qian, Peng Zhao, Zhi-Hua Zhou
Abstract: Reinforcement Learning from Human Feedback (RLHF) is a widely used approach for aligning Large Language Models (LLMs) with human preferences. While recent advancements have provided valuable insights into various stages and settings of RLHF, a comprehensive theoretical understanding of the entire RLHF pipeline remains lacking. Towards this end, we propose a unified framework for the RLHF pipeline from the view of contextual bandits and provide provable efficiency guarantees. In particular, we decompose the RLHF process into two distinct stages: (post-)training and deployment, exploring both passive and active data collection strategies during the training phase. By employing the Bradley-Terry preference model with a linearly parameterized reward function, we reformulate RLHF as a contextual preference bandit problem. We then develop novel algorithms for each stage, demonstrating significant improvements over existing approaches in both statistical and computational efficiency. Finally, we apply our method to train and deploy Llama-3-8B-Instruct on the Ultrafeedback-binarized dataset, and empirical results confirm the effectiveness of our approach.
Authors: Tamojeet Roychowdhury, Kota Srinivas Reddy, Krishna P Jagannathan, Sharayu Moharir
Abstract: We focus on the problem of best-arm identification in a stochastic multi-arm bandit with temporally decreasing variances for the arms' rewards. We model arm rewards as Gaussian random variables with fixed means and variances that decrease with time. The cost incurred by the learner is modeled as a weighted sum of the time needed by the learner to identify the best arm, and the number of samples of arms collected by the learner before termination. Under this cost function, there is an incentive for the learner to not sample arms in all rounds, especially in the initial rounds. On the other hand, not sampling increases the termination time of the learner, which also increases cost. This trade-off necessitates new sampling strategies. We propose two policies. The first policy has an initial wait period with no sampling followed by continuous sampling. The second policy samples periodically and uses a weighted average of the rewards observed to identify the best arm. We provide analytical guarantees on the performance of both policies and supplement our theoretical results with simulations which show that our polices outperform the state-of-the-art policies for the classical best arm identification problem.
Authors: Shaghayegh Fazliani, Zachary Frangella, Madeleine Udell
Abstract: Physics-Informed Neural Networks (PINNs) seek to solve partial differential equations (PDEs) with deep learning. Mainstream approaches that deploy fully-connected multi-layer deep learning architectures require prolonged training to achieve even moderate accuracy, while recent work on feature engineering allows higher accuracy and faster convergence. This paper introduces SAFE-NET, a Single-layered Adaptive Feature Engineering NETwork that achieves orders-of-magnitude lower errors with far fewer parameters than baseline feature engineering methods. SAFE-NET returns to basic ideas in machine learning, using Fourier features, a simplified single hidden layer network architecture, and an effective optimizer that improves the conditioning of the PINN optimization problem. Numerical results show that SAFE-NET converges faster and typically outperforms deeper networks and more complex architectures. It consistently uses fewer parameters -- on average, 65% fewer than the competing feature engineering methods -- while achieving comparable accuracy in less than 30% of the training epochs. Moreover, each SAFE-NET epoch is 95% faster than those of competing feature engineering approaches. These findings challenge the prevailing belief that modern PINNs effectively learn features in these scientific applications and highlight the efficiency gains possible through feature engineering.
Authors: Xinren Zhang, Jiadong Yu
Abstract: Dynamic resource allocation in mobile wireless networks involves complex, time-varying optimization problems, motivating the adoption of deep reinforcement learning (DRL). However, most existing works rely on pre-trained policies, overlooking dynamic environmental changes that rapidly invalidate the policies. Periodic retraining becomes inevitable but incurs prohibitive computational costs and energy consumption-critical concerns for resource-constrained wireless systems. We identify three root causes of inefficient retraining: high-dimensional state spaces, suboptimal action spaces exploration-exploitation trade-offs, and reward design limitations. To overcome these limitations, we propose Diffusion-based Deep Reinforcement Learning (D2RL), which leverages generative diffusion models (GDMs) to holistically enhance all three DRL components. Iterative refinement process and distribution modelling of GDMs enable (1) the generation of diverse state samples to improve environmental understanding, (2) balanced action space exploration to escape local optima, and (3) the design of discriminative reward functions that better evaluate action quality. Our framework operates in two modes: Mode I leverages GDMs to explore reward spaces and design discriminative reward functions that rigorously evaluate action quality, while Mode II synthesizes diverse state samples to enhance environmental understanding and generalization. Extensive experiments demonstrate that D2RL achieves faster convergence and reduced computational costs over conventional DRL methods for resource allocation in wireless communications while maintaining competitive policy performance. This work underscores the transformative potential of GDMs in overcoming fundamental DRL training bottlenecks for wireless networks, paving the way for practical, real-time deployments.
Authors: Yibin Sun, Heitor Murilo Gomes, Bernhard Pfahringer, Albert Bifet
Abstract: The paper explores the challenges of regression analysis in evolving data streams, an area that remains relatively underexplored compared to classification. We propose a standardized evaluation process for regression and prediction interval tasks in streaming contexts. Additionally, we introduce an innovative drift simulation strategy capable of synthesizing various drift types, including the less-studied incremental drift. Comprehensive experiments with state-of-the-art methods, conducted under the proposed process, validate the effectiveness and robustness of our approach.
Authors: Wen-Ling Chen, Hong-Chang Huang, Kai-Hung Lin, Shang-Wei Hwang, Hao-Tsung Yang
Abstract: In decision-making systems, algorithmic recourse aims to identify minimal-cost actions to alter an individual features, thereby obtaining a desired outcome. This empowers individuals to understand, question, or alter decisions that negatively affect them. However, due to the variety and sensitivity of system environments and individual personalities, quantifying the cost of a single function is nearly impossible while considering multiple criteria situations. Most current recourse mechanisms use gradient-based methods that assume cost functions are differentiable, often not applicable in real-world scenarios, resulting in sub-optimal solutions that compromise various criteria. These solutions are typically intractable and lack rigorous theoretical foundations, raising concerns regarding interpretability, reliability, and transparency from the explainable AI (XAI) perspective. To address these issues, this work proposes an algorithmic recourse framework that handles non-differentiable and discrete multi-cost functions. By formulating recourse as a multi-objective optimization problem and assigning weights to different criteria based on their importance, our method identifies Pareto optimal recourse recommendations. To demonstrate scalability, we incorporate the concept of epsilon-net, proving the ability to find approximated Pareto optimal actions. Experiments show the trade-off between different criteria and the methods scalability in large graphs. Compared to current heuristic practices, our approach provides a stronger theoretical foundation and better aligns recourse suggestions with real-world requirements.
Authors: William F. Shen, Xinchi Qiu, Meghdad Kurmanji, Alex Iacob, Lorenzo Sani, Yihong Chen, Nicola Cancedda, Nicholas D. Lane
Abstract: Large Language Models (LLMs) benefit from training on ever larger amounts of textual data, but as a result, they increasingly incur the risk of leaking private information. The ability to selectively remove knowledge from LLMs is, therefore, a highly desirable capability. In this paper, we propose LUNAR, a novel unlearning methodology grounded in the Linear Representation Hypothesis. LUNAR operates by redirecting the representations of unlearned data to regions that trigger the model's inherent ability to express its inability to answer. LUNAR achieves state-of-the-art unlearning performance while significantly enhancing the controllability of the unlearned model during inference. Specifically, LUNAR achieves between 2.9x to 11.7x improvements on combined "unlearning efficacy" and "model utility" score ("Deviation Score") on the PISTOL dataset across various base models. We also demonstrate, through quantitative analysis and qualitative examples, LUNAR's superior controllability in generating coherent and contextually aware responses, mitigating undesired side effects of existing methods. Moreover, we demonstrate that LUNAR is robust against white-box adversarial attacks and versatile in handling real-world scenarios, such as processing sequential unlearning requests.
Authors: Yiming Chen, Yuan Zhang, Yin Liu, Kun Yuan, Zaiwen Wen
Abstract: The memory challenges associated with training Large Language Models (LLMs) have become a critical concern, particularly when using the Adam optimizer. To address this issue, numerous memory-efficient techniques have been proposed, with GaLore standing out as a notable example designed to reduce the memory footprint of optimizer states. However, these approaches do not alleviate the memory burden imposed by activations, rendering them unsuitable for scenarios involving long context sequences or large mini-batches. Moreover, their convergence properties are still not well-understood in the literature. In this work, we introduce a Randomized Subspace Optimization framework for pre-training and fine-tuning LLMs. Our approach decomposes the high-dimensional training problem into a series of lower-dimensional subproblems. At each iteration, a random subspace is selected, and the parameters within that subspace are optimized. This structured reduction in dimensionality allows our method to simultaneously reduce memory usage for both activations and optimizer states. We establish comprehensive convergence guarantees and derive rates for various scenarios, accommodating different optimization strategies to solve the subproblems. Extensive experiments validate the superior memory and communication efficiency of our method, achieving performance comparable to GaLore and Adam.
Authors: Hassan Ashtiani, Vinayak Pathak, Ruth Urner
Abstract: Adversarially robust PAC learning has proved to be challenging, with the currently best known learners [Montasser et al., 2021a] relying on improper methods based on intricate compression schemes, resulting in sample complexity exponential in the VC-dimension. A series of follow up work considered a slightly relaxed version of the problem called adversarially robust learning with tolerance [Ashtiani et al., 2023, Bhattacharjee et al., 2023, Raman et al., 2024] and achieved better sample complexity in terms of the VC-dimension. However, those algorithms were either improper and complex, or required additional assumptions on the hypothesis class H. We prove, for the first time, the existence of a simpler learner that achieves a sample complexity linear in the VC-dimension without requiring additional assumptions on H. Even though our learner is improper, it is "almost proper" in the sense that it outputs a hypothesis that is "similar" to a hypothesis in H. We also use the ideas from our algorithm to construct a semi-supervised learner in the tolerant setting. This simple algorithm achieves comparable bounds to the previous (non-tolerant) semi-supervised algorithm of Attias et al. [2022a], but avoids the use of intricate subroutines from previous works, and is "almost proper."
Authors: Xuefeng Liu, Songhao Jiang, Siyu Chen, Zhuoran Yang, Yuxin Chen, Ian Foster, Rick Stevens
Abstract: Finetuning a Large Language Model (LLM) is crucial for generating results towards specific objectives. This research delves into the realm of drug optimization and introduce a novel reinforcement learning algorithm to finetune a drug optimization LLM-based generative model, enhancing the original drug across target objectives, while retains the beneficial chemical properties of the original drug. This work is comprised of two primary components: (1) DrugImprover: A framework tailored for improving robustness and efficiency in drug optimization. It includes a LLM designed for drug optimization and a novel Structured Policy Optimization (SPO) algorithm, which is theoretically grounded. This algorithm offers a unique perspective for fine-tuning the LLM-based generative model by aligning the improvement of the generated molecule with the input molecule under desired objectives. (2) A dataset of 1 million compounds, each with OEDOCK docking scores on 5 human proteins associated with cancer cells and 24 binding sites from SARS-CoV-2 virus. We conduct a comprehensive evaluation of SPO and demonstrate its effectiveness in improving the original drug across target properties. Our code and dataset will be publicly available at: https://github.com/xuefeng-cs/DrugImproverGPT.
Authors: Jiecheng Lu, Shihao Yang
Abstract: Autoregressive attention-based time series forecasting (TSF) has drawn increasing interest, with mechanisms like linear attention sometimes outperforming vanilla attention. However, deeper Transformer architectures frequently misalign with autoregressive objectives, obscuring the underlying VAR structure embedded within linear attention and hindering their ability to capture the data generative processes in TSF. In this work, we first show that a single linear attention layer can be interpreted as a dynamic vector autoregressive (VAR) structure. We then explain that existing multi-layer Transformers have structural mismatches with the autoregressive forecasting objective, which impair interpretability and generalization ability. To address this, we show that by rearranging the MLP, attention, and input-output flow, multi-layer linear attention can also be aligned as a VAR model. Then, we propose Structural Aligned Mixture of VAR (SAMoVAR), a linear Transformer variant that integrates interpretable dynamic VAR weights for multivariate TSF. By aligning the Transformer architecture with autoregressive objectives, SAMoVAR delivers improved performance, interpretability, and computational efficiency, comparing to SOTA TSF models.
Authors: Liying Han, Gaofeng Dong, Xiaomin Ouyang, Lance Kaplan, Federico Cerutti, Mani Srivastava
Abstract: Current machine learning models excel in short-span perception tasks but struggle to derive high-level insights from long-term observation, a capability central to understanding complex events (CEs). CEs, defined as sequences of short-term atomic events (AEs) governed by spatiotemporal rules, are challenging to detect online due to the need to extract meaningful patterns from long and noisy sensor data while ignoring irrelevant events. We hypothesize that state-based methods are well-suited for CE detection, as they capture event progression through state transitions without requiring long-term memory. Baseline experiments validate this, demonstrating that the state-space model Mamba outperforms existing architectures. However, Mamba's reliance on extensive labeled data, which are difficult to obtain, motivates our second hypothesis: decoupling CE rule learning from noisy sensor data can reduce data requirements. To address this, we propose NARCE, a framework that combines Neural Algorithmic Reasoning (NAR) to split the task into two components: (i) learning CE rules independently of sensor data using synthetic concept traces generated by LLMs and (ii) mapping sensor inputs to these rules via an adapter. Our results show that NARCE outperforms baselines in accuracy, generalization to unseen and longer sensor data, and data efficiency, significantly reducing annotation costs while advancing robust CE detection.
Authors: Sin-Han Yang, Zhedong Liu, Gian Maria Marconi, Mohammad Emtiyaz Khan
Abstract: We show that variational learning naturally induces an adaptive label smoothing where label noise is specialized for each example. Such label-smoothing is useful to handle examples with labeling errors and distribution shifts, but designing a good adaptivity strategy is not always easy. We propose to skip this step and simply use the natural adaptivity induced during the optimization of a variational objective. We show empirical results where a variational algorithm called IVON outperforms traditional label smoothing and yields adaptivity strategies similar to those of an existing approach. By connecting Bayesian methods to label smoothing, our work provides a new way to handle overconfident predictions.
Authors: Dongkyu Cho, Taesup Moon, Rumi Chunara, Kyunghyun Cho, Sungmin Cha
Abstract: Continual learning (CL) research typically assumes highly constrained exemplar memory resources. However, in many real-world scenarios-especially in the era of large foundation models-memory is abundant, while GPU computational costs are the primary bottleneck. In this work, we investigate CL in a novel setting where exemplar memory is ample (i.e., sufficient exemplar memory). Unlike prior methods designed for strict exemplar memory constraints, we propose a simple yet effective approach that directly operates in the model's weight space through a combination of weight resetting and averaging techniques. Our method achieves state-of-the-art performance while reducing the computational cost to a quarter or third of existing methods. These findings challenge conventional CL assumptions and provide a practical baseline for computationally efficient CL applications.
Authors: Yuechen Xie, Jie Song, Mengqi Xue, Haofei Zhang, Xingen Wang, Bingde Hu, Genlang Chen, Mingli Song
Abstract: High-quality open-source datasets, which necessitate substantial efforts for curation, has become the primary catalyst for the swift progress of deep learning. Concurrently, protecting these datasets is paramount for the well-being of the data owner. Dataset ownership verification emerges as a crucial method in this domain, but existing approaches are often limited to supervised models and cannot be directly extended to increasingly popular unsupervised pre-trained models. In this work, we propose the first dataset ownership verification method tailored specifically for self-supervised pre-trained models by contrastive learning. Its primary objective is to ascertain whether a suspicious black-box backbone has been pre-trained on a specific unlabeled dataset, aiding dataset owners in upholding their rights. The proposed approach is motivated by our empirical insights that when models are trained with the target dataset, the unary and binary instance relationships within the embedding space exhibit significant variations compared to models trained without the target dataset. We validate the efficacy of this approach across multiple contrastive pre-trained models including SimCLR, BYOL, SimSiam, MOCO v3, and DINO. The results demonstrate that our method rejects the null hypothesis with a $p$-value markedly below $0.05$, surpassing all previous methodologies. Our code is available at https://github.com/xieyc99/DOV4CL.
Authors: Chengyang Ying, Huayu Chen, Xinning Zhou, Zhongkai Hao, Hang Su, Jun Zhu
Abstract: Unsupervised reinforcement learning (RL) aims to pre-train agents by exploring states or skills in reward-free environments, facilitating the adaptation to downstream tasks. However, existing methods often overlook the fitting ability of pre-trained policies and struggle to handle the heterogeneous pre-training data, which are crucial for achieving efficient exploration and fast fine-tuning. To address this gap, we propose Exploratory Diffusion Policy (EDP), which leverages the strong expressive ability of diffusion models to fit the explored data, both boosting exploration and obtaining an efficient initialization for downstream tasks. Specifically, we estimate the distribution of collected data in the replay buffer with the diffusion policy and propose a score intrinsic reward, encouraging the agent to explore unseen states. For fine-tuning the pre-trained diffusion policy on downstream tasks, we provide both theoretical analyses and practical algorithms, including an alternating method of Q function optimization and diffusion policy distillation. Extensive experiments demonstrate the effectiveness of EDP in efficient exploration during pre-training and fast adaptation during fine-tuning.
Authors: Fengchen Gu, Angelos Stefanidis, \'Angel Garc\'ia-Fern\'andez, Jionglong Su, Huakang Li
Abstract: Deep reinforcement learning (DRL) has been applied in financial portfolio management to improve returns in changing market conditions. However, unlike most fields where DRL is widely used, the stock market is more volatile and dynamic as it is affected by several factors such as global events and investor sentiment. Therefore, it remains a challenge to construct a DRL-based portfolio management framework with strong return capability, stable training, and generalization ability. This study introduces a new framework utilizing the Memory Instance Gated Transformer (MIGT) for effective portfolio management. By incorporating a novel Gated Instance Attention module, which combines a transformer variant, instance normalization, and a Lite Gate Unit, our approach aims to maximize investment returns while ensuring the learning process's stability and reducing outlier impacts. Tested on the Dow Jones Industrial Average 30, our framework's performance is evaluated against fifteen other strategies using key financial metrics like the cumulative return and risk-return ratios (Sharpe, Sortino, and Omega ratios). The results highlight MIGT's advantage, showcasing at least a 9.75% improvement in cumulative returns and a minimum 2.36% increase in risk-return ratios over competing strategies, marking a significant advancement in DRL for portfolio management.
Authors: Taro Makino, Ji Won Park, Natasa Tagasovska, Takamasa Kudo, Paula Coelho, Jan-Christian Huetter, Heming Yao, Burkhard Hoeckendorf, Ana Carolina Leote, Stephen Ra, David Richmond, Kyunghyun Cho, Aviv Regev, Romain Lopez
Abstract: Real-world datasets often combine data collected under different experimental conditions. This yields larger datasets, but also introduces spurious correlations that make it difficult to model the phenomena of interest. We address this by learning two embeddings to independently represent the phenomena of interest and the spurious correlations. The embedding representing the phenomena of interest is correlated with the target variable $y$, and is invariant to the environment variable $e$. In contrast, the embedding representing the spurious correlations is correlated with $e$. The invariance to $e$ is difficult to achieve on real-world datasets. Our primary contribution is an algorithm called Supervised Contrastive Block Disentanglement (SCBD) that effectively enforces this invariance. It is based purely on Supervised Contrastive Learning, and applies to real-world data better than existing approaches. We empirically validate SCBD on two challenging problems. The first problem is domain generalization, where we achieve strong performance on a synthetic dataset, as well as on Camelyon17-WILDS. We introduce a single hyperparameter $\alpha$ to control the degree of invariance to $e$. When we increase $\alpha$ to strengthen the degree of invariance, out-of-distribution performance improves at the expense of in-distribution performance. The second problem is batch correction, in which we apply SCBD to preserve biological signal and remove inter-well batch effects when modeling single-cell perturbations from 26 million Optical Pooled Screening images.
Authors: Jiahong Li, Zeqin Yang, Jiayi Dan, Jixing Xu, Zhichao Zou, Peng Zhen, Jiecheng Guo
Abstract: Neural Networks (NNs) have became a natural choice for treatment effect estimation due to their strong approximation capabilities. Nevertheless, how to design NN-based estimators with desirable properties, such as low bias and doubly robustness, still remains a significant challenge. A common approach to address this is targeted regularization, which modifies the objective function of NNs. However, existing works on targeted regularization are limited to Gaussian-distributed outcomes, significantly restricting their applicability in real-world scenarios. In this work, we aim to bridge this blank by extending this framework to the boarder exponential family outcomes. Specifically, we first derive the von-Mises expansion of the Average Dose function of Canonical Functions (ADCF), which inspires us how to construct a doubly robust estimator with good properties. Based on this, we develop a NN-based estimator for ADCF by generalizing functional targeted regularization to exponential families, and provide the corresponding theoretical convergence rate. Extensive experimental results demonstrate the effectiveness of our proposed model.
Authors: Qian Shao, Bang Du, Zepeng Li, Qiyuan Chen, Hongxia Xu, Jimeng Sun, Jian Wu, Jintai Chen
Abstract: Clinical trials are pivotal in cardiac drug development, yet they often fail due to inadequate efficacy and unexpected safety issues, leading to significant financial losses. Using in-silico trials to replace a part of physical clinical trials, e.g., leveraging advanced generative models to generate drug-influenced electrocardiograms (ECGs), seems an effective method to reduce financial risk and potential harm to trial participants. While existing generative models have demonstrated progress in ECG generation, they fall short in modeling drug reactions due to limited fidelity and inability to capture individualized drug response patterns. In this paper, we propose a Drug-Aware Diffusion Model (DADM), which could simulate individualized drug reactions while ensuring fidelity. To ensure fidelity, we construct a set of ordinary differential equations to provide external physical knowledge (EPK) of the realistic ECG morphology. The EPK is used to adaptively constrain the morphology of the generated ECGs through a dynamic cross-attention (DCA) mechanism. Furthermore, we propose an extension of ControlNet to incorporate demographic and drug data, simulating individual drug reactions. We compare DADM with the other eight state-of-the-art ECG generative models on two real-world databases covering 8 types of drug regimens. The results demonstrate that DADM can more accurately simulate drug-induced changes in ECGs, improving the accuracy by at least 5.79% and recall by 8%.
Authors: Zicheng Liu, Siyuan Li, Zhiyuan Chen, Lei Xin, Fang Wu, Chang Yu, Qirong Yang, Yucheng Guo, Yujie Yang, Stan Z. Li
Abstract: The interactions between DNA, RNA, and proteins are fundamental to biological processes, as illustrated by the central dogma of molecular biology. While modern biological pre-trained models have achieved great success in analyzing these macromolecules individually, their interconnected nature remains under-explored. In this paper, we follow the guidance of the central dogma to redesign both the data and model pipeline and offer a comprehensive framework, Life-Code, that spans different biological functions. As for data flow, we propose a unified pipeline to integrate multi-omics data by reverse-transcribing RNA and reverse-translating amino acids into nucleotide-based sequences. As for the model, we design a codon tokenizer and a hybrid long-sequence architecture to encode the interactions of both coding and non-coding regions with masked modeling pre-training. To model the translation and folding process with coding sequences, Life-Code learns protein structures of the corresponding amino acids by knowledge distillation from off-the-shelf protein language models. Such designs enable Life-Code to capture complex interactions within genetic sequences, providing a more comprehensive understanding of multi-omics with the central dogma. Extensive Experiments show that Life-Code achieves state-of-the-art performance on various tasks across three omics, highlighting its potential for advancing multi-omics analysis and interpretation.
Authors: Lumen AI, Zaozhuang No. 28 Middle School, Shihao Ji, Zihui Song, Fucheng Zhong, Jisen Jia, Zhaobo Wu, Zheyi Cao, Tianhao Xu
Abstract: This report details Lumen Labs' novel approach to processing Social Networking Service (SNS) data. We leverage knowledge distillation, specifically a simple distillation method inspired by DeepSeek-R1's CoT acquisition, combined with prompt hacking, to extract valuable training data from the Grok model. This data is then used to fine-tune a Phi-3-mini model, augmented with a mask-like mechanism specifically designed for handling the nuances of SNS data. Our method demonstrates state-of-the-art (SOTA) performance on several SNS data processing tasks, outperforming existing models like Grok, Phi-3, and GPT-4. We provide a comprehensive analysis of our approach, including mathematical formulations, engineering details, ablation studies, and comparative evaluations.
Authors: Mingkai Xu, Yongpeng Wu, Yuxuan Shi, Xiang-Gen Xia, Wenjun Zhang, Ping Zhang
Abstract: A latent denoising semantic communication (SemCom) framework is proposed for robust image transmission over noisy channels. By incorporating a learnable latent denoiser into the receiver, the received signals are preprocessed to effectively remove the channel noise and recover the semantic information, thereby enhancing the quality of the decoded images. Specifically, a latent denoising mapping is established by an iterative residual learning approach to improve the denoising efficiency while ensuring stable performance. Moreover, channel signal-to-noise ratio (SNR) is utilized to estimate and predict the latent similarity score (SS) for conditional denoising, where the number of denoising steps is adapted based on the predicted SS sequence, further reducing the communication latency. Finally, simulations demonstrate that the proposed framework can effectively and efficiently remove the channel noise at various levels and reconstruct visual-appealing images.
Authors: Yuan Guo, Zhuojia Fu, Jian Min, Shiyu Lin, Xiaoting Liu, Youssef F. Rashed, Xiaoying Zhuang
Abstract: This paper proposes a Curriculum-Transfer-Learning based physics-informed neural network (CTL-PINN) for long-term simulation of physical and mechanical behaviors. The main innovation of CTL-PINN lies in decomposing long-term problems into a sequence of short-term subproblems. Initially, the standard PINN is employed to solve the first sub-problem. As the simulation progresses, subsequent time-domain problems are addressed using a curriculum learning approach that integrates information from previous steps. Furthermore, transfer learning techniques are incorporated, allowing the model to effectively utilize prior training data and solve sequential time domain transfer problems. CTL-PINN combines the strengths of curriculum learning and transfer learning, overcoming the limitations of standard PINNs, such as local optimization issues, and addressing the inaccuracies over extended time domains encountered in CL-PINN and the low computational efficiency of TL-PINN. The efficacy and robustness of CTL-PINN are demonstrated through applications to nonlinear wave propagation, Kirchhoff plate dynamic response, and the hydrodynamic model of the Three Gorges Reservoir Area, showcasing its superior capability in addressing long-term computational challenges.
Authors: Wuhao Chen, Zijing Ou, Yingzhen Li
Abstract: Sampling from unnormalized densities is a fundamental task across various domains. Flow-based samplers generate samples by learning a velocity field that satisfies the continuity equation, but this requires estimating the intractable time derivative of the partition function. While importance sampling provides an approximation, it suffers from high variance. To mitigate this, we introduce a velocity-driven Sequential Monte Carlo method combined with control variates to reduce variance. Additionally, we incorporate a shortcut model to improve efficiency by minimizing the number of sampling steps. Empirical results on both synthetic datasets and $n$-body system targets validate the effectiveness of our approach.
Authors: Alfonso Gij\'on, Simone Eiraudo, Antonio Manjavacas, Daniele Salvatore Schiera, Miguel Molina-Solana, Juan G\'omez-Romero
Abstract: The rapid growth of the wind energy sector underscores the urgent need to optimize turbine operations and ensure effective maintenance through early fault detection systems. While traditional empirical and physics-based models offer approximate predictions of power generation based on wind speed, they often fail to capture the complex, non-linear relationships between other input variables and the resulting power output. Data-driven machine learning methods present a promising avenue for improving wind turbine modeling by leveraging large datasets, enhancing prediction accuracy but often at the cost of interpretability. In this study, we propose a hybrid semi-parametric model that combines the strengths of both approaches, applied to a dataset from a wind farm with four turbines. The model integrates a physics-inspired submodel, providing a reasonable approximation of power generation, with a non-parametric submodel that predicts the residuals. This non-parametric submodel is trained on a broader range of variables to account for phenomena not captured by the physics-based component. The hybrid model achieves a 37% improvement in prediction accuracy over the physics-based model. To enhance interpretability, SHAP values are used to analyze the influence of input features on the residual submodel's output. Additionally, prediction uncertainties are quantified using a conformalized quantile regression method. The combination of these techniques, alongside the physics grounding of the parametric submodel, provides a flexible, accurate, and reliable framework. Ultimately, this study opens the door for evaluating the impact of unmodeled variables on wind turbine power generation, offering a basis for potential optimization.
Authors: Jasraj Singh, Keyue Jiang, Brooks Paige, Laura Toni
Abstract: Message Passing Neural Networks (MPNNs) are a class of Graph Neural Networks (GNNs) that leverage the graph topology to propagate messages across increasingly larger neighborhoods. The message-passing scheme leads to two distinct challenges: over-smoothing and over-squashing. While several algorithms, e.g. DropEdge and its variants -- DropNode, DropAgg and DropGNN -- have successfully addressed the over-smoothing problem, their impact on over-squashing remains largely unexplored. This represents a critical gap in the literature as failure to mitigate over-squashing would make these methods unsuitable for long-range tasks. In this work, we take the first step towards closing this gap by studying the aforementioned algorithms in the context of over-squashing. We present novel theoretical results that characterize the negative effects of DropEdge on sensitivity between distant nodes, suggesting its unsuitability for long-range tasks. Our findings are easily extended to its variants, allowing us to build a comprehensive understanding of how they affect over-squashing. We evaluate these methods using real-world datasets, demonstrating their detrimental effects. Specifically, we show that while DropEdge-variants improve test-time performance in short range tasks, they deteriorate performance in long-range ones. Our theory explains these results as follows: random edge-dropping lowers the effective receptive field of GNNs, which although beneficial for short-range tasks, misaligns the models on long-range ones. This forces the models to overfit to short-range artefacts in the training set, resulting in poor generalization. Our conclusions highlight the need to re-evaluate various methods designed for training deep GNNs, with a renewed focus on modelling long-range interactions.
Authors: Guibin Zhang, Kaijie Chen, Guancheng Wan, Heng Chang, Hong Cheng, Kun Wang, Shuyue Hu, Lei Bai
Abstract: The past two years have witnessed the evolution of large language model (LLM)-based multi-agent systems from labor-intensive manual design to partial automation (\textit{e.g.}, prompt engineering, communication topology) and eventually to fully automated design. However, existing agentic automation pipelines often lack LLM heterogeneity and focus on single-objective performance optimization, limiting their potential to combine weaker models for more customized and cost-effective solutions. To address this challenge, we propose EvoFlow, a niching evolutionary algorithm-based framework to automatically search a population of heterogeneous and complexity-adaptive agentic workflows, rather than a single homogeneous, complex workflow. Technically, EvoFlow performs \textit{(1) tag-based retrieval} to extract parent workflows from an agentic population, evolves new workflows through \textit{(2) crossover} and \textit{(3) mutation}, and employs \textit{(4) niching-based selection} to maintain population diversity and quality. Extensive evaluations across seven benchmarks demonstrate that EvoFlow is: \textbf{(I) diverse}, evolving a population of workflows ranging from simple I/O tasks to complex multi-turn interactions; \textbf{(II) high-performing}, outperforming previous handcrafted and automated workflows by $1.23\%\sim29.86\%$; \textbf{(III) economical}, surpassing powerful \llmname{o1-preview} at $12.4\%$ of its inference cost using weaker open-source models.
Authors: Matthias Jakobs, Bruno Veloso, Joao Gama
Abstract: Due to their high predictive performance, predictive maintenance applications have increasingly been approached with Deep Learning techniques in recent years. However, as in other real-world application scenarios, the need for explainability is often stated but not sufficiently addressed. This study will focus on predicting failures on Metro trains in Porto, Portugal. While recent works have found high-performing deep neural network architectures that feature a parallel explainability pipeline, the generated explanations are fairly complicated and need help explaining why the failures are happening. This work proposes a simple online rule-based explainability approach with interpretable features that leads to straightforward, interpretable rules. We showcase our approach on MetroPT2 and find that three specific sensors on the Metro do Porto trains suffice to predict the failures present in the dataset with simple rules.
Authors: Ido Galil, Moshe Kimhi, Ran El-Yaniv
Abstract: Deep Neural Networks (DNNs) can be catastrophically disrupted by flipping only a handful of sign bits in their parameters. We introduce Deep Neural Lesion (DNL), a data-free, lightweight method that locates these critical parameters and triggers massive accuracy drops. We validate its efficacy on a wide variety of computer vision models and datasets. The method requires no training data or optimization and can be carried out via common exploits software, firmware or hardware based attack vectors. An enhanced variant that uses a single forward and backward pass further amplifies the damage beyond DNL's zero-pass approach. Flipping just two sign bits in ResNet50 on ImageNet reduces accuracy by 99.8\%. We also show that selectively protecting a small fraction of vulnerable sign bits provides a practical defense against such attacks.
Authors: Han Yu, Yue He, Renzhe Xu, Dongbai Li, Jiayin Zhang, Wenchao Zou, Peng Cui
Abstract: The challenge of Out-of-Distribution (OOD) generalization poses a foundational concern for the application of machine learning algorithms to risk-sensitive areas. Inspired by traditional importance weighting and propensity weighting methods, prior approaches employ an independence-based sample reweighting procedure. They aim at decorrelating covariates to counteract the bias introduced by spurious correlations between unstable variables and the outcome, thus enhancing generalization and fulfilling stable prediction under covariate shift. Nonetheless, these methods are prone to experiencing an inflation of variance, primarily attributable to the reduced efficacy in utilizing training samples during the reweighting process. Existing remedies necessitate either environmental labels or substantially higher time costs along with additional assumptions and supervised information. To mitigate this issue, we propose SAmple Weight Averaging (SAWA), a simple yet efficacious strategy that can be universally integrated into various sample reweighting algorithms to decrease the variance and coefficient estimation error, thus boosting the covariate-shift generalization and achieving stable prediction across different environments. We prove its rationality and benefits theoretically. Experiments across synthetic datasets and real-world datasets consistently underscore its superiority against covariate shift.
Authors: Lotfi Abdelkrim Mecharbat, Alberto Marchisio, Muhammad Shafique, Mohammad M. Ghassemi, Tuka Alhanai
Abstract: There has been a surge in optimizing edge Deep Neural Networks (DNNs) for accuracy and efficiency using traditional optimization techniques such as pruning, and more recently, employing automatic design methodologies. However, the focus of these design techniques has often overlooked critical metrics such as fairness, robustness, and generalization. As a result, when evaluating SOTA edge DNNs' performance in image classification using the FACET dataset, we found that they exhibit significant accuracy disparities (14.09%) across 10 different skin tones, alongside issues of non-robustness and poor generalizability. In response to these observations, we introduce Mixture-of-Experts-based Neural Architecture Search (MoENAS), an automatic design technique that navigates through a space of mixture of experts to discover accurate, fair, robust, and general edge DNNs. MoENAS improves the accuracy by 4.02% compared to SOTA edge DNNs and reduces the skin tone accuracy disparities from 14.09% to 5.60%, while enhancing robustness by 3.80% and minimizing overfitting to 0.21%, all while keeping model size close to state-of-the-art models average size (+0.4M). With these improvements, MoENAS establishes a new benchmark for edge DNN design, paving the way for the development of more inclusive and robust edge DNNs.
Authors: Keon Vin Park
Abstract: Physics-Informed Neural Networks (PINNs) have emerged as a powerful framework for solving partial differential equations (PDEs) by embedding physical laws into neural network training. However, traditional PINN models are typically designed for single PDEs, limiting their generalizability across different physical systems. In this work, we explore the potential of a foundation PINN model capable of solving multiple PDEs within a unified architecture. We investigate the efficacy of a single PINN framework trained on four distinct PDEs-the Simple Harmonic Oscillator (SHO), the 1D Heat Equation, the 1D Wave Equation, and the 2D Laplace Equation, demonstrating its ability to learn diverse physical dynamics. To enhance sample efficiency, we incorporate Active Learning (AL) using Monte Carlo (MC) Dropout-based uncertainty estimation, selecting the most informative training samples iteratively. We evaluate different active learning strategies, comparing models trained on 10%, 20%, 30%, 40%, and 50% of the full dataset, and analyze their impact on solution accuracy. Our results indicate that targeted uncertainty sampling significantly improves performance with fewer training samples, leading to efficient learning across multiple PDEs. This work highlights the feasibility of a generalizable PINN-based foundation model, capable of adapting to different physics-based problems without redesigning network architectures. Our findings suggest that multi-PDE PINNs with active learning can serve as an effective approach for reducing computational costs while maintaining high accuracy in physics-based deep learning applications.
Authors: Heitor Murilo Gomes, Anton Lee, Nuwan Gunasekara, Yibin Sun, Guilherme Weigert Cassales, Justin Liu, Marco Heyden, Vitor Cerqueira, Maroua Bahri, Yun Sing Koh, Bernhard Pfahringer, Albert Bifet
Abstract: CapyMOA is an open-source library designed for efficient machine learning on streaming data. It provides a structured framework for real-time learning and evaluation, featuring a flexible data representation. CapyMOA includes an extensible architecture that allows integration with external frameworks such as MOA and PyTorch, facilitating hybrid learning approaches that combine traditional online algorithms with deep learning techniques. By emphasizing adaptability, scalability, and usability, CapyMOA allows researchers and practitioners to tackle dynamic learning challenges across various domains.
Authors: Yuxia Sun, Aoxiang Sun, Siyi Pan, Zhixiao Fu, Jingcai Guo
Abstract: Personalized federated learning (PFL) tailors models to clients' unique data distributions while preserving privacy. However, existing aggregation-weight-based PFL methods often struggle with heterogeneous data, facing challenges in accuracy, computational efficiency, and communication overhead. We propose FedAPA, a novel PFL method featuring a server-side, gradient-based adaptive aggregation strategy to generate personalized models, by updating aggregation weights based on gradients of client-parameter changes with respect to the aggregation weights in a centralized manner. FedAPA guarantees theoretical convergence and achieves superior accuracy and computational efficiency compared to 10 PFL competitors across three datasets, with competitive communication overhead.
Authors: Heyang Zhao, Chenlu Ye, Wei Xiong, Quanquan Gu, Tong Zhang
Abstract: Recent advances in Reinforcement Learning from Human Feedback (RLHF) have shown that KL-regularization plays a pivotal role in improving the efficiency of RL fine-tuning for large language models (LLMs). Despite its empirical advantage, the theoretical difference between KL-regularized RL and standard RL remains largely under-explored. While there is a recent line of work on the theoretical analysis of KL-regularized objective in decision making \citep{xiong2024iterative, xie2024exploratory,zhao2024sharp}, these analyses either reduce to the traditional RL setting or rely on strong coverage assumptions. In this paper, we propose an optimism-based KL-regularized online contextual bandit algorithm, and provide a novel analysis of its regret. By carefully leveraging the benign optimization landscape induced by the KL-regularization and the optimistic reward estimation, our algorithm achieves an $\mathcal{O}\big(\eta\log (N_{\mathcal R} T)\cdot d_{\mathcal R}\big)$ logarithmic regret bound, where $\eta, N_{\mathcal R},T,d_{\mathcal R}$ denote the KL-regularization parameter, the cardinality of the reward function class, number of rounds, and the complexity of the reward function class. Furthermore, we extend our algorithm and analysis to reinforcement learning by developing a novel decomposition over transition steps and also obtain a similar logarithmic regret bound.
Authors: Li Mao, Wei Du, Shuo Wen, Qi Li, Tong Zhang, Wei Zhong
Abstract: This study uses deep-learning models to predict city partition crime counts on specific days. It helps police enhance surveillance, gather intelligence, and proactively prevent crimes. We formulate crime count prediction as a spatiotemporal sequence challenge, where both input data and prediction targets are spatiotemporal sequences. In order to improve the accuracy of crime forecasting, we introduce a new model that combines Convolutional Neural Networks (CNN) and Long Short-Term Memory (LSTM) networks. We conducted a comparative analysis to access the effects of various data sequences, including raw and binned data, on the prediction errors of four deep learning forecasting models. Directly inputting raw crime data into the forecasting model causes high prediction errors, making the model unsuitable for real - world use. The findings indicate that the proposed CNN-LSTM model achieves optimal performance when crime data is categorized into 10 or 5 groups. Data binning can enhance forecasting model performance, but poorly defined intervals may reduce map granularity. Compared to dividing into 5 bins, binning into 10 intervals strikes an optimal balance, preserving data characteristics and surpassing raw data in predictive modelling efficacy.
Authors: Daniel Barzilai, Guy Kornowski, Ohad Shamir
Abstract: In recent years, there has been much interest in understanding the generalization behavior of interpolating predictors, which overfit on noisy training data. Whereas standard analyses are concerned with whether a method is consistent or not, recent observations have shown that even inconsistent predictors can generalize well. In this work, we revisit the classic interpolating Nadaraya-Watson (NW) estimator (also known as Shepard's method), and study its generalization capabilities through this modern viewpoint. In particular, by varying a single bandwidth-like hyperparameter, we prove the existence of multiple overfitting behaviors, ranging non-monotonically from catastrophic, through benign, to tempered. Our results highlight how even classical interpolating methods can exhibit intricate generalization behaviors. Numerical experiments complement our theory, demonstrating the same phenomena.
Authors: Son Nguyen, Bo Liu, Lizhang Chen, Qiang Liu
Abstract: Modern adaptive optimization methods, such as Adam and its variants, have emerged as the most widely used tools in deep learning over recent years. These algorithms offer automatic mechanisms for dynamically adjusting the update step based on estimates of gradient statistics. Compared to traditional algorithms like Stochastic Gradient Descent, these adaptive methods are typically more robust to model scale and hyperparameter tuning. However, the gradient statistics employed by these methods often do not leverage sufficient gradient covariance information, leading to suboptimal updates in certain directions of the parameter space and potentially slower convergence. In this work, we keep track of such covariance statistics in the form of a structured preconditioner matrix. Unlike other works, our approach does not apply direct approximations to estimate this matrix. We instead implement an invertible transformation that maps the preconditioner matrix into a new space where it becomes approximately diagonal. This enables a diagonal approximation of the preconditioner matrix in the transformed space, offering several computational advantages. Empirical results show that our approach can substantially enhance the convergence speed of modern adaptive optimizers. Notably, for large language models like LLaMA, we can achieve a speedup of 2x compared to the baseline Adam. Additionally, our method can be integrated with memory-efficient optimizers like Adafactor to manage computational overhead.
Authors: Christian Kl\"otergens, Vijaya Krishna Yalavarthi, Randolf Scholz, Maximilian Stubbemann, Stefan Born, Lars Schmidt-Thieme
Abstract: State-of-the-art methods for forecasting irregularly sampled time series with missing values predominantly rely on just four datasets and a few small toy examples for evaluation. While ordinary differential equations (ODE) are the prevalent models in science and engineering, a baseline model that forecasts a constant value outperforms ODE-based models from the last five years on three of these existing datasets. This unintuitive finding hampers further research on ODE-based models, a more plausible model family. In this paper, we develop a methodology to generate irregularly sampled multivariate time series (IMTS) datasets from ordinary differential equations and to select challenging instances via rejection sampling. Using this methodology, we create Physiome-ODE, a large and sophisticated benchmark of IMTS datasets consisting of 50 individual datasets, derived from real-world ordinary differential equations from research in biology. Physiome-ODE is the first benchmark for IMTS forecasting that we are aware of and an order of magnitude larger than the current evaluation setting of four datasets. Using our benchmark Physiome-ODE, we show qualitatively completely different results than those derived from the current four datasets: on Physiome-ODE ODE-based models can play to their strength and our benchmark can differentiate in a meaningful way between different IMTS forecasting models. This way, we expect to give a new impulse to research on ODE-based time series modeling.
Authors: Chang Liu, Chengcheng Ma, XuanQi Zhou
Abstract: This paper presents a comprehensive framework for time series prediction using a hybrid model that combines ARIMA and LSTM. The model incorporates feature engineering techniques, including embedding and PCA, to transform raw data into a lower-dimensional representation while retaining key information. The embedding technique is used to convert categorical data into continuous vectors, facilitating the capture of complex relationships. PCA is applied to reduce dimensionality and extract principal components, enhancing model performance and computational efficiency. To handle both linear and nonlinear patterns in the data, the ARIMA model captures linear trends, while the LSTM model models complex nonlinear dependencies. The hybrid model is trained on historical data and achieves high accuracy, as demonstrated by low RMSE and MAE scores. Additionally, the paper employs the run test to assess the randomness of sequences, providing insights into the underlying patterns. Ablation studies are conducted to validate the roles of different components in the model, demonstrating the significance of each module. The paper also utilizes the SHAP method to quantify the impact of traditional advantages on the predicted results, offering a detailed understanding of feature importance. The KNN method is used to determine the optimal prediction interval, further enhancing the model's accuracy. The results highlight the effectiveness of combining traditional statistical methods with modern deep learning techniques for robust time series forecasting in Sports.
Authors: Rudi Coppola, Manuel Mazo Jr
Abstract: Estimating the expectation of a Bernoulli random variable based on N independent trials is a classical problem in statistics, typically addressed using Binomial Proportion Confidence Intervals (BPCI). In the control systems community, many critical tasks-such as certifying the statistical safety of dynamical systems-can be formulated as BPCI problems. Conformal Prediction (CP), a distribution-free technique for uncertainty quantification, has gained significant attention in recent years and has been applied to various control systems problems, particularly to address uncertainties in learned dynamics or controllers. A variant known as training-conditional CP was recently employed to tackle the problem of safety certification. In this note, we highlight that the use of training-conditional CP in this context does not provide valid safety guarantees. We demonstrate why CP is unsuitable for BPCI problems and argue that traditional BPCI methods are better suited for statistical safety certification.
Authors: Rudrajit Dawn, Madhusudan Ghosh, Partha Basuchowdhuri, Sudip Kumar Naskar
Abstract: Deep neural networks have enabled researchers to create powerful generalized frameworks, such as transformers, that can be used to solve well-studied problems in various application domains, such as text and image. However, such generalized frameworks are not available for solving graph problems. Graph structures are ubiquitous in many applications around us and many graph problems have been widely studied over years. In recent times, there has been a surge in deep neural network based approaches to solve graph problems, with growing availability of graph structured datasets across diverse domains. Nevertheless, existing methods are mostly tailored to solve a specific task and lack the capability to create a generalized model leading to solutions for different downstream tasks. In this work, we propose a novel, resource-efficient framework named \emph{U}nified \emph{G}raph \emph{N}etwork (UGN) by leveraging the feature extraction capability of graph convolutional neural networks (GCN) and 2-dimensional convolutional neural networks (Conv2D). UGN unifies various graph learning tasks, such as link prediction, node classification, community detection, graph-to-graph translation, knowledge graph completion, and more, within a cohesive framework, while exercising minimal task-specific extensions (e.g., formation of supernodes for coarsening massive networks to increase scalability, use of \textit{mean target connectivity matrix} (MTCM) representation for achieving scalability in graph translation task, etc.) to enhance the generalization capability of graph learning and analysis. We test the novel UGN framework for six uncorrelated graph problems, using twelve different datasets. Experimental results show that UGN outperforms the state-of-the-art baselines by a significant margin on ten datasets, while producing comparable results on the remaining dataset.
Authors: Florian Beier, Moritz Piening, Robert Beinert, Gabriele Steidl
Abstract: We propose a new approach for unsupervised alignment of heterogeneous datasets, which maps data from two different domains without any known correspondences to a common metric space. Our method is based on an unbalanced optimal transport problem with Gromov-Wasserstein marginal penalization. It can be seen as a counterpart to the recently introduced joint multidimensional scaling method. We prove that there exists a minimizer of our functional and that for penalization parameters going to infinity, the corresponding sequence of minimizers converges to a minimizer of the so-called embedded Wasserstein distance. Our model can be reformulated as a quadratic, multi-marginal, unbalanced optimal transport problem, for which a bi-convex relaxation admits a numerical solver via block-coordinate descent. We provide numerical examples for joint embeddings in Euclidean as well as non-Euclidean spaces.
Authors: Zicheng Hu, Cheng Chen
Abstract: We investigate various stochastic bandit problems in the presence of adversarial corruption. A seminal contribution to this area is the BARBAR~\citep{gupta2019better} algorithm, which is both simple and efficient, tolerating significant levels of corruption with nearly no degradation in performance. However, its regret upper bound exhibits a complexity of $O(KC)$, while the lower bound is $\Omega(C)$. In this paper, we enhance the BARBAR algorithm by proposing a novel framework called BARBAT, which eliminates the factor of $K$ and achieves an optimal regret bound up to a logarithmic factor. We also demonstrate how BARBAT can be extended to various settings, including graph bandits, combinatorial semi-bandits, batched bandits and multi-agent bandits. In comparison to the Follow-The-Regularized-Leader (FTRL) family of methods, which provide a best-of-both-worlds guarantee, our approach is more efficient and parallelizable. Notably, FTRL-based methods face challenges in scaling to batched and multi-agent settings.
Authors: Daniel Palenicek, Florian Vogt, Jan Peters
Abstract: Reinforcement learning has achieved significant milestones, but sample efficiency remains a bottleneck for real-world applications. Recently, CrossQ has demonstrated state-of-the-art sample efficiency with a low update-to-data (UTD) ratio of 1. In this work, we explore CrossQ's scaling behavior with higher UTD ratios. We identify challenges in the training dynamics, which are emphasized by higher UTD ratios. To address these, we integrate weight normalization into the CrossQ framework, a solution that stabilizes training, has been shown to prevent potential loss of plasticity and keeps the effective learning rate constant. Our proposed approach reliably scales with increasing UTD ratios, achieving competitive performance across 25 challenging continuous control tasks on the DeepMind Control Suite and Myosuite benchmarks, notably the complex dog and humanoid environments. This work eliminates the need for drastic interventions, such as network resets, and offers a simple yet robust pathway for improving sample efficiency and scalability in model-free reinforcement learning.
Authors: Thomas Pethick, Wanyun Xie, Kimon Antonakopoulos, Zhenyu Zhu, Antonio Silveti-Falls, Volkan Cevher
Abstract: In this work, we study optimization methods that leverage the linear minimization oracle (LMO) over a norm-ball. We propose a new stochastic family of algorithms that uses the LMO to adapt to the geometry of the problem and, perhaps surprisingly, show that they can be applied to unconstrained problems. The resulting update rule unifies several existing optimization methods under a single framework. Furthermore, we propose an explicit choice of norm for deep architectures, which, as a side benefit, leads to the transferability of hyperparameters across model sizes. Experimentally, we demonstrate significant speedups on nanoGPT training without any reliance on Adam. The proposed method is memory-efficient, requiring only one set of model weights and one set of gradients, which can be stored in half-precision.
Authors: Erik Larsson, Joel Oskarsson, Tomas Landelius, Fredrik Lindsten
Abstract: Machine learning methods have been shown to be effective for weather forecasting, based on the speed and accuracy compared to traditional numerical models. While early efforts primarily concentrated on deterministic predictions, the field has increasingly shifted toward probabilistic forecasting to better capture the forecast uncertainty. Most machine learning-based models have been designed for global-scale predictions, with only limited work targeting regional or limited area forecasting, which allows more specialized and flexible modeling for specific locations. This work introduces Diffusion-LAM, a probabilistic limited area weather model leveraging conditional diffusion. By conditioning on boundary data from surrounding regions, our approach generates forecasts within a defined area. Experimental results on the MEPS limited area dataset demonstrate the potential of Diffusion-LAM to deliver accurate probabilistic forecasts, highlighting its promise for limited-area weather prediction.
Authors: Suqin Yuan, Runqi Lin, Lei Feng, Bo Han, Tongliang Liu
Abstract: In machine learning practice, early stopping has been widely used to regularize models and can save computational costs by halting the training process when the model's performance on a validation set stops improving. However, conventional early stopping applies the same stopping criterion to all instances without considering their individual learning statuses, which leads to redundant computations on instances that are already well-learned. To further improve the efficiency, we propose an Instance-dependent Early Stopping (IES) method that adapts the early stopping mechanism from the entire training set to the instance level, based on the core principle that once the model has mastered an instance, the training on it should stop. IES considers an instance as mastered if the second-order differences of its loss value remain within a small range around zero. This offers a more consistent measure of an instance's learning status compared with directly using the loss value, and thus allows for a unified threshold to determine when an instance can be excluded from further backpropagation. We show that excluding mastered instances from backpropagation can increase the gradient norms, thereby accelerating the decrease of the training loss and speeding up the training process. Extensive experiments on benchmarks demonstrate that IES method can reduce backpropagation instances by 10%-50% while maintaining or even slightly improving the test accuracy and transfer learning performance of a model.
Authors: Fengjie Chang, Xinning Zhu, Zheng Hu, Yang Qin
Abstract: Trajectory User Linking (TUL), which links anonymous trajectories with users who generate them, plays a crucial role in modeling human mobility. Despite significant advancements in this field, existing studies primarily neglect the high-order inter-trajectory relationships, which represent complex associations among multiple trajectories, manifested through multi-location co-occurrence patterns emerging when trajectories intersect at various Points of Interest (POIs). Furthermore, they also overlook the variable influence of POIs on different trajectories, as well as the user class imbalance problem caused by disparities in user activity levels and check-in frequencies. To address these limitations, we propose a novel HyperGraph-based multi-perspective Trajectory User Linking model (HGTUL). Our model learns trajectory representations from both relational and spatio-temporal perspectives: (1) it captures high-order associations among trajectories by constructing a trajectory hypergraph and leverages a hypergraph attention network to learn the variable impact of POIs on trajectories; (2) it models the spatio-temporal characteristics of trajectories by incorporating their temporal and spatial information into a sequential encoder. Moreover, we design a data balancing method to effectively address the user class imbalance problem and experimentally validate its significance in TUL. Extensive experiments on three real-world datasets demonstrate that HGTUL outperforms state-of-the-art baselines, achieving improvements of 2.57%~20.09% and 5.68%~26.00% in ACC@1 and Macro-F1 metrics, respectively.
Authors: Suqin Yuan, Lei Feng, Tongliang Liu
Abstract: Early stopping methods in deep learning face the challenge of balancing the volume of training and validation data, especially in the presence of label noise. Concretely, sparing more data for validation from training data would limit the performance of the learned model, yet insufficient validation data could result in a sub-optimal selection of the desired model. In this paper, we propose a novel early stopping method called Label Wave, which does not require validation data for selecting the desired model in the presence of label noise. It works by tracking the changes in the model's predictions on the training set during the training process, aiming to halt training before the model unduly fits mislabeled data. This method is empirically supported by our observation that minimum fluctuations in predictions typically occur at the training epoch before the model excessively fits mislabeled data. Through extensive experiments, we show both the effectiveness of the Label Wave method across various settings and its capability to enhance the performance of existing methods for learning with noisy labels.
Authors: Yaomengxi Han, Debarghya Ghoshdastidar
Abstract: Transformers, with their attention mechanisms, have emerged as the state-of-the-art architectures of sequential modeling and empirically outperform feed-forward neural networks (FFNNs) across many fields, such as natural language processing and computer vision. However, their generalization ability, particularly for low-sensitivity functions, remains less studied. We bridge this gap by analyzing transformers on the $k$-parity problem. Daniely and Malach (NeurIPS 2020) show that FFNNs with one hidden layer and $O(nk^7 \log k)$ parameters can learn $k$-parity, where the input length $n$ is typically much larger than $k$. In this paper, we prove that FFNNs require at least $\Omega(n)$ parameters to learn $k$-parity, while transformers require only $O(k)$ parameters, surpassing the theoretical lower bound needed by FFNNs. We further prove that this parameter efficiency cannot be achieved with fixed attention heads. Our work establishes transformers as theoretically superior to FFNNs in learning parity function, showing how their attention mechanisms enable parameter-efficient generalization in functions with low sensitivity.
Authors: Weigao Sun, Disen Lan, Yiran Zhong, Xiaoye Qu, Yu Cheng
Abstract: Linear sequence modeling approaches, such as linear attention, provide advantages like linear-time training and constant-memory inference over sequence lengths. However, existing sequence parallelism (SP) methods are either not optimized for the right-product-first feature of linear attention or use a ring-style communication strategy, which results in lower computation parallelism, limits their scalability for longer sequences in distributed systems. In this paper, we introduce LASP-2, a new SP method to enhance both communication and computation parallelism when training linear attention transformer models with very-long input sequences. Compared to previous work LASP, LASP-2 rethinks the minimal communication requirement for SP on linear attention layers, reorganizes the whole communication-computation workflow of LASP. In this way, only one single AllGather collective communication is needed on intermediate memory states, whose sizes are independent of the sequence length, leading to significant improvements of both communication and computation parallelism, as well as their overlap. Additionally, we extend LASP-2 to LASP-2H by applying similar communication redesign to standard attention modules, offering an efficient SP solution for hybrid models that blend linear and standard attention layers. Our evaluation on a Linear-Llama3 model, a variant of Llama3 with linear attention replacing standard attention, demonstrates the effectiveness of LASP-2 and LASP-2H. Specifically, LASP-2 achieves training speed improvements of 15.2% over LASP and 36.6% over Ring Attention, with a sequence length of 2048K across 64 GPUs. The Code is released as a part of: https://github.com/OpenSparseLLMs/Linear-MoE.
Authors: Cong Lu, Shengran Hu, Jeff Clune
Abstract: Foundation models have become general-purpose assistants, exhibiting diverse capabilities across numerous domains through training on web-scale data. It remains challenging to precisely characterize even a fraction of the full spectrum of capabilities and potential risks in any new model. Existing evaluation approaches often require significant human effort, and it is taking increasing effort to design ever harder challenges for more capable models. We introduce Automated Capability Discovery (ACD), a framework that designates one foundation model as a scientist to systematically propose open-ended tasks probing the abilities of a subject model (potentially itself). By combining frontier models with ideas from the field of open-endedness, ACD automatically and systematically uncovers both surprising capabilities and failures in the subject model. We demonstrate ACD across a range of foundation models (including the GPT, Claude, and Llama series), showing that it automatically reveals thousands of capabilities that would be challenging for any single team to uncover. We further validate our method's automated scoring with extensive human surveys, observing high agreement between model-generated and human evaluations. By leveraging foundation models' ability to both create tasks and self-evaluate, ACD is a significant step toward scalable, automated evaluation of novel AI systems. All code and evaluation logs are open-sourced at https://github.com/conglu1997/ACD.
Authors: Pascal Jutras-Dub\'e, Patrick Pynadath, Ruqi Zhang
Abstract: Sampling from unnormalized target distributions is a fundamental yet challenging task in machine learning and statistics. Existing sampling algorithms typically require many iterative steps to produce high-quality samples, leading to high computational costs that limit their practicality in time-sensitive or resource-constrained settings. In this work, we introduce consistent diffusion samplers, a new class of samplers designed to generate high-fidelity samples in a single step. We first develop a distillation algorithm to train a consistent diffusion sampler from a pretrained diffusion model without pre-collecting large datasets of samples. Our algorithm leverages incomplete sampling trajectories and noisy intermediate states directly from the diffusion process. We further propose a method to train a consistent diffusion sampler from scratch, fully amortizing exploration by training a single model that both performs diffusion sampling and skips intermediate steps using a self-consistency loss. Through extensive experiments on a variety of unnormalized distributions, we show that our approach yields high-fidelity samples using less than 1% of the network evaluations required by traditional diffusion samplers.
Authors: Marten Lienen, Marcel Kollovieh, Stephan G\"unnemann
Abstract: We derive a novel generative model from the simple act of Gaussian posterior inference. Treating the generated sample as an unknown variable to infer lets us formulate the sampling process in the language of Bayesian probability. Our model uses a sequence of prediction and posterior update steps to narrow down the unknown sample from a broad initial belief. In addition to a rigorous theoretical analysis, we establish a connection between our model and diffusion models and show that it includes Bayesian Flow Networks (BFNs) as a special case. In our experiments, we demonstrate improved performance over both BFNs and Variational Diffusion Models, achieving competitive likelihood scores on CIFAR10 and ImageNet.
Authors: Marcin Sendera, {\L}ukasz Struski, Kamil Ksi\k{a}\.zek, Kryspin Musiol, Jacek Tabor, Dawid Rymarczyk
Abstract: While the capabilities of generative foundational models have advanced rapidly in recent years, methods to prevent harmful and unsafe behaviors remain underdeveloped. Among the pressing challenges in AI safety, machine unlearning (MU) has become increasingly critical to meet upcoming safety regulations. Most existing MU approaches focus on altering the most significant parameters of the model. However, these methods often require fine-tuning substantial portions of the model, resulting in high computational costs and training instabilities, which are typically mitigated by access to the original training dataset. In this work, we address these limitations by leveraging Singular Value Decomposition (SVD) to create a compact, low-dimensional projection that enables the selective forgetting of specific data points. We propose Singular Value Decomposition for Efficient Machine Unlearning (SEMU), a novel approach designed to optimize MU in two key aspects. First, SEMU minimizes the number of model parameters that need to be modified, effectively removing unwanted knowledge while making only minimal changes to the model's weights. Second, SEMU eliminates the dependency on the original training dataset, preserving the model's previously acquired knowledge without additional data requirements. Extensive experiments demonstrate that SEMU achieves competitive performance while significantly improving efficiency in terms of both data usage and the number of modified parameters.
Authors: Lingyi Wang, Rashed Shelim, Walid Saad, Naren Ramakrishnan
Abstract: Imagination in world models is crucial for enabling agents to learn long-horizon policy in a sample-efficient manner. Existing recurrent state-space model (RSSM)-based world models depend on single-step statistical inference to capture the environment dynamics, and, hence, they are unable to perform long-term imagination tasks due to the accumulation of prediction errors. Inspired by the dual-process theory of human cognition, we propose a novel dual-mind world model (DMWM) framework that integrates logical reasoning to enable imagination with logical consistency. DMWM is composed of two components: an RSSM-based System 1 (RSSM-S1) component that handles state transitions in an intuitive manner and a logic-integrated neural network-based System 2 (LINN-S2) component that guides the imagination process through hierarchical deep logical reasoning. The inter-system feedback mechanism is designed to ensure that the imagination process follows the logical rules of the real environment. The proposed framework is evaluated on benchmark tasks that require long-term planning from the DMControl suite. Extensive experimental results demonstrate that the proposed framework yields significant improvements in terms of logical coherence, trial efficiency, data efficiency and long-term imagination over the state-of-the-art world models.
Authors: Arvind Pillai, Dimitris Spathis, Subigya Nepal, Amanda C Collins, Daniel M Mackin, Michael V Heinz, Tess Z Griffin, Nicholas C Jacobson, Andrew Campbell
Abstract: Large language models (LLMs) show promise for health applications when combined with behavioral sensing data. Traditional approaches convert sensor data into text prompts, but this process is prone to errors, computationally expensive, and requires domain expertise. These challenges are particularly acute when processing extended time series data. While time series foundation models (TFMs) have recently emerged as powerful tools for learning representations from temporal data, bridging TFMs and LLMs remains challenging. Here, we present Time2Lang, a framework that directly maps TFM outputs to LLM representations without intermediate text conversion. Our approach first trains on synthetic data using periodicity prediction as a pretext task, followed by evaluation on mental health classification tasks. We validate Time2Lang on two longitudinal wearable and mobile sensing datasets: daily depression prediction using step count data (17,251 days from 256 participants) and flourishing classification based on conversation duration (46 participants over 10 weeks). Time2Lang maintains near constant inference times regardless of input length, unlike traditional prompting methods. The generated embeddings preserve essential time-series characteristics such as auto-correlation. Our results demonstrate that TFMs and LLMs can be effectively integrated while minimizing information loss and enabling performance transfer across these distinct modeling paradigms. To our knowledge, we are the first to integrate a TFM and an LLM for health, thus establishing a foundation for future research combining general-purpose large models for complex healthcare tasks.
Authors: Xiaoyu Yang, Jie Lu, En Yu
Abstract: The evolution of large-scale contrastive pre-training propelled by top-tier datasets has reached a transition point in the scaling law. Consequently, sustaining and enhancing a model's pre-training capabilities in drift environments have surfaced as a notable challenge. In this paper, we initially uncover that contrastive pre-training methods are significantly impacted by concept drift wherein distributions change unpredictably, resulting in notable biases in the feature space of the pre-trained model. Empowered by causal inference, we construct a structural causal graph to analyze the impact of concept drift to contrastive pre-training systemically, and propose the causal interventional contrastive objective. Upon achieving this, we devise a resilient contrastive pre-training approach to accommodate the data stream of concept drift, with simple and scalable implementation. Extensive experiments on various downstream tasks demonstrate our resilient contrastive pre-training effectively mitigates the bias stemming from the concept drift data stream. Codes are available at https://anonymous.4open.science/r/ResilientCL/.
Authors: Shruti Singh, Shantanu Kumar
Abstract: This study investigates the impact of gradient compression on distributed training performance, focusing on sparsification and quantization techniques, including top-k, DGC, and QSGD. In baseline experiments, random-k compression results in severe performance degradation, highlighting its inefficacy. In contrast, using top-k and DGC at 50 times compression yields performance improvements, reducing perplexity by up to 0.06 compared to baseline. Experiments across 1, 2, and 4 workers demonstrate that conservative sparsification can have a regularizing effect, especially for smaller models, while compression ratios above 5000 times impair performance, particularly for DGC. Communication times are reduced across all compression methods, with top-k and DGC decreasing communication to negligible levels at high compression ratios. However, increased computation times offset this efficiency for top-k due to sorting demands, making it less scalable than DGC or QSGD. In convergence tests, sparsification techniques show accelerated convergence, requiring fewer epochs than the baseline, which has implications for computational savings. Although precision trade-offs emerge, floating point errors are mitigated by compression. This study's findings underscore the need to tune hyperparameters specifically for each compression technique to achieve optimal model performance, especially in distributed training systems.
Authors: Guilherme S. Varela, Alberto Sardinha, Francisco S. Melo
Abstract: We investigate the problem of distributed training under partial observability, whereby cooperative multi-agent reinforcement learning agents (MARL) maximize the expected cumulative joint reward. We propose distributed value decomposition networks (DVDN) that generate a joint Q-function that factorizes into agent-wise Q-functions. Whereas the original value decomposition networks rely on centralized training, our approach is suitable for domains where centralized training is not possible and agents must learn by interacting with the physical environment in a decentralized manner while communicating with their peers. DVDN overcomes the need for centralized training by locally estimating the shared objective. We contribute with two innovative algorithms, DVDN and DVDN (GT), for the heterogeneous and homogeneous agents settings respectively. Empirically, both algorithms approximate the performance of value decomposition networks, in spite of the information loss during communication, as demonstrated in ten MARL tasks in three standard environments.
Authors: Che-Chia Chang, Chen-Yang Dai, Te-Sheng Lin, Ming-Chih Lai, Chieh-Hsin Lai
Abstract: We propose a physics-aware Consistency Training (CT) method that accelerates sampling in Diffusion Models with physical constraints. Our approach leverages a two-stage strategy: (1) learning the noise-to-data mapping via CT, and (2) incorporating physics constraints as a regularizer. Experiments on toy examples show that our method generates samples in a single step while adhering to the imposed constraints. This approach has the potential to efficiently solve partial differential equations (PDEs) using deep generative modeling.
Authors: Yong Lin, Shange Tang, Bohan Lyu, Jiayun Wu, Hongzhou Lin, Kaiyu Yang, Jia Li, Mengzhou Xia, Danqi Chen, Sanjeev Arora, Chi Jin
Abstract: We introduce Goedel-Prover, an open-source large language model (LLM) that achieves the state-of-the-art (SOTA) performance in automated formal proof generation for mathematical problems. The key challenge in this field is the scarcity of formalized math statements and proofs, which we tackle in the following ways. We train statement formalizers to translate the natural language math problems from Numina into formal language (Lean 4), creating a dataset of 1.64 million formal statements. LLMs are used to check that the formal statements accurately preserve the content of the original natural language problems. We then iteratively build a large dataset of formal proofs by training a series of provers. Each prover succeeds in proving many statements that the previous ones could not, and these new proofs are added to the training set for the next prover. The final prover outperforms all existing open-source models in whole-proof generation. On the miniF2F benchmark, it achieves a 57.6% success rate (Pass@32), exceeding the previous best open-source model by 7.6%. On PutnamBench, Goedel-Prover successfully solves 7 problems (Pass@512), ranking first on the leaderboard. Furthermore, it generates 29.7K formal proofs for Lean Workbook problems, nearly doubling the 15.7K produced by earlier works.
Authors: Thong Pham, Takashi Nicholas Maeda, Shohei Shimizu
Abstract: Causal additive models have been employed as tractable yet expressive frameworks for causal discovery involving hidden variables. State-of-the-art methodologies suggest that determining the causal relationship between a pair of variables is infeasible in the presence of an unobserved backdoor or an unobserved causal path. Contrary to this assumption, we theoretically show that resolving the causal direction is feasible in certain scenarios by incorporating two novel components into the theory. The first component introduces a novel characterization of regression sets within independence between regression residuals. The second component leverages conditional independence among the observed variables. We also provide a search algorithm that integrates these innovations and demonstrate its competitive performance against existing methods.
Authors: Daqian Shao, Thomas Kleine Buening, Marta Kwiatkowska
Abstract: We propose a general and unifying framework for causal Imitation Learning (IL) with hidden confounders that subsumes several existing confounded IL settings from the literature. Our framework accounts for two types of hidden confounders: (a) those observed by the expert, which thus influence the expert's policy, and (b) confounding noise hidden to both the expert and the IL algorithm. For additional flexibility, we also introduce a confounding noise horizon and time-varying expert-observable hidden variables. We show that causal IL in our framework can be reduced to a set of Conditional Moment Restrictions (CMRs) by leveraging trajectory histories as instruments to learn a history-dependent policy. We propose DML-IL, a novel algorithm that uses instrumental variable regression to solve these CMRs and learn a policy. We provide a bound on the imitation gap for DML-IL, which recovers prior results as special cases. Empirical evaluation on a toy environment with continues state-action spaces and multiple Mujoco tasks demonstrate that DML-IL outperforms state-of-the-art causal IL algorithms.
Authors: Tobias Fuchs, Florian Kalinke
Abstract: Real-world data is often ambiguous; for example, human annotation produces instances with multiple conflicting class labels. Partial-label learning (PLL) aims at training a classifier in this challenging setting, where each instance is associated with a set of candidate labels and one correct, but unknown, class label. A multitude of algorithms targeting this setting exists and, to enhance their prediction quality, several extensions that are applicable across a wide range of PLL methods have been introduced. While many of these extensions rely on heuristics, this article proposes a novel enhancing method that incrementally prunes candidate sets using conformal prediction. To work around the missing labeled validation set, which is typically required for conformal prediction, we propose a strategy that alternates between training a PLL classifier to label the validation set, leveraging these predicted class labels for calibration, and pruning candidate labels that are not part of the resulting conformal sets. In this sense, our method alternates between empirical risk minimization and candidate set pruning. We establish that our pruning method preserves the conformal validity with respect to the unknown ground truth. Our extensive experiments on artificial and real-world data show that the proposed approach significantly improves the test set accuracies of several state-of-the-art PLL classifiers.
Authors: Aya Kayal, Sattar Vakili, Laura Toni, Alberto Bernacchia
Abstract: Reinforcement Learning (RL) problems are being considered under increasingly more complex structures. While tabular and linear models have been thoroughly explored, the analytical study of RL under nonlinear function approximation, especially kernel-based models, has recently gained traction for their strong representational capacity and theoretical tractability. In this context, we examine the question of statistical efficiency in kernel-based RL within the reward-free RL framework, specifically asking: how many samples are required to design a near-optimal policy? Existing work addresses this question under restrictive assumptions about the class of kernel functions. We first explore this question by assuming a generative model, then relax this assumption at the cost of increasing the sample complexity by a factor of H, the length of the episode. We tackle this fundamental problem using a broad class of kernels and a simpler algorithm compared to prior work. Our approach derives new confidence intervals for kernel ridge regression, specific to our RL setting, which may be of broader applicability. We further validate our theoretical findings through simulations.
Authors: Mengyang Li
Abstract: The prevalence of noisy labels in real-world datasets poses a significant impediment to the effective deployment of deep learning models. While meta-learning strategies have emerged as a promising approach for addressing this challenge, existing methods often suffer from limited transferability and task-specific designs. This paper introduces TMLC-Net, a novel Transferable Meta-Learner for Correcting Noisy Labels, designed to overcome these limitations. TMLC-Net learns a general-purpose label correction strategy that can be readily applied across diverse datasets and model architectures without requiring extensive retraining or fine-tuning. Our approach integrates three core components: (1) Normalized Noise Perception, which captures and normalizes training dynamics to handle distribution shifts; (2) Time-Series Encoding, which models the temporal evolution of sample statistics using a recurrent neural network; and (3) Subclass Decoding, which predicts a corrected label distribution based on the learned representations. We conduct extensive experiments on benchmark datasets with various noise types and levels, demonstrating that TMLC-Net consistently outperforms state-of-the-art methods in terms of both accuracy and robustness to label noise. Furthermore, we analyze the transferability of TMLC-Net, showcasing its adaptability to new datasets and noise conditions, and establishing its potential as a broadly applicable solution for robust deep learning in noisy environments.
Authors: Nikita Morozov, Ian Maksimov, Daniil Tiapkin, Sergey Samsonov
Abstract: Generative Flow Networks (GFlowNets) are a family of generative models that learn to sample objects from a given probability distribution, potentially known up to a normalizing constant. Instead of working in the object space, GFlowNets proceed by sampling trajectories in an appropriately constructed directed acyclic graph environment, greatly relying on the acyclicity of the graph. In our paper, we revisit the theory that relaxes the acyclicity assumption and present a simpler theoretical framework for non-acyclic GFlowNets in discrete environments. Moreover, we provide various novel theoretical insights related to training with fixed backward policies, the nature of flow functions, and connections between entropy-regularized RL and non-acyclic GFlowNets, which naturally generalize the respective concepts and theoretical results from the acyclic setting. In addition, we experimentally re-examine the concept of loss stability in non-acyclic GFlowNet training, as well as validate our own theoretical findings.
Authors: Yuzhu Chen, Yingjie Wang, Shi Fu, Li Shen, Yongcheng Jing, Xinmei Tian, Dacheng Tao
Abstract: This paper studies the crucial impact of initialization on the convergence properties of Low-Rank Adaptation (LoRA). We theoretically demonstrate that random initialization, a widely used schema, will likely lead LoRA to random low-rank results, rather than the best low-rank result. While this issue can be mitigated by adjusting initialization towards a well-informed direction, it relies on prior knowledge of the target, which is typically unknown in real-world scenarios. To approximate this well-informed initial direction, we propose High-Rank Preheating (HRP), which fine-tunes high-rank LoRA for a few steps and uses the singular value decomposition of the preheated result as a superior initialization. HRP initialization is theory-supported to combine the convergence strengths of high-rank LoRA and the generalization strengths of low-rank LoRA. Extensive experiments demonstrate that HRP significantly enhances LoRA's effectiveness across various models and tasks, achieving performance comparable to full-parameter fine-tuning and outperforming other initialization strategies.
Authors: Tolulope Ale, Nicole-Jeanne Schlegel, Vandana P. Janeja
Abstract: The focus of our work is improving the interpretability of anomalies in climate models and advancing our understanding of Arctic melt dynamics. The Arctic and Antarctic ice sheets are experiencing rapid surface melting and increased freshwater runoff, contributing significantly to global sea level rise. Understanding the mechanisms driving snowmelt in these regions is crucial. ERA5, a widely used reanalysis dataset in polar climate studies, offers extensive climate variables and global data assimilation. However, its snowmelt model employs an energy imbalance approach that may oversimplify the complexity of surface melt. In contrast, the Glacier Energy and Mass Balance (GEMB) model incorporates additional physical processes, such as snow accumulation, firn densification, and meltwater percolation/refreezing, providing a more detailed representation of surface melt dynamics. In this research, we focus on analyzing surface snowmelt dynamics of the Greenland Ice Sheet using feature attribution for anomalous melt events in ERA5 and GEMB models. We present a novel unsupervised attribution method leveraging counterfactual explanation method to analyze detected anomalies in ERA5 and GEMB. Our anomaly detection results are validated using MEaSUREs ground-truth data, and the attributions are evaluated against established feature ranking methods, including XGBoost, Shapley values, and Random Forest. Our attribution framework identifies the physics behind each model and the climate features driving melt anomalies. These findings demonstrate the utility of our attribution method in enhancing the interpretability of anomalies in climate models and advancing our understanding of Arctic melt dynamics.
Authors: Siddharth Viswanath, Hiren Madhu, Dhananjay Bhaskar, Jake Kovalic, Dave Johnson, Rex Ying, Christopher Tape, Ian Adelstein, Michael Perlmutter, Smita Krishnaswamy
Abstract: In this paper, we propose HiPoNet, an end-to-end differentiable neural network for regression, classification, and representation learning on high-dimensional point clouds. Single-cell data can have high dimensionality exceeding the capabilities of existing methods point cloud tailored for 3D data. Moreover, modern single-cell and spatial experiments now yield entire cohorts of datasets (i.e. one on every patient), necessitating models that can process large, high-dimensional point clouds at scale. Most current approaches build a single nearest-neighbor graph, discarding important geometric information. In contrast, HiPoNet forms higher-order simplicial complexes through learnable feature reweighting, generating multiple data views that disentangle distinct biological processes. It then employs simplicial wavelet transforms to extract multi-scale features - capturing both local and global topology. We empirically show that these components preserve topological information in the learned representations, and that HiPoNet significantly outperforms state-of-the-art point-cloud and graph-based models on single cell. We also show an application of HiPoNet on spatial transcriptomics datasets using spatial co-ordinates as one of the views. Overall, HiPoNet offers a robust and scalable solution for high-dimensional data analysis.
Authors: Mengchen Fan, Keren Li, Tianyun Zhang, Qing Tian, Baocheng Geng
Abstract: Distributed Learning (DL) enables the training of machine learning models across multiple devices, yet it faces challenges like non-IID data distributions and device capability disparities, which can impede training efficiency. Communication bottlenecks further complicate traditional Federated Learning (FL) setups. To mitigate these issues, we introduce the Personalized Federated Learning with Decentralized Selection Training (PFedDST) framework. PFedDST enhances model training by allowing devices to strategically evaluate and select peers based on a comprehensive communication score. This score integrates loss, task similarity, and selection frequency, ensuring optimal peer connections. This selection strategy is tailored to increase local personalization and promote beneficial peer collaborations to strengthen the stability and efficiency of the training process. Our experiments demonstrate that PFedDST not only enhances model accuracy but also accelerates convergence. This approach outperforms state-of-the-art methods in handling data heterogeneity, delivering both faster and more effective training in diverse and decentralized systems.
Authors: Wenbo Gong, Meyer Scetbon, Chao Ma, Edward Meeds
Abstract: Designing efficient optimizers for large language models (LLMs) with low-memory requirements and fast convergence is an important and challenging problem. This paper makes a step towards the systematic design of such optimizers through the lens of structured Fisher information matrix (FIM) approximation. We show that many state-of-the-art efficient optimizers can be viewed as solutions to FIM approximation (under the Frobenius norm) with specific structural assumptions. Building on these insights, we propose two design recommendations of practical efficient optimizers for LLMs, involving the careful selection of structural assumptions to balance generality and efficiency, and enhancing memory efficiency of optimizers with general structures through a novel low-rank extension framework. We demonstrate how to use each design approach by deriving new memory-efficient optimizers: Row and Column Scaled SGD (RACS) and Adaptive low-dimensional subspace estimation (Alice). Experiments on LLaMA pre-training (up to 1B parameters) validate the effectiveness, showing faster and better convergence than existing memory-efficient baselines and Adam with little memory overhead. Notably, Alice achieves better than 2x faster convergence over Adam, while RACS delivers strong performance on the 1B model with SGD-like memory.
Authors: Can Chen, Jun-Kun Wang
Abstract: The technique of "testing by betting" frames nonparametric sequential hypothesis testing as a multiple-round game, where a player bets on future observations that arrive in a streaming fashion, accumulates wealth that quantifies evidence against the null hypothesis, and rejects the null once the wealth exceeds a specified threshold while controlling the false positive error. Designing an online learning algorithm that achieves a small regret in the game can help rapidly accumulate the bettor's wealth, which in turn can shorten the time to reject the null hypothesis under the alternative $H_1$. However, many of the existing works employ the Online Newton Step (ONS) to update within a halved decision space to avoid a gradient explosion issue, which is potentially conservative for rapid wealth accumulation. In this paper, we introduce a novel strategy utilizing interior-point methods in optimization that allows updates across the entire interior of the decision space without the risk of gradient explosion. Our approach not only maintains strong statistical guarantees but also facilitates faster null hypothesis rejection in critical scenarios, overcoming the limitations of existing approaches.
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 \emph{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 \sysname, a method for \emph{training-aware} structured pruning. \sysname 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, \sysname surpasses ShearedLlama while requiring $5\times$ less training data during post-compression training.
Authors: Leyang Hu, Randall Balestriero
Abstract: The scaling of model size and data size has reshaped the paradigm of AI. As a result, the common protocol to leverage the latest models is to steer them towards a specific downstream task of interest through {\em fine-tuning}. Despite its importance, the main methods for fine-tuning remain limited to full or low-rank adapters--containing countless hyper-parameters and lacking interpretability. In this paper, we take a step back and demonstrate how novel and explainable post-training steering solutions can be derived theoretically from {\em spline operators}, a rich mathematical framing of Deep Networks that was recently developed. Our method--coined \textbf{Curvature Tuning (CT)}--has a single parameter that provably modulates the curvature of the model's decision boundary henceforth allowing training-free steering. This makes CT both more efficient and interpretable than conventional fine-tuning methods. We empirically validate its effectiveness in improving generalization and robustness of pretrained models. For example, CT improves out-of-distribution transfer performances of ResNet-18/50 by 2.57\%/1.74\% across seventeen downstream datasets, and improves RobustBench robust accuracy by 11.76\%/348.44\%. Additionally, we apply CT to ReLU-based Swin-T/S, improving their generalization on nine downstream datasets by 2.43\%/3.33\%. Our code is available at \href{https://github.com/Leon-Leyang/curvature-tuning}{https://github.com/Leon-Leyang/curvature-tuning}.
URLs: https://github.com/Leon-Leyang/curvature-tuning, https://github.com/Leon-Leyang/curvature-tuning
Authors: Chen Wang, Xiaokai Wei, Yexi Jiang, Frank Ong, Kevin Gao, Xiao Yu, Zheng Hui, Se-eun Yoon, Philip Yu, Michelle Gong
Abstract: With the vast and dynamic user-generated content on Roblox, creating effective game recommendations requires a deep understanding of game content. Traditional recommendation models struggle with the inconsistent and sparse nature of game text features such as titles and descriptions. Recent advancements in large language models (LLMs) offer opportunities to enhance recommendation systems by analyzing in-game text data. This paper addresses two challenges: generating high-quality, structured text features for games without extensive human annotation, and validating these features to ensure they improve recommendation relevance. We propose an approach that extracts in-game text and uses LLMs to infer attributes such as genre and gameplay objectives from raw player interactions. Additionally, we introduce an LLM-based re-ranking mechanism to assess the effectiveness of the generated text features, enhancing personalization and user satisfaction. Beyond recommendations, our approach supports applications such as user engagement-based integrity detection, already deployed in production. This scalable framework demonstrates the potential of in-game text understanding to improve recommendation quality on Roblox and adapt recommendations to its unique, user-generated ecosystem.
Authors: Peng Huang, Shu Hu, Bo Peng, Jiashu Zhang, Hongtu Zhu, Xi Wu, Xin Wang
Abstract: MedSAM, a medical foundation model derived from the SAM architecture, has demonstrated notable success across diverse medical domains. However, its clinical application faces two major challenges: the dependency on labor-intensive manual prompt generation, which imposes a significant burden on clinicians, and the absence of semantic labeling in the generated segmentation masks for organs or lesions, limiting its practicality for non-expert users. To address these limitations, we propose AutoMedSAM, an end-to-end framework derived from SAM, designed to enhance usability and segmentation performance. AutoMedSAM retains MedSAM's image encoder and mask decoder structure while introducing a novel diffusion-based class prompt encoder. The diffusion-based encoder employs a dual-decoder structure to collaboratively generate prompt embeddings guided by sparse and dense prompt definitions. These embeddings enhance the model's ability to understand and process clinical imagery autonomously. With this encoder, AutoMedSAM leverages class prompts to embed semantic information into the model's predictions, transforming MedSAM's semi-automated pipeline into a fully automated workflow. Furthermore, AutoMedSAM employs an uncertainty-aware joint optimization strategy during training to effectively inherit MedSAM's pre-trained knowledge while improving generalization by integrating multiple loss functions. Experimental results across diverse datasets demonstrate that AutoMedSAM achieves superior performance while broadening its applicability to both clinical settings and non-expert users. Code is available at https://github.com/HP-ML/AutoPromptMedSAM.git.
Authors: Runyao Yu, Yuchen Tao, Fabian Leimgruber, Tara Esterl, Jochen L. Cremer
Abstract: Efficient and reliable probabilistic prediction of intraday electricity prices is essential to manage market uncertainties and support robust trading strategies. However, current methods often suffer from parameter inefficiencies, as they fail to fully exploit the potential of modeling interdependencies between bids and offers in the orderbook, requiring a large number of parameters for representation learning. Furthermore, these methods face the quantile crossing issue, where upper quantiles fall below the lower quantiles, resulting in unreliable probabilistic predictions. To address these two challenges, we propose an encoding method called OrderFusion and design a hierarchical multi-quantile head. The OrderFusion encodes the orderbook into a 2.5D representation, which is processed by a tailored jump cross-attention backbone to capture the interdependencies of bids and offers, enabling parameter-efficient learning. The head sets the median quantile as an anchor and predicts multiple quantiles hierarchically, ensuring reliability by enforcing monotonicity between quantiles through non-negative functions. Extensive experiments and ablation studies are conducted on four price indices: 60-min ID3, 60-min ID1, 15-min ID3, and 15-min ID1 using the German orderbook over three years to ensure a fair evaluation. The results confirm that our design choices improve overall performance, offering a parameter-efficient and reliable solution for probabilistic intraday price prediction.
Authors: Sen Yan, Etienne Goffinet, Fabrizio Gabellieri, Ryan Young, Lydia Gkoura, Laurence Jennings, Filippo Castiglione, Thomas Launey
Abstract: Nuclear Magnetic Resonance (NMR) spectroscopy is a crucial analytical technique used for molecular structure elucidation, with applications spanning chemistry, biology, materials science, and medicine. However, the frequency resolution of NMR spectra is limited by the "field strength" of the instrument. High-field NMR instruments provide high-resolution spectra but are prohibitively expensive, whereas lower-field instruments offer more accessible, but lower-resolution, results. This paper introduces an AI-driven approach that not only enhances the frequency resolution of NMR spectra through super-resolution techniques but also provides multi-scale functionality. By leveraging a diffusion model, our method can reconstruct high-field spectra from low-field NMR data, offering flexibility in generating spectra at varying magnetic field strengths. These reconstructions are comparable to those obtained from high-field instruments, enabling finer spectral details and improving molecular characterization. To date, our approach is one of the first to overcome the limitations of instrument field strength, achieving NMR super-resolution through AI. This cost-effective solution makes high-resolution analysis accessible to more researchers and industries, without the need for multimillion-dollar equipment.
Authors: Jinyu Xiang, Jiayi Zhang, Zhaoyang Yu, Fengwei Teng, Jinhao Tu, Xinbing Liang, Sirui Hong, Chenglin Wu, Yuyu Luo
Abstract: Well-designed prompts are crucial for enhancing Large language models' (LLMs) reasoning capabilities while aligning their outputs with task requirements across diverse domains. However, manually designed prompts require expertise and iterative experimentation. While existing prompt optimization methods aim to automate this process, they rely heavily on external references such as ground truth or by humans, limiting their applicability in real-world scenarios where such data is unavailable or costly to obtain. To address this, we propose Self-Supervised Prompt Optimization (SPO), a cost-efficient framework that discovers effective prompts for both closed and open-ended tasks without requiring external reference. Motivated by the observations that prompt quality manifests directly in LLM outputs and LLMs can effectively assess adherence to task requirements, we derive evaluation and optimization signals purely from output comparisons. Specifically, SPO selects superior prompts through pairwise output comparisons evaluated by an LLM evaluator, followed by an LLM optimizer that aligns outputs with task requirements. Extensive experiments demonstrate that SPO outperforms state-of-the-art prompt optimization methods, achieving comparable or superior results with significantly lower costs (e.g., 1.1% to 5.6% of existing methods) and fewer samples (e.g., three samples). The code is available at https://github.com/geekan/MetaGPT.
Authors: Yanming Guo, Xiao Qian, Kevin Credit, Jin Ma
Abstract: Accurate greenhouse gas (GHG) emission reporting is critical for governments, businesses, and investors. However, adoption remains limited particularly among small and medium enterprises due to high implementation costs, fragmented emission factor databases, and a lack of robust sector classification methods. To address these challenges, we introduce Group Reasoning Emission Estimation Networks (GREEN), an AI-driven carbon accounting framework that standardizes enterprise-level emission estimation, constructs a large-scale benchmark dataset, and leverages a novel reasoning approach with large language models (LLMs). Specifically, we compile textual descriptions for 20,850 companies with validated North American Industry Classification System (NAICS) labels and align these with an economic model of carbon intensity factors. By reframing sector classification as an information retrieval task, we fine-tune Sentence-BERT models using a contrastive learning loss. To overcome the limitations of single-stage models in handling thousands of hierarchical categories, we propose a Group Reasoning method that ensembles LLM classifiers based on the natural NAICS ontology, decomposing the task into multiple sub-classification steps. We theoretically prove that this approach reduces classification uncertainty and computational complexity. Experiments on 1,114 NAICS categories yield state-of-the-art performance (83.68% Top-1, 91.47% Top-10 accuracy), and case studies on 20 companies report a mean absolute percentage error (MAPE) of 45.88%. The project is available at: https://huggingface.co/datasets/Yvnminc/ExioNAICS.
Authors: Jinluan Yang, Dingnan Jin, Anke Tang, Li Shen, Didi Zhu, Zhengyu Chen, Daixin Wang, Qing Cui, Zhiqiang Zhang, Jun Zhou, Fei Wu, Kun Kuang
Abstract: Achieving balanced alignment of large language models (LLMs) in terms of Helpfulness, Honesty, and Harmlessness (3H optimization) constitutes a cornerstone of responsible AI, with existing methods like data mixture strategies facing limitations including reliance on expert knowledge and conflicting optimization signals. While model merging offers a promising alternative by integrating specialized models, its potential for 3H optimization remains underexplored. This paper establishes the first comprehensive benchmark for model merging in 3H-aligned LLMs, systematically evaluating 15 methods (12 training-free merging and 3 data mixture techniques) across 10 datasets associated with 5 annotation dimensions, 2 LLM families, and 2 training paradigms. Our analysis reveals three pivotal insights: (i) previously overlooked collaborative/conflicting relationships among 3H dimensions, (ii) the consistent superiority of model merging over data mixture approaches in balancing alignment trade-offs, and (iii) the critical role of parameter-level conflict resolution through redundant component pruning and outlier mitigation. Building on these findings, we propose R-TSVM, a Reweighting-enhanced Task Singular Vector Merging method that incorporates outlier-aware parameter weighting and sparsity-adaptive rank selection strategies adapted to the heavy-tailed parameter distribution and sparsity for LLMs, further improving LLM alignment across multiple evaluations. Our models will be available at https://huggingface.co/Jinluan.
Authors: Xuefeng Liu, Songhao Jiang, Rick Stevens
Abstract: Drug optimization has become increasingly crucial in light of fast-mutating virus strains and drug-resistant cancer cells. Nevertheless, it remains challenging as it necessitates retaining the beneficial properties of the original drug while simultaneously enhancing desired attributes beyond its scope. In this work, we aim to tackle this challenge by introducing ScaffoldGPT, a novel Large Language Model (LLM) designed for drug optimization based on molecular scaffolds. Our work comprises three key components: (1) A three-stage drug optimization approach that integrates pretraining, finetuning, and decoding optimization. (2) A uniquely designed two-phase incremental training approach for pre-training the drug optimization LLM-based generator on molecule scaffold with enhanced performance. (3) A token-level decoding optimization strategy, TOP-N, that enabling controlled, reward-guided generation using pretrained/finetuned LLMs. Finally, by conducting a comprehensive evaluation on COVID and cancer benchmarks, we demonstrate that SCAFFOLDGPT outperforms the competing baselines in drug optimization benchmarks, while excelling in preserving the original functional scaffold and enhancing desired properties.
Authors: Lirong Wu, Yunfan Liu, Haitao Lin, Yufei Huang, Guojiang Zhao, Zhifeng Gao, Stan Z. Li
Abstract: The proteins that exist today have been optimized over billions of years of natural evolution, during which nature creates random mutations and selects them. The discovery of functionally promising mutations is challenged by the limited evolutionary accessible regions, i.e., only a small region on the fitness landscape is beneficial. There have been numerous priors used to constrain protein evolution to regions of landscapes with high-fitness variants, among which the change in binding free energy (DDG) of protein complexes upon mutations is one of the most commonly used priors. However, the huge mutation space poses two challenges: (1) how to improve the efficiency of DDG prediction for fast mutation screening; and (2) how to explain mutation preferences and efficiently explore accessible evolutionary regions. To address these challenges, we propose a lightweight DDG predictor (Light-DDG), which adopts a structure-aware Transformer as the backbone and enhances it by knowledge distilled from existing powerful but computationally heavy DDG predictors. Additionally, we augmented, annotated, and released a large-scale dataset containing millions of mutation data for pre-training Light-DDG. We find that such a simple yet effective Light-DDG can serve as a good unsupervised antibody optimizer and explainer. For the target antibody, we propose a novel Mutation Explainer to learn mutation preferences, which accounts for the marginal benefit of each mutation per residue. To further explore accessible evolutionary regions, we conduct preference-guided antibody optimization and evaluate antibody candidates quickly using Light-DDG to identify desirable mutations.
Authors: Chenao Li, Shuo Yan, Enyan Dai
Abstract: Enzyme-catalyzed protein cleavage is essential for many biological functions. Accurate prediction of cleavage sites can facilitate various applications such as drug development, enzyme design, and a deeper understanding of biological mechanisms. However, most existing models are restricted to an individual enzyme, which neglects shared knowledge of enzymes and fails generalize to novel enzymes. Thus, we introduce a unified protein cleavage site predictor named {\method}, which can generalize across diverse enzymes. To enhance the enzyme encoding for the protein cleavage site prediction, {\method} employs a novel biochemically-informed model architecture along with active-site knowledge of proteolytic enzymes. Extensive experiments demonstrate that {\method} achieves high accuracy in predicting cleavage sites across a range of proteolytic enzymes, including unseen enzymes. The code is available in https://anonymous.4open.science/r/UniZyme-4A67.
Authors: Shunxian Gu, Chaoqun You, Deke Guo, Zhihao Qu, Bangbang Ren, Zaipeng Xie, Lailong Luo
Abstract: Analytic federated learning (AFL) which updates model weights only once by using closed-form least-square (LS) solutions can reduce abundant training time in gradient-free federated learning (FL). The current AFL framework cannot support deep neural network (DNN) training, which hinders its implementation on complex machine learning tasks. Meanwhile, it overlooks the heterogeneous data distribution problem that restricts the single global model from performing well on each client's task. To overcome the first challenge, we propose an AFL framework, namely FedACnnL, in which we resort to a novel local analytic learning method (ACnnL) and model the training of each layer as a distributed LS problem. For the second challenge, we propose an analytic personalized federated meta-learning framework, namely pFedACnnL, which is inherited from FedACnnL. In pFedACnnL, clients with similar data distribution share a common robust global model for fast adapting it to local tasks in an analytic manner. FedACnnL is theoretically proven to require significantly shorter training time than the conventional zeroth-order (i.e. gradient-free) FL frameworks on DNN training while the reduction ratio is $98\%$ in the experiment. Meanwhile, pFedACnnL achieves state-of-the-art (SOTA) model performance in most cases of convex and non-convex settings, compared with the previous SOTA frameworks.
Authors: Abdoljalil Addeh, Karen Ardila, Rebecca J Williams, G. Bruce Pike, M. Ethan MacDonald
Abstract: In many pediatric fMRI studies, cardiac signals are often missing or of poor quality. A tool to extract Heart Rate Variation (HRV) waveforms directly from fMRI data, without the need for peripheral recording devices, would be highly beneficial. We developed a machine learning framework to accurately reconstruct HRV for pediatric applications. A hybrid model combining one-dimensional Convolutional Neural Networks (1D-CNN) and Gated Recurrent Units (GRU) analyzed BOLD signals from 628 ROIs, integrating past and future data. The model achieved an 8% improvement in HRV accuracy, as evidenced by enhanced performance metrics. This approach eliminates the need for peripheral photoplethysmography devices, reduces costs, and simplifies procedures in pediatric fMRI. Additionally, it improves the robustness of pediatric fMRI studies, which are more sensitive to physiological and developmental variations than those in adults.
Authors: Adil Soubki, John Murzaku, Peter Zeng, Owen Rambow
Abstract: The NLP community has broadly focused on text-only approaches of cognitive state tasks, but audio can provide vital missing cues through prosody. We posit that text-to-speech models learn to track aspects of cognitive state in order to produce naturalistic audio, and that the signal audio models implicitly identify is orthogonal to the information that language models exploit. We present Synthetic Audio Data fine-tuning (SAD), a framework where we show that 7 tasks related to cognitive state modeling benefit from multimodal training on both text and zero-shot synthetic audio data from an off-the-shelf TTS system. We show an improvement over the text-only modality when adding synthetic audio data to text-only corpora. Furthermore, on tasks and corpora that do contain gold audio, we show our SAD framework achieves competitive performance with text and synthetic audio compared to text and gold audio.
Authors: Chris Foulon, Robert Gray, James K. Ruffle, Jonathan Best, Tianbo Xu, Henry Watkins, Jane Rondina, Guilherme Pombo, Dominic Giles, Paul Wright, Marcela Ovando-Tellez, H. Rolf J\"ager, Jorge Cardoso, Sebastien Ourselin, Geraint Rees, Parashkev Nachev
Abstract: Ischaemic stroke, a leading cause of death and disability, critically relies on neuroimaging for characterising the anatomical pattern of injury. Diffusion-weighted imaging (DWI) provides the highest expressivity in ischemic stroke but poses substantial challenges for automated lesion segmentation: susceptibility artefacts, morphological heterogeneity, age-related comorbidities, time-dependent signal dynamics, instrumental variability, and limited labelled data. Current U-Net-based models therefore underperform, a problem accentuated by inadequate evaluation metrics that focus on mean performance, neglecting anatomical, subpopulation, and acquisition-dependent variability. Here, we present a high-performance DWI lesion segmentation tool addressing these challenges through optimized vision transformer-based architectures, integration of 3563 annotated lesions from multi-site data, and algorithmic enhancements, achieving state-of-the-art results. We further propose a novel evaluative framework assessing model fidelity, equity (across demographics and lesion subtypes), anatomical precision, and robustness to instrumental variability, promoting clinical and research utility. This work advances stroke imaging by reconciling model expressivity with domain-specific challenges and redefining performance benchmarks to prioritize equity and generalizability, critical for personalized medicine and mechanistic research.
Authors: Guancheng Qiu, Mathieu Tanneau, Pascal Van Hentenryck
Abstract: The nonlinear, non-convex AC Optimal Power Flow (AC-OPF) problem is fundamental for power systems operations. The intrinsic complexity of AC-OPF has fueled a growing interest in the development of optimization proxies for the problem, i.e., machine learning models that predict high-quality, close-to-optimal solutions. More recently, dual conic proxy architectures have been proposed, which combine machine learning and convex relaxations of AC-OPF, to provide valid certificates of optimality using learning-based methods. Building on this methodology, this paper proposes, for the first time, a dual conic proxy architecture for the semidefinite (SDP) relaxation of AC-OPF problems. Although the SDP relaxation is stronger than the second-order cone relaxation considered in previous work, its practical use has been hindered by its computational cost. The proposed method combines a neural network with a differentiable dual completion strategy that leverages the structure of the dual SDP problem. This approach guarantees dual feasibility, and therefore valid dual bounds, while providing orders of magnitude of speedups compared to interior-point algorithms. The paper also leverages self-supervised learning, which alleviates the need for time-consuming data generation and allows to train the proposed models efficiently. Numerical experiments are presented on several power grid benchmarks with up to 500 buses. The results demonstrate that the proposed SDP-based proxies can outperform weaker conic relaxations, while providing several orders of magnitude speedups compared to a state-of-the-art interior-point SDP solver.
Authors: Luben M. C. Cabezas, Vagner S. Santos, Thiago R. Ramos, Rafael Izbicki
Abstract: Conformal prediction methods create prediction bands with distribution-free guarantees but do not explicitly capture epistemic uncertainty, which can lead to overconfident predictions in data-sparse regions. Although recent conformal scores have been developed to address this limitation, they are typically designed for specific tasks, such as regression or quantile regression. Moreover, they rely on particular modeling choices for epistemic uncertainty, restricting their applicability. We introduce $\texttt{EPICSCORE}$, a model-agnostic approach that enhances any conformal score by explicitly integrating epistemic uncertainty. Leveraging Bayesian techniques such as Gaussian Processes, Monte Carlo Dropout, or Bayesian Additive Regression Trees, $\texttt{EPICSCORE}$ adaptively expands predictive intervals in regions with limited data while maintaining compact intervals where data is abundant. As with any conformal method, it preserves finite-sample marginal coverage. Additionally, it also achieves asymptotic conditional coverage. Experiments demonstrate its good performance compared to existing methods. Designed for compatibility with any Bayesian model, but equipped with distribution-free guarantees, $\texttt{EPICSCORE}$ provides a general-purpose framework for uncertainty quantification in prediction problems.
Authors: Pedro V\'elez, Luisa F. Polan\'ia, Yi Yang, Chuhan Zhang, Rishab Kabra, Anurag Arnab, Mehdi S. M. Sajjadi
Abstract: Diffusion models have revolutionized generative modeling, enabling unprecedented realism in image and video synthesis. This success has sparked interest in leveraging their representations for visual understanding tasks. While recent works have explored this potential for image generation, the visual understanding capabilities of video diffusion models remain largely uncharted. To address this gap, we systematically compare the same model architecture trained for video versus image generation, analyzing the performance of their latent representations on various downstream tasks including image classification, action recognition, depth estimation, and tracking. Results show that video diffusion models consistently outperform their image counterparts, though we find a striking range in the extent of this superiority. We further analyze features extracted from different layers and with varying noise levels, as well as the effect of model size and training budget on representation and generation quality. This work marks the first direct comparison of video and image diffusion objectives for visual understanding, offering insights into the role of temporal information in representation learning.
Authors: Zheng Yuan, Wenxin Jiang
Abstract: In data mining, when binary prediction rules are used to predict a binary outcome, many performance measures are used in a vast array of literature for the purposes of evaluation and comparison. Some examples include classification accuracy, precision, recall, F measures, and Jaccard index. Typically, these performance measures are only approximately estimated from a finite dataset, which may lead to findings that are not statistically significant. In order to properly quantify such statistical uncertainty, it is important to provide confidence intervals associated with these estimated performance measures. We consider statistical inference about general performance measures used in data mining, with both individual and joint confidence intervals. These confidence intervals are based on asymptotic normal approximations and can be computed fast, without needs to do bootstrap resampling. We study the finite sample coverage probabilities for these confidence intervals and also propose a `blurring correction' on the variance to improve the finite sample performance. This 'blurring correction' generalizes the plus-four method from binomial proportion to general performance measures used in data mining. Our framework allows multiple performance measures of multiple classification rules to be inferred simultaneously for comparisons.
Authors: Jeremy Kulcsar, Vyacheslav Kungurtsev, Georgios Korpas, Giulio Giaconi, William Shoosmith
Abstract: In this work we investigate the potential of solving the discrete Optimal Transport (OT) problem with entropy regularization in a federated learning setting. Recall that the celebrated Sinkhorn algorithm transforms the classical OT linear program into strongly convex constrained optimization, facilitating first order methods for otherwise intractably large problems. A common contemporary setting that remains an open problem as far as the application of Sinkhorn is the presence of data spread across clients with distributed inter-communication, either due to clients whose privacy is a concern, or simply by necessity of processing and memory hardware limitations. In this work we investigate various natural procedures, which we refer to as Federated Sinkhorn, that handle distributed environments where data is partitioned across multiple clients. We formulate the problem as minimizing the transport cost with an entropy regularization term, subject to marginal constraints, where block components of the source and target distribution vectors are locally known to clients corresponding to each block. We consider both synchronous and asynchronous variants as well as all-to-all and server-client communication topology protocols. Each procedure allows clients to compute local operations on their data partition while periodically exchanging information with others. We provide theoretical guarantees on convergence for the different variants under different possible conditions. We empirically demonstrate the algorithms performance on synthetic datasets and a real-world financial risk assessment application. The investigation highlights the subtle tradeoffs associated with computation and communication time in different settings and how they depend on problem size and sparsity.
Authors: Adriana Eufrosiana Bora, Pierre-Luc St-Charles, Mirko Bronzi, Ars\`ene Fansi Tchango, Bruno Rousseau, Kerrie Mengersen
Abstract: Despite over a decade of legislative efforts to address modern slavery in the supply chains of large corporations, the effectiveness of government oversight remains hampered by the challenge of scrutinizing thousands of statements annually. While Large Language Models (LLMs) can be considered a well established solution for the automatic analysis and summarization of documents, recognizing concrete modern slavery countermeasures taken by companies and differentiating those from vague claims remains a challenging task. To help evaluate and fine-tune LLMs for the assessment of corporate statements, we introduce a dataset composed of 5,731 modern slavery statements taken from the Australian Modern Slavery Register and annotated at the sentence level. This paper details the construction steps for the dataset that include the careful design of annotation specifications, the selection and preprocessing of statements, and the creation of high-quality annotation subsets for effective model evaluations. To demonstrate our dataset's utility, we propose a machine learning methodology for the detection of sentences relevant to mandatory reporting requirements set by the Australian Modern Slavery Act. We then follow this methodology to benchmark modern language models under zero-shot and supervised learning settings.
Authors: Kwanghee Choi, Eunjung Yeo, Kalvin Chang, Shinji Watanabe, David Mortensen
Abstract: Allophony refers to the variation in the phonetic realization of a phoneme based on its phonetic environment. Modeling allophones is crucial for atypical pronunciation assessment, which involves distinguishing atypical from typical pronunciations. However, recent phoneme classifier-based approaches often simplify this by treating various realizations as a single phoneme, bypassing the complexity of modeling allophonic variation. Motivated by the acoustic modeling capabilities of frozen self-supervised speech model (S3M) features, we propose MixGoP, a novel approach that leverages Gaussian mixture models to model phoneme distributions with multiple subclusters. Our experiments show that MixGoP achieves state-of-the-art performance across four out of five datasets, including dysarthric and non-native speech. Our analysis further suggests that S3M features capture allophonic variation more effectively than MFCCs and Mel spectrograms, highlighting the benefits of integrating MixGoP with S3M features.
Authors: Prashant Raina, Felix Taubner, Mathieu Tuli, Eu Wern Teh, Kevin Ferreira
Abstract: We present PrismAvatar: a 3D head avatar model which is designed specifically to enable real-time animation and rendering on resource-constrained edge devices, while still enjoying the benefits of neural volumetric rendering at training time. By integrating a rigged prism lattice with a 3D morphable head model, we use a hybrid rendering model to simultaneously reconstruct a mesh-based head and a deformable NeRF model for regions not represented by the 3DMM. We then distill the deformable NeRF into a rigged mesh and neural textures, which can be animated and rendered efficiently within the constraints of the traditional triangle rendering pipeline. In addition to running at 60 fps with low memory usage on mobile devices, we find that our trained models have comparable quality to state-of-the-art 3D avatar models on desktop devices.
Authors: Aditya Patwardhan, Vivek Vaidya, Ashish Kundu
Abstract: Generative AI (Gen AI) with large language models (LLMs) are being widely adopted across the industry, academia and government. Cybersecurity is one of the key sectors where LLMs can be and/or are already being used. There are a number of problems that inhibit the adoption of trustworthy Gen AI and LLMs in cybersecurity and such other critical areas. One of the key challenge to the trustworthiness and reliability of LLMs is: how consistent an LLM is in its responses? In this paper, we have analyzed and developed a formal definition of consistency of responses of LLMs. We have formally defined what is consistency of responses and then develop a framework for consistency evaluation. The paper proposes two approaches to validate consistency: self-validation, and validation across multiple LLMs. We have carried out extensive experiments for several LLMs such as GPT4oMini, GPT3.5, Gemini, Cohere, and Llama3, on a security benchmark consisting of several cybersecurity questions: informational and situational. Our experiments corroborate the fact that even though these LLMs are being considered and/or already being used for several cybersecurity tasks today, they are often inconsistent in their responses, and thus are untrustworthy and unreliable for cybersecurity.
Authors: Daniel Rodriguez-Cardenas, Alejandro Velasco, Denys Poshyvany
Abstract: Language Models (LLMs), such as transformer-based neural networks trained on billions of parameters, have become increasingly prevalent in software engineering (SE). These models, trained on extensive datasets that include code repositories, exhibit remarkable capabilities for SE tasks. However, evaluating their effectiveness poses significant challenges, primarily due to the potential overlap between the datasets used for training and those employed for evaluation. To address this issue, we introduce SnipGen, a comprehensive repository mining framework designed to leverage prompt engineering across various downstream tasks for code generation. SnipGen aims to mitigate data contamination by generating robust testbeds and crafting tailored data points to assist researchers and practitioners in evaluating LLMs for code-related tasks. In our exploratory study, SnipGen mined approximately 227K data points from 338K recent code changes in GitHub commits, focusing on method-level granularity. SnipGen features a collection of prompt templates that can be combined to create a Chain-of-Thought-like sequence of prompts, enabling a nuanced assessment of LLMs' code generation quality. By providing the mining tool, the methodology, and the dataset, SnipGen empowers researchers and practitioners to rigorously evaluate and interpret LLMs' performance in software engineering contexts.
Authors: Amy Yu, Erik Lebedev, Lincoln Everett, Xiaoxin Chen, Terry Chen
Abstract: This technical brief introduces Deep Agent, an advanced autonomous AI system designed to manage complex multi-phase tasks through a novel hierarchical task management architecture. The system's foundation is built on our Hierarchical Task DAG (HTDAG) framework, which dynamically decomposes high-level objectives into manageable sub-tasks while rigorously maintaining dependencies and execution coherence. Deep Agent advances beyond traditional agent systems through three key innovations: First, it implements a recursive two-stage planner-executor architecture that enables continuous task refinement and adaptation as circumstances change. Second, it features an Autonomous API & Tool Creation (AATC) system that automatically generates reusable components from UI interactions, substantially reducing operational costs for similar tasks. Third, it incorporates Prompt Tweaking Engine and Autonomous Prompt Feedback Learning components that optimize Large Language Model prompts for specific scenarios, enhancing both inference accuracy and operational stability. These components are integrated to form a service infrastructure that manages user contexts, handles complex task dependencies, and orchestrates end-to-end agentic workflow execution. Through this sophisticated architecture, Deep Agent establishes a novel paradigm in self-governing AI systems, demonstrating robust capability to independently handle intricate, multi-step tasks while maintaining consistent efficiency and reliability through continuous self-optimization.
Authors: Leonardo Berti, Bardh Prenkaj, Paola Velardi
Abstract: Financial markets are complex systems characterized by high statistical noise, nonlinearity, volatility, and constant evolution. Thus, modeling them is extremely hard. Here, we address the task of generating realistic and responsive Limit Order Book (LOB) market simulations, which are fundamental for calibrating and testing trading strategies, performing market impact experiments, and generating synthetic market data. Previous works lack realism, usefulness, and responsiveness of the generated simulations. To bridge this gap, we propose a novel TRAnsformer-based Denoising Diffusion Probabilistic Engine for LOB Simulations (TRADES). TRADES generates realistic order flows as time series conditioned on the state of the market, leveraging a transformer-based architecture that captures the temporal and spatial characteristics of high-frequency market data. There is a notable absence of quantitative metrics for evaluating generative market simulation models in the literature. To tackle this problem, we adapt the predictive score, a metric measured as an MAE, by training a stock price predictive model on synthetic data and testing it on real data. We compare TRADES with previous works on two stocks, reporting an x3.27 and x3.47 improvement over SoTA according to the predictive score, demonstrating that we generate useful synthetic market data for financial downstream tasks. Furthermore, we assess TRADES's market simulation realism and responsiveness, showing that it effectively learns the conditional data distribution and successfully reacts to an experimental agent, giving sprout to possible calibrations and evaluations of trading strategies and market impact experiments. We developed DeepMarket, the first open-source Python framework for market simulation with deep learning. In our repository, we include a synthetic LOB dataset composed of the TRADES's generated simulations.
Authors: Steven A. Lehr, Ketan S. Saichandran, Eddie Harmon-Jones, Nykko Vitali, Mahzarin R. Banaji
Abstract: Large Language Models (LLMs) show emergent patterns that mimic human cognition. We explore whether they also mirror other, less deliberative human psychological processes. Drawing upon classical theories of cognitive consistency, two preregistered studies tested whether GPT-4o changed its attitudes toward Vladimir Putin in the direction of a positive or negative essay it wrote about the Russian leader. Indeed, GPT displayed patterns of attitude change mimicking cognitive consistency effects in humans. Even more remarkably, the degree of change increased sharply when the LLM was offered an illusion of choice about which essay (positive or negative) to write. This result suggests that GPT-4o manifests a functional analog of humanlike selfhood, although how faithfully the chatbot's behavior reflects the mechanisms of human attitude change remains to be understood.
Authors: Xinyu Tian, Xiaotong Shen
Abstract: Accurate prediction with multimodal data-encompassing tabular, textual, and visual inputs or outputs-is fundamental to advancing analytics in diverse application domains. Traditional approaches often struggle to integrate heterogeneous data types while maintaining high predictive accuracy. We introduce Generative Distribution Prediction (GDP), a novel framework that leverages multimodal synthetic data generation-such as conditional diffusion models-to enhance predictive performance across structured and unstructured modalities. GDP is model-agnostic, compatible with any high-fidelity generative model, and supports transfer learning for domain adaptation. We establish a rigorous theoretical foundation for GDP, providing statistical guarantees on its predictive accuracy when using diffusion models as the generative backbone. By estimating the data-generating distribution and adapting to various loss functions for risk minimization, GDP enables accurate point predictions across multimodal settings. We empirically validate GDP on four supervised learning tasks-tabular data prediction, question answering, image captioning, and adaptive quantile regression-demonstrating its versatility and effectiveness across diverse domains.
Authors: Hanzaleh Akbarinodehi, Parsa Moradi, Mohammad Ali Maddah-Ali
Abstract: Motivated by emerging decentralized applications, the \emph{game of coding} framework has been recently introduced to address scenarios where the adversary's control over coded symbols surpasses the fundamental limits of traditional coding theory. Still, the reward mechanism available in decentralized systems, motivates the adversary to act rationally. While the decoder, as the data collector (DC), has an acceptance and rejection mechanism, followed by an estimation module, the adversary aims to maximize its utility, as an increasing function of (1) the chance of acceptance (to increase the reward), and (2) estimation error. On the other hand, the decoder also adjusts its acceptance rule to maximize its own utility, as (1) an increasing function of the chance of acceptance (to keep the system functional), (2) decreasing function of the estimation error. Prior works within this framework rely on the assumption that the game is complete, that is, both the DC and the adversary are fully aware of each other's utility functions. However, in practice, the decoder is often unaware of the utility of the adversary. To address this limitation, we develop an algorithm enabling the DC to commit to a strategy that achieves within the vicinity of the equilibrium, without knowledge of the adversary's utility function. Our approach builds on an observation that at the equilibrium, the relationship between the probability of acceptance and the mean squared error (MSE) follows a predetermined curve independent of the specific utility functions of the players. By exploiting this invariant relationship, the DC can iteratively refine its strategy based on observable parameters, converging to a near-optimal solution. We provide theoretical guarantees on sample complexity and accuracy of the proposed scheme.
Authors: Wei Kuang, Mihai Anitescu, Sen Na
Abstract: Given the ubiquity of streaming data, online algorithms have been widely used for parameter estimation, with second-order methods particularly standing out for their efficiency and robustness. In this paper, we study an online sketched Newton method that leverages a randomized sketching technique to perform an approximate Newton step in each iteration, thereby eliminating the computational bottleneck of second-order methods. While existing studies have established the asymptotic normality of sketched Newton methods, a consistent estimator of the limiting covariance matrix remains an open problem. We propose a fully online covariance matrix estimator that is constructed entirely from the Newton iterates and requires no matrix factorization. Compared to covariance estimators for first-order online methods, our estimator for second-order methods is batch-free. We establish the consistency and convergence rate of our estimator, and coupled with asymptotic normality results, we can then perform online statistical inference for the model parameters based on sketched Newton methods. We also discuss the extension of our estimator to constrained problems, and demonstrate its superior performance on regression problems as well as benchmark problems in the CUTEst set.
Authors: Jamie Burke
Abstract: The choroid, a highly vascular layer behind the retina, is an extension of the central nervous system and has parallels with the renal cortex, with blood flow far exceeding that of the brain and kidney. Thus, there has been growing interest of choroidal blood flow reflecting physiological status of systemic disease. Optical coherence tomography (OCT) enables high-resolution imaging of the choroid, but conventional analysis methods remain manual or semi-automatic, limiting reproducibility, standardisation and clinical utility. In this thesis, I develop several new methods to analyse the choroid in OCT image sequences, with each successive method improving on its predecessors. I first develop two semi-automatic approaches for choroid region (Gaussian Process Edge Tracing, GPET) and vessel (Multi-scale Median Cut Quantisation, MMCQ) analysis, which improve on manual approaches but remain user-dependent. To address this, I introduce DeepGPET, a deep learning-based region segmentation method which improves on execution time, reproducibility, and end-user accessibility, but lacks choroid vessel analysis and automatic feature measurement. Improving on this, I developed Choroidalyzer, a deep learning-based pipeline to segment the choroidal space and vessels and generate fully automatic, clinically meaningful and reproducible choroidal features. I provide rigorous evaluation of these four approaches and consider their potential clinical value in three applications into systemic health: OCTANE, assessing choroidal changes in renal transplant recipients and donors; PREVENT, exploring choroidal associations with Alzheimer's risk factors at mid-life; D-RISCii, assessing choroidal variation and feasibility of OCT in critical care. In short, this thesis contributes many open-source tools for standardised choroidal measurement and highlights the choroid's potential as a biomarker in systemic health.
Authors: Elvin Li, Zhengli Shang, Onat Gungor, Tajana Rosing
Abstract: The proliferation of IoT devices has significantly increased network vulnerabilities, creating an urgent need for effective Intrusion Detection Systems (IDS). Machine Learning-based IDS (ML-IDS) offer advanced detection capabilities but rely on labeled attack data, which limits their ability to identify unknown threats. Self-Supervised Learning (SSL) presents a promising solution by using only normal data to detect patterns and anomalies. This paper introduces SAFE, a novel framework that transforms tabular network intrusion data into an image-like format, enabling Masked Autoencoders (MAEs) to learn robust representations of network behavior. The features extracted by the MAEs are then incorporated into a lightweight novelty detector, enhancing the effectiveness of anomaly detection. Experimental results demonstrate that SAFE outperforms the state-of-the-art anomaly detection method, Scale Learning-based Deep Anomaly Detection method (SLAD), by up to 26.2% and surpasses the state-of-the-art SSL-based network intrusion detection approach, Anomal-E, by up to 23.5% in F1-score.
Authors: Blake A Myers, Matthew Q Hill, Veda Nandan Gandi, Thomas M Metz, Alice J O'Toole
Abstract: This study presents an investigation of four distinct approaches to long-term person identification using body shape. Unlike short-term re-identification systems that rely on temporary features (e.g., clothing), we focus on learning persistent body shape characteristics that remain stable over time. We introduce a body identification model based on a Vision Transformer (ViT) (Body Identification from Diverse Datasets, BIDDS) and on a Swin-ViT model (Swin-BIDDS). We also expand on previous approaches based on the Linguistic and Non-linguistic Core ResNet Identity Models (LCRIM and NLCRIM), but with improved training. All models are trained on a large and diverse dataset of over 1.9 million images of approximately 5k identities across 9 databases. Performance was evaluated on standard re-identification benchmark datasets (MARS, MSMT17, Outdoor Gait, DeepChange) and on an unconstrained dataset that includes images at a distance (from close-range to 1000m), at altitude (from an unmanned aerial vehicle, UAV), and with clothing change. A comparative analysis across these models provides insights into how different backbone architectures and input image sizes impact long-term body identification performance across real-world conditions.
Authors: Andreas Galanis, Leslie Ann Goldberg, Xusheng Zhang
Abstract: Consider a $k$-SAT formula $\Phi$ where every variable appears at most $d$ times, and let $\sigma$ be a satisfying assignment of $\Phi$ sampled proportionally to $e^{\beta m(\sigma)}$ where $m(\sigma)$ is the number of variables set to true and $\beta$ is a real parameter. Given $\Phi$ and $\sigma$, can we learn the value of $\beta$ efficiently? This problem falls into a recent line of works about single-sample ("one-shot") learning of Markov random fields. The $k$-SAT setting we consider here was recently studied by Galanis, Kandiros, and Kalavasis (SODA'24) where they showed that single-sample learning is possible when roughly $d\leq 2^{k/6.45}$ and impossible when $d\geq (k+1) 2^{k-1}$. Crucially, for their impossibility results they used the existence of unsatisfiable instances which, aside from the gap in $d$, left open the question of whether the feasibility threshold for one-shot learning is dictated by the satisfiability threshold of $k$-SAT formulas of bounded degree. Our main contribution is to answer this question negatively. We show that one-shot learning for $k$-SAT is infeasible well below the satisfiability threshold; in fact, we obtain impossibility results for degrees $d$ as low as $k^2$ when $\beta$ is sufficiently large, and bootstrap this to small values of $\beta$ when $d$ scales exponentially with $k$, via a probabilistic construction. On the positive side, we simplify the analysis of the learning algorithm and obtain significantly stronger bounds on $d$ in terms of $\beta$. In particular, for the uniform case $\beta\rightarrow 0$ that has been studied extensively in the sampling literature, our analysis shows that learning is possible under the condition $d\lesssim 2^{k/2}$. This is nearly optimal (up to constant factors) in the sense that it is known that sampling a uniformly-distributed satisfying assignment is NP-hard for $d\gtrsim 2^{k/2}$.
Authors: Girish A. Koushik, Diptesh Kanojia, Helen Treharne
Abstract: Social media platforms enable the propagation of hateful content across different modalities such as textual, auditory, and visual, necessitating effective detection methods. While recent approaches have shown promise in handling individual modalities, their effectiveness across different modality combinations remains unexplored. This paper presents a systematic analysis of fusion-based approaches for multimodal hate detection, focusing on their performance across video and image-based content. Our comprehensive evaluation reveals significant modality-specific limitations: while simple embedding fusion achieves state-of-the-art performance on video content (HateMM dataset) with a 9.9% points F1-score improvement, it struggles with complex image-text relationships in memes (Hateful Memes dataset). Through detailed ablation studies and error analysis, we demonstrate how current fusion approaches fail to capture nuanced cross-modal interactions, particularly in cases involving benign confounders. Our findings provide crucial insights for developing more robust hate detection systems and highlight the need for modality-specific architectural considerations. The code is available at https://github.com/gak97/Video-vs-Meme-Hate.
Authors: Quyu Kong, Yixuan Zhang, Yang Liu, Panrong Tong, Enqi Liu, Feng Zhou
Abstract: Temporal Point Processes (TPPs) have been widely used for event sequence modeling, but they often struggle to incorporate rich textual event descriptions effectively. Conversely, while Large Language Models (LLMs) have been shown remarkable capabilities in processing textual data, they lack mechanisms for handling temporal dynamics. To bridge this gap, we introduce Language-TPP, a unified framework that integrates TPPs with LLMs for enhanced event sequence modeling. Language-TPP introduces a novel temporal encoding mechanism that converts continuous time intervals into specialized byte-tokens, enabling seamless integration with standard LLM architectures. This approach allows Language-TPP to achieve state-of-the-art performance across multiple TPP tasks, including event time prediction, type prediction, and intensity estimation, on five datasets. Additionally, we demonstrate that incorporating temporal information significantly improves the quality of generated event descriptions.
Authors: Lingze Zhang, Ellie Pavlick
Abstract: An increasingly common practice is to train large language models (LLMs) using synthetic data. Often this synthetic data is produced by the same or similar LLMs as those it is being used to train. This raises the question of whether the synthetic data might in fact exacerbate certain "blindspots" by reinforcing heuristics that the LLM already encodes. In this paper, we conduct simulated experiments on the natural language inference (NLI) task with Llama-2-7B-hf models. We use MultiNLI as the general task and HANS, a targeted evaluation set designed to measure the presence of specific heuristic strategies for NLI, as our "blindspot" task. Our goal is to determine whether performance disparities between the general and blind spot tasks emerge. Our results indicate that synthetic data does not reinforce blindspots in the way we expected. Specifically, we see that, while fine-tuning with synthetic data doesn't necessarily reduce the use of the heuristic, it also does not make it worse as we hypothesized.
Authors: Masaki Adachi, Siu Lun Chau, Wenjie Xu, Anurag Singh, Michael A. Osborne, Krikamol Muandet
Abstract: We introduce Social Bayesian Optimization (SBO), a vote-efficient algorithm for consensus-building in collective decision-making. In contrast to single-agent scenarios, collective decision-making encompasses group dynamics that may distort agents' preference feedback, thereby impeding their capacity to achieve a social-influence-free consensus -- the most preferable decision based on the aggregated agent utilities. We demonstrate that under mild rationality axioms, reaching social-influence-free consensus using noisy feedback alone is impossible. To address this, SBO employs a dual voting system: cheap but noisy public votes (e.g., show of hands in a meeting), and more accurate, though expensive, private votes (e.g., one-to-one interview). We model social influence using an unknown social graph and leverage the dual voting system to efficiently learn this graph. Our theoretical findigns show that social graph estimation converges faster than the black-box estimation of agents' utilities, allowing us to reduce reliance on costly private votes early in the process. This enables efficient consensus-building primarily through noisy public votes, which are debiased based on the estimated social graph to infer social-influence-free feedback. We validate the efficacy of SBO across multiple real-world applications, including thermal comfort, team building, travel negotiation, and energy trading collaboration.
Authors: Abhinav Prakash Gahlot, Rafael Orozco, Felix J. Herrmann
Abstract: Geological Carbon Storage (GCS) is a key technology for achieving global climate goals by capturing and storing CO2 in deep geological formations. Its effectiveness and safety rely on accurate monitoring of subsurface CO2 migration using advanced time-lapse seismic imaging. A Digital Shadow framework integrates field data, including seismic and borehole measurements, to track CO2 saturation over time. Machine learning-assisted data assimilation techniques, such as generative AI and nonlinear ensemble Bayesian filtering, update a digital model of the CO2 plume while incorporating uncertainties in reservoir properties. Compared to 2D approaches, 3D monitoring enhances the spatial accuracy of GCS assessments, capturing the full extent of CO2 migration. This study extends the uncertainty-aware 2D Digital Shadow framework by incorporating 3D seismic imaging and reservoir modeling, improving decision-making and risk mitigation in CO2 storage projects.
Authors: Abhinav Prakash Gahlot, Felix J. Herrmann
Abstract: To meet climate targets, the IPCC underscores the necessity of technologies capable of removing gigatonnes of CO2 annually, with Geological Carbon Storage (GCS) playing a central role. GCS involves capturing CO2 and injecting it into deep geological formations for long-term storage, requiring precise monitoring to ensure containment and prevent leakage. Time-lapse seismic imaging is essential for tracking CO2 migration but often struggles to capture the complexities of multi-phase subsurface flow. Digital Shadows (DS), leveraging machine learning-driven data assimilation techniques such as nonlinear Bayesian filtering and generative AI, provide a more detailed, uncertainty-aware monitoring approach. By incorporating uncertainties in reservoir properties, DS frameworks improve CO2 migration forecasts, reducing risks in GCS operations. However, data assimilation depends on assumptions regarding reservoir properties, rock physics models, and initial conditions, which, if inaccurate, can compromise prediction reliability. This study demonstrates that augmenting forecast ensembles with diverse rock physics models mitigates the impact of incorrect assumptions and improves predictive accuracy, particularly in differentiating uniform versus patchy saturation models.
Authors: Sina Salimian, Gias Uddin, Most Husne Jahan, Shaina Raza
Abstract: Zero-shot LLMs are now also used for textual classification tasks, e.g., sentiment/emotion detection of a given input as a sentence/article. However, their performance can be suboptimal in such data annotation tasks. We introduce a novel technique Perceived Confidence Scoring (PCS) that evaluates LLM's confidence for its classification of an input by leveraging Metamorphic Relations (MRs). The MRs generate semantically equivalent yet textually mutated versions of the input. Following the principles of Metamorphic Testing (MT), the mutated versions are expected to have annotation labels similar to the input. By analyzing the consistency of LLM responses across these variations, PCS computes a confidence score based on the frequency of predicted labels. PCS can be used both for single LLM and multiple LLM settings (e.g., majority voting). We introduce an algorithm Perceived Differential Evolution (PDE) that determines the optimal weights assigned to the MRs and the LLMs for a classification task. Empirical evaluation shows PCS significantly improves zero-shot accuracy for Llama-3-8B-Instruct (4.96%) and Mistral-7B-Instruct-v0.3 (10.52%), with Gemma-2-9b-it showing a 9.39% gain. When combining all three models, PCS significantly outperforms majority voting by 7.75%.
Authors: Jaesik Yoon, Hyeonseo Cho, Doojin Baek, Yoshua Bengio, Sungjin Ahn
Abstract: Diffusion models have recently emerged as a powerful tool for planning. However, unlike Monte Carlo Tree Search (MCTS)-whose performance naturally improves with additional test-time computation (TTC), standard diffusion-based planners offer only limited avenues for TTC scalability. In this paper, we introduce Monte Carlo Tree Diffusion (MCTD), a novel framework that integrates the generative strength of diffusion models with the adaptive search capabilities of MCTS. Our method reconceptualizes denoising as a tree-structured process, allowing partially denoised plans to be iteratively evaluated, pruned, and refined. By selectively expanding promising trajectories while retaining the flexibility to revisit and improve suboptimal branches, MCTD achieves the benefits of MCTS such as controlling exploration-exploitation trade-offs within the diffusion framework. Empirical results on challenging long-horizon tasks show that MCTD outperforms diffusion baselines, yielding higher-quality solutions as TTC increases.
Authors: Pengyu Wang, Ying Fang, Xiaofei Li
Abstract: Reverberant speech, denoting the speech signal degraded by the process of reverberation, contains crucial knowledge of both anechoic source speech and room impulse response (RIR). This work proposes a variational Bayesian inference (VBI) framework with neural speech prior (VINP) for joint speech dereverberation and blind RIR identification. In VINP, a probabilistic signal model is constructed in the time-frequency (T-F) domain based on convolution transfer function (CTF) approximation. For the first time, we propose using an arbitrary discriminative dereverberation deep neural network (DNN) to predict the prior distribution of anechoic speech within a probabilistic model. By integrating both reverberant speech and the anechoic speech prior, VINP yields the maximum a posteriori (MAP) and maximum likelihood (ML) estimations of the anechoic speech spectrum and CTF filter, respectively. After simple transformations, the waveforms of anechoic speech and RIR are estimated. Moreover, VINP is effective for automatic speech recognition (ASR) systems, which sets it apart from most deep learning (DL)-based single-channel dereverberation approaches. Experiments on single-channel speech dereverberation demonstrate that VINP reaches an advanced level in most metrics related to human perception and displays unquestionable state-of-the-art (SOTA) performance in ASR-related metrics. For blind RIR identification, experiments indicate that VINP attains the SOTA level in blind estimation of reverberation time at 60 dB (RT60) and direct-to-reverberation ratio (DRR). Codes and audio samples are available online.
Authors: Ehsan Hallaji, Roozbeh Razavi-Far, Mehrdad Saif
Abstract: Advanced Persistent Threats (APTs) pose a significant security risk to organizations and industries. These attacks often lead to severe data breaches and compromise the system for a long time. Mitigating these sophisticated attacks is highly challenging due to the stealthy and persistent nature of APTs. Machine learning models are often employed to tackle this challenge by bringing automation and scalability to APT detection. Nevertheless, these intelligent methods are data-driven, and thus, highly affected by the quality and relevance of input data. This paper aims to analyze measurements considered when recording network traffic and conclude which features contribute more to detecting APT samples. To do this, we study the features associated with various APT cases and determine their importance using a machine learning framework. To ensure the generalization of our findings, several feature selection techniques are employed and paired with different classifiers to evaluate their effectiveness. Our findings provide insights into how APT detection can be enhanced in real-world scenarios.
Authors: Divake Kumar, Nastaran Darabi, Sina Tayebati, Amit Ranjan Trivedi
Abstract: Safety-critical perception systems require both reliable uncertainty quantification and principled abstention mechanisms to maintain safety under diverse operational conditions. We present a novel dual-threshold conformalization framework that provides statistically-guaranteed uncertainty estimates while enabling selective prediction in high-risk scenarios. Our approach uniquely combines a conformal threshold ensuring valid prediction sets with an abstention threshold optimized through ROC analysis, providing distribution-free coverage guarantees (\ge 1 - \alpha) while identifying unreliable predictions. Through comprehensive evaluation on CIFAR-100, ImageNet1K, and ModelNet40 datasets, we demonstrate superior robustness across camera and LiDAR modalities under varying environmental perturbations. The framework achieves exceptional detection performance (AUC: 0.993\to0.995) under severe conditions while maintaining high coverage (>90.0\%) and enabling adaptive abstention (13.5\%\to63.4\%\pm0.5) as environmental severity increases. For LiDAR-based perception, our approach demonstrates particularly strong performance, maintaining robust coverage (>84.5\%) while appropriately abstaining from unreliable predictions. Notably, the framework shows remarkable stability under heavy perturbations, with detection performance (AUC: 0.995\pm0.001) significantly outperforming existing methods across all modalities. Our unified approach bridges the gap between theoretical guarantees and practical deployment needs, offering a robust solution for safety-critical autonomous systems operating in challenging real-world conditions.
Authors: GaoFei Zhu, GangHua Lin, Xiao Yang, Cheng Zeng
Abstract: Solar filaments are one of the most prominent features observed on the Sun, and their evolutions are closely related to various solar activities, such as flares and coronal mass ejections. Real-time automated identification of solar filaments is the most effective approach to managing large volumes of data. Existing models of filament identification are characterized by large parameter sizes and high computational costs, which limit their future applications in highly integrated and intelligent ground-based and space-borne observation devices. Consequently, the design of more lightweight models will facilitate the advancement of intelligent observation equipment. In this study, we introduce Flat U-Net, a novel and highly efficient ultralightweight model that incorporates simplified channel attention (SCA) and channel self-attention (CSA) convolutional blocks for the segmentation of solar filaments in full-disk H$\alpha$ images. Feature information from each network layer is fully extracted to reconstruct interchannel feature representations. Each block effectively optimizes the channel features from the previous layer, significantly reducing parameters. The network architecture presents an elegant flattening, improving its efficiency, and simplifying the overall design. Experimental validation demonstrates that a model composed of pure SCAs achieves a precision of approximately 0.93, with dice similarity coefficient (DSC) and recall rates of 0.76 and 0.64, respectively, significantly outperforming the classical U-Net. Introducing a certain number of CSA blocks improves the DSC and recall rates to 0.82 and 0.74, respectively, which demonstrates a pronounced advantage, particularly concerning model weight size and detection effectiveness. The data set, models, and code are available as open-source resources.
Authors: Yunrui Guan, Krishnakumar Balasubramanian, Shiqian Ma
Abstract: We introduce the Riemannian Proximal Sampler, a method for sampling from densities defined on Riemannian manifolds. The performance of this sampler critically depends on two key oracles: the Manifold Brownian Increments (MBI) oracle and the Riemannian Heat-kernel (RHK) oracle. We establish high-accuracy sampling guarantees for the Riemannian Proximal Sampler, showing that generating samples with $\varepsilon$-accuracy requires $O(\log(1/\varepsilon))$ iterations in Kullback-Leibler divergence assuming access to exact oracles and $O(\log^2(1/\varepsilon))$ iterations in the total variation metric assuming access to sufficiently accurate inexact oracles. Furthermore, we present practical implementations of these oracles by leveraging heat-kernel truncation and Varadhan's asymptotics. In the latter case, we interpret the Riemannian Proximal Sampler as a discretization of the entropy-regularized Riemannian Proximal Point Method on the associated Wasserstein space. We provide preliminary numerical results that illustrate the effectiveness of the proposed methodology.
Authors: Yuyang Wu, Yifei Wang, Tianqi Du, Stefanie Jegelka, Yisen Wang
Abstract: Chain-of-thought (CoT) reasoning enhances the multi-step reasoning capabilities of large language models (LLMs) by breaking complex tasks into smaller, manageable sub-tasks. Researchers have been exploring ways to guide models to generate more complex CoT processes to improve the reasoning ability of LLMs, such as long CoT and the test-time scaling law. However, for most models and tasks, does an increase in CoT length consistently lead to improved reasoning accuracy? In this paper, we observe a nuanced relationship: as the number of reasoning steps increases, performance initially improves but eventually decreases. To understand this phenomenon, we provide a piece of evidence that longer reasoning processes are increasingly susceptible to noise. We theoretically prove the existence of an optimal CoT length and derive a scaling law for this optimal length based on model capability and task difficulty. Inspired by our theory, we conduct experiments on both synthetic and real world datasets and propose Length-filtered Vote to alleviate the effects of excessively long or short CoTs. Our findings highlight the critical need to calibrate CoT length to align with model capabilities and task demands, offering a principled framework for optimizing multi-step reasoning in LLMs.
Authors: Hoang-Son Tran, Vladimir Petrovic, Remi Bardenet, Subhroshekhar Ghosh
Abstract: Negative dependence is becoming a key driver in advancing learning capabilities beyond the limits of traditional independence. Recent developments have evidenced support towards negatively dependent systems as a learning paradigm in a broad range of fundamental machine learning challenges including optimization, sampling, dimensionality reduction and sparse signal recovery, often surpassing the performance of current methods based on statistical independence. The most popular negatively dependent model has been that of determinantal point processes (DPPs), which have their origins in quantum theory. However, other models, such as perturbed lattice models, strongly Rayleigh measures, zeros of random functions have gained salience in various learning applications. In this article, we review this burgeoning field of research, as it has developed over the past two decades or so. We also present new results on applications of DPPs to the parsimonious representation of neural networks. In the limited scope of the article, we mostly focus on aspects of this area to which the authors contributed over the recent years, including applications to Monte Carlo methods, coresets and stochastic gradient descent, stochastic networks, signal processing and connections to quantum computation. However, starting from basics of negative dependence for the uninitiated reader, extensive references are provided to a broad swath of related developments which could not be covered within our limited scope. While existing works and reviews generally focus on specific negatively dependent models (e.g. DPPs), a notable feature of this article is that it addresses negative dependence as a machine learning methodology as a whole. In this vein, it covers within its span an array of negatively dependent models and their applications well beyond DPPs, thereby putting forward a very general and rather unique perspective.
Authors: Yanxiao Hu, Ye Sheng, Jing Huang, Xiaoxin Xu, Yuyan Yang, Mingqiang Zhang, Yabei Wu, Caichao Ye, Jiong Yang, Wenqing Zhang
Abstract: Using machine learning (ML) to construct interatomic interactions and thus potential energy surface (PES) has become a common strategy for materials design and simulations. However, those current models of machine learning interatomic potential (MLIP) provide no relevant physical constrains, and thus may owe intrinsic out-of-domain difficulty which underlies the challenges of model generalizability and physical scalability. Here, by incorporating physics-informed Universal-Scaling law and nonlinearity-embedded interaction function, we develop a Super-linear MLIP with both Ultra-Small parameterization and greatly expanded expressive capability, named SUS2-MLIP. Due to the global scaling rooting in universal equation of state (UEOS), SUS2-MLIP not only has significantly-reduced parameters by decoupling the element space from coordinate space, but also naturally outcomes the out-of-domain difficulty and endows the potentials with inherent generalizability and scalability even with relatively small training dataset. The nonlinearity-enbeding transformation for interaction function expands the expressive capability and make the potentials super-linear. The SUS2-MLIP outperforms the state-of-the-art MLIP models with its exceptional computational efficiency especially for multiple-element materials and physical scalability in property prediction. This work not only presents a highly-efficient universal MLIP model but also sheds light on incorporating physical constraints into artificial-intelligence-aided materials simulation.
Authors: Navid Rajabi, Jana Kosecka
Abstract: In this work, we propose a modular approach for the Vision-Language Navigation (VLN) task by decomposing the problem into four sub-modules that use state-of-the-art Large Language Models (LLMs) and Vision-Language Models (VLMs) in a zero-shot setting. Given navigation instruction in natural language, we first prompt LLM to extract the landmarks and the order in which they are visited. Assuming the known model of the environment, we retrieve the top-k locations of the last landmark and generate $k$ path hypotheses from the starting location to the last landmark using the shortest path algorithm on the topological map of the environment. Each path hypothesis is represented by a sequence of panoramas. We then use dynamic programming to compute the alignment score between the sequence of panoramas and the sequence of landmark names, which match scores obtained from VLM. Finally, we compute the nDTW metric between the hypothesis that yields the highest alignment score to evaluate the path fidelity. We demonstrate superior performance compared to other approaches that use joint semantic maps like VLMaps \cite{vlmaps} on the complex R2R-Habitat \cite{r2r} instruction dataset and quantify in detail the effect of visual grounding on navigation performance.
Authors: Zilu Dong, Xiangqing Shen, Rui Xia
Abstract: As large language models continue to scale up, knowledge editing techniques that modify models' internal knowledge without full retraining have gained significant attention. MEMIT, a prominent batch editing algorithm, stands out for its capability to perform mass knowledge modifications. However, we uncover a critical limitation that MEMIT's editing efficacy significantly deteriorates when processing batches containing multiple edits sharing the same subject. Our analysis reveals that the root cause lies in MEMIT's key value modeling framework: When multiple facts with the same subject in a batch are modeled through MEMIT's key value mechanism, identical keys (derived from the shared subject) are forced to represent different values (corresponding to different knowledge), resulting in updates conflicts during editing. Addressing this issue, we propose MEMIT-Merge, an enhanced approach that merges value computation processes for facts sharing the same subject, effectively resolving the performance degradation in same-subject batch editing scenarios. Experimental results demonstrate that when MEMIT's edit success rate drops to around 50% at larger batch sizes, MEMIT-Merge maintains a success rate exceeding 90%, showcasing remarkable robustness to subject entity collisions.
Authors: Ziwei Wei, Shuming Wei, Qibin Zeng, Wanheng Lu, Huajun Liu, Kaiyang Zeng
Abstract: We have developed a Parallel Integrated Control and Training System, leveraging the deep reinforcement learning to dynamically adjust the control strategies in real time for scanning probe microscopy techniques.
Authors: Atharva Mehta, Shivam Chauhan, Amirbek Djanibekov, Atharva Kulkarni, Gus Xia, Monojit Choudhury
Abstract: The advent of Music-Language Models has greatly enhanced the automatic music generation capability of AI systems, but they are also limited in their coverage of the musical genres and cultures of the world. We present a study of the datasets and research papers for music generation and quantify the bias and under-representation of genres. We find that only 5.7% of the total hours of existing music datasets come from non-Western genres, which naturally leads to disparate performance of the models across genres. We then investigate the efficacy of Parameter-Efficient Fine-Tuning (PEFT) techniques in mitigating this bias. Our experiments with two popular models -- MusicGen and Mustango, for two underrepresented non-Western music traditions -- Hindustani Classical and Turkish Makam music, highlight the promises as well as the non-triviality of cross-genre adaptation of music through small datasets, implying the need for more equitable baseline music-language models that are designed for cross-cultural transfer learning.
Authors: Zican Dong, Junyi Li, Jinhao Jiang, Mingyu Xu, Wayne Xin Zhao, Bingning Wang, Weipeng Chen
Abstract: Large language models (LLMs) have gained extended context windows through scaling positional encodings and lightweight continual pre-training. However, this often leads to degraded performance on short-text tasks, while the reasons for this degradation remain insufficiently explored. In this work, we identify two primary factors contributing to this issue: distribution drift in hidden states and attention scores, and catastrophic forgetting during continual pre-training. To address these challenges, we propose Long Context Pre-training with Restoration Distillation (LongReD), a novel approach designed to mitigate short-text performance degradation through minimizing the distribution discrepancy between the extended and original models. Besides training on long texts, LongReD distills the hidden state of selected layers from the original model on short texts. Additionally, LongReD also introduces a short-to-long distillation, aligning the output distribution on short texts with that on long texts by leveraging skipped positional indices. Experiments on common text benchmarks demonstrate that LongReD effectively preserves the model's short-text performance while maintaining comparable or even better capacity to handle long texts than baselines.
Authors: Soumya Mukherjee, Bharath K. Sriperumbudur
Abstract: The ability to identify useful features or representations of the input data based on training data that achieves low prediction error on test data across multiple prediction tasks is considered the key to multitask learning success. In practice, however, one faces the issue of the choice of prediction tasks and the availability of test data from the chosen tasks while comparing the relative performance of different features. In this work, we develop a class of pseudometrics called Uniform Kernel Prober (UKP) for comparing features or representations learned by different statistical models such as neural networks when the downstream prediction tasks involve kernel ridge regression. The proposed pseudometric, UKP, between any two representations, provides a uniform measure of prediction error on test data corresponding to a general class of kernel ridge regression tasks for a given choice of a kernel without access to test data. Additionally, desired invariances in representations can be successfully captured by UKP only through the choice of the kernel function and the pseudometric can be efficiently estimated from $n$ input data samples with $O(\frac{1}{\sqrt{n}})$ estimation error. We also experimentally demonstrate the ability of UKP to discriminate between different types of features or representations based on their generalization performance on downstream kernel ridge regression tasks.
Authors: Lorenzo Croissant (CREST, FAIRPLAY, ENSAE)
Abstract: Despite the impressive progress in statistical Optimal Transport (OT) in recent years, there has been little interest in the study of the \emph{sequential learning} of OT. Surprisingly so, as this problem is both practically motivated and a challenging extension of existing settings such as linear bandits. This article considers (for the first time) the stochastic bandit problem of learning to solve generic Kantorovich and entropic OT problems from repeated interactions when the marginals are known but the cost is unknown. We provide $\tilde{\mathcal O}(\sqrt{T})$ regret algorithms for both problems by extending linear bandits on Hilbert spaces. These results provide a reduction to infinite-dimensional linear bandits. To deal with the dimension, we provide a method to exploit the intrinsic regularity of the cost to learn, yielding corresponding regret bounds which interpolate between $\tilde{\mathcal O}(\sqrt{T})$ and $\tilde{\mathcal O}(T)$.
Authors: Daisuke Kimura, Naoko Tajima, Toshiya Okazaki, Shun Muroga
Abstract: In this study, we propose Explainable Multimodal Machine Learning (EMML), which integrates the analysis of diverse data types (multimodal data) using factor analysis for feature extraction with Explainable AI (XAI), for carbon nanotube (CNT) fibers prepared from aqueous dispersions. This method is a powerful approach to elucidate the mechanisms governing material properties, where multi-stage fabrication conditions and multiscale structures have complex influences. Thus, in our case, this approach helps us understand how different processing steps and structures at various scales impact the final properties of CNT fibers. The analysis targeted structures ranging from the nanoscale to the macroscale, including aggregation size distributions of CNT dispersions and the effective length of CNTs. Furthermore, because some types of data were difficult to interpret using standard methods, challenging-to-interpret distribution data were analyzed using Negative Matrix Factorization (NMF) for extracting key features that determine the outcome. Contribution analysis with SHapley Additive exPlanations (SHAP) demonstrated that small, uniformly distributed aggregates are crucial for improving fracture strength, while CNTs with long effective lengths are significant factors for enhancing electrical conductivity. The analysis also identified thresholds and trends for these key factors to assist in defining the conditions needed to optimize CNT fiber properties. EMML is not limited to CNT fibers but can be applied to the design of other materials derived from nanomaterials, making it a useful tool for developing a wide range of advanced materials. This approach provides a foundation for advancing data-driven materials research.
Authors: Anh-Tien Nguyen, Duy Minh Ho Nguyen, Nghiem Tuong Diep, Trung Quoc Nguyen, Nhat Ho, Jacqueline Michelle Metsch, Miriam Cindy Maurer, Daniel Sonntag, Hanibal Bohnenberger, Anne-Christin Hauschild
Abstract: Whole slide pathology image classification presents challenges due to gigapixel image sizes and limited annotation labels, hindering model generalization. This paper introduces a prompt learning method to adapt large vision-language models for few-shot pathology classification. We first extend the Prov-GigaPath vision foundation model, pre-trained on 1.3 billion pathology image tiles, into a vision-language model by adding adaptors and aligning it with medical text encoders via contrastive learning on 923K image-text pairs. The model is then used to extract visual features and text embeddings from few-shot annotations and fine-tunes with learnable prompt embeddings. Unlike prior methods that combine prompts with frozen features using prefix embeddings or self-attention, we propose multi-granular attention that compares interactions between learnable prompts with individual image patches and groups of them. This approach improves the model's ability to capture both fine-grained details and broader context, enhancing its recognition of complex patterns across sub-regions. To further improve accuracy, we leverage (unbalanced) optimal transport-based visual-text distance to secure model robustness by mitigating perturbations that might occur during the data augmentation process. Empirical experiments on lung, kidney, and breast pathology modalities validate the effectiveness of our approach; thereby, we surpass several of the latest competitors and consistently improve performance across diverse architectures, including CLIP, PLIP, and Prov-GigaPath integrated PLIP. We release our implementations and pre-trained models at this MGPATH.
Authors: Vincent C. Scholz, P. S. Koutsourelakis
Abstract: We present a novel extension of the Weak Neural Variational Inference (WNVI) framework for probabilistic material property estimation that explicitly quantifies model errors in PDE-based inverse problems. Traditional approaches assume the correctness of all governing equations, including potentially unreliable constitutive laws, which can lead to biased estimates and misinterpretations. Our proposed framework addresses this limitation by distinguishing between reliable governing equations, such as conservation laws, and uncertain constitutive relationships. By treating all state variables as latent random variables, we enforce these equations through separate sets of residuals, leveraging a virtual likelihood approach with weighted residuals. This formulation not only identifies regions where constitutive laws break down but also improves robustness against model uncertainties without relying on a fully trustworthy forward model. We demonstrate the effectiveness of our approach in the context of elastography, showing that it provides a structured, interpretable, and computationally efficient alternative to traditional model error correction techniques. Our findings suggest that the proposed framework enhances the accuracy and reliability of material property estimation by offering a principled way to incorporate uncertainty in constitutive modeling.
Authors: Nurit Cohen-Inger, Yehonatan Elisha, Bracha Shapira, Lior Rokach, Seffi Cohen
Abstract: Large language models (LLMs) often appear to excel on public benchmarks, but these high scores may mask an overreliance on dataset-specific surface cues rather than true language understanding. We introduce the Chameleon Benchmark Overfit Detector (C-BOD), a meta-evaluation framework that systematically distorts benchmark prompts via a parametric transformation and detects overfitting of LLMs. By rephrasing inputs while preserving their semantic content and labels, C-BOD exposes whether a model's performance is driven by memorized patterns. Evaluated on the MMLU benchmark using 26 leading LLMs, our method reveals an average performance degradation of 2.15% under modest perturbations, with 20 out of 26 models exhibiting statistically significant differences. Notably, models with higher baseline accuracy exhibit larger performance differences under perturbation, and larger LLMs tend to be more sensitive to rephrasings indicating that both cases may overrely on fixed prompt patterns. In contrast, the Llama family and models with lower baseline accuracy show insignificant degradation, suggesting reduced dependency on superficial cues. Moreover, C-BOD's dataset- and model-agnostic design allows easy integration into training pipelines to promote more robust language understanding. Our findings challenge the community to look beyond leaderboard scores and prioritize resilience and generalization in LLM evaluation.
Authors: Gianluca Galletti, Fabian Paischer, Paul Setinek, William Hornsby, Lorenzo Zanisi, Naomi Carey, Stanislas Pamela, Johannes Brandstetter
Abstract: Nuclear fusion plays a pivotal role in the quest for reliable and sustainable energy production. A major roadblock to achieving commercially viable fusion power is understanding plasma turbulence, which can significantly degrade plasma confinement. Modelling turbulence is crucial to design performing plasma scenarios for next-generation reactor-class devices and current experimental machines. The nonlinear gyrokinetic equation underpinning turbulence modelling evolves a 5D distribution function over time. Solving this equation numerically is extremely expensive, requiring up to weeks for a single run to converge, making it unfeasible for iterative optimisation and control studies. In this work, we propose a method for training neural surrogates for 5D gyrokinetic simulations. Our method extends a hierarchical vision transformer to five dimensions and is trained on the 5D distribution function for the adiabatic electron approximation. We demonstrate that our model can accurately infer downstream physical quantities such as heat flux time trace and electrostatic potentials for single-step predictions two orders of magnitude faster than numerical codes. Our work paves the way towards neural surrogates for plasma turbulence simulations to accelerate deployment of commercial energy production via nuclear fusion.
Authors: Xialie Zhuang, Zhikai Jia, Jianjin Li, Zhenyu Zhang, Li Shen, Zheng Cao, Shiwei Liu
Abstract: Large Language Models (LLMs) are discovered to suffer from accurately retrieving key information. To address this, we propose Mask-Enhanced Autoregressive Prediction (MEAP), a simple yet effective training paradigm that seamlessly integrates Masked Language Modeling (MLM) into Next-Token Prediction (NTP) to enhance the latter's in-context retrieval capabilities. Specifically, MEAP first randomly masks a small fraction of input tokens and then directly performs the standard next-token prediction autoregressive using a decoder-only Transformer. MEAP eliminates the need for bidirectional attention or encoder-decoder architectures for MLM, incurring no additional computational overhead during pre-training or inference. Intensive experiments demonstrate that MEAP substantially outperforms NTP on key information retrieval and long-context reasoning tasks, while performing on par or better on commonsense reasoning tasks. The benefits of MEAP also extend to supervised fine-tuning, where it shows remarkable advantages in lost-in-the-middle scenarios, outperforming NTP by 11.77 percentage points. Our analysis indicates that MEAP's effectiveness arises from its ability to promote more distinguishable attention scores by concentrating on a reduced set of non-masked tokens. This mechanism improves the model's focus on task-relevant signals while mitigating the influence of peripheral context. These findings position MEAP as a promising training paradigm for large language models.
Authors: Yuanpeng Li, Zhen Xu, Zongwei Lv, Yannan Hu, Yong Cui, Tong Yang
Abstract: Network stream mining is fundamental to many network operations. Sketches, as compact data structures that offer low memory overhead with bounded accuracy, have emerged as a promising solution for network stream mining. Recent studies attempt to optimize sketches using machine learning; however, these approaches face the challenges of lacking adaptivity to dynamic networks and incurring high training costs. In this paper, we propose LLM-Sketch, based on the insight that fields beyond the flow IDs in packet headers can also help infer flow sizes. By using a two-tier data structure and separately recording large and small flows, LLM-Sketch improves accuracy while minimizing memory usage. Furthermore, it leverages fine-tuned large language models (LLMs) to reliably estimate flow sizes. We evaluate LLM-Sketch on three representative tasks, and the results demonstrate that LLM-Sketch outperforms state-of-the-art methods by achieving a $7.5\times$ accuracy improvement.
Authors: Ibrahim Alabdulmohsin, Xiaohua Zhai
Abstract: Recent research in language modeling reveals two scaling effects: the well-known improvement from increased training compute, and a lesser-known boost from applying more sophisticated or computationally intensive inference methods. Inspired by recent findings on the fractal geometry of language, we introduce Recursive INference Scaling (RINS) as a complementary, plug-in recipe for scaling inference time. For a given fixed model architecture and training compute budget, RINS substantially improves language modeling performance. It also generalizes beyond pure language tasks, delivering gains in multimodal systems, including a +2% improvement in 0-shot ImageNet accuracy for SigLIP-B/16. Additionally, by deriving data scaling laws, we show that RINS improves both the asymptotic performance limits and the scaling exponents. These advantages are maintained even when compared to state-of-the-art recursive techniques like the "repeat-all-over" (RAO) strategy in Mobile LLM. Finally, stochastic RINS not only can enhance performance further but also provides the flexibility to optionally forgo increased inference computation at test time with minimal performance degradation.
Authors: Raman Dutt
Abstract: Generative models, particularly text-to-image (T2I) diffusion models, play a crucial role in medical image analysis. However, these models are prone to training data memorization, posing significant risks to patient privacy. Synthetic chest X-ray generation is one of the most common applications in medical image analysis with the MIMIC-CXR dataset serving as the primary data repository for this task. This study adopts a data-driven approach and presents the first systematic attempt to identify prompts and text tokens in MIMIC-CXR that contribute the most to training data memorization. Our analysis reveals an unexpected finding: prompts containing traces of de-identification procedures are among the most memorized, with de-identification markers contributing the most. Furthermore, we also find existing inference-time memorization mitigation strategies are ineffective and fail to sufficiently reduce the model's reliance on memorized text tokens highlighting a broader issue in T2I synthesis with MIMIC-CXR. On this front, we propose actionable strategies to enhance privacy and improve the reliability of generative models in medical imaging. Finally, our results provide a foundation for future work on developing and benchmarking memorization mitigation techniques for synthetic chest X-ray generation using the MIMIC-CXR dataset.
Authors: Yingce Xia, Peiran Jin, Shufang Xie, Liang He, Chuan Cao, Renqian Luo, Guoqing Liu, Yue Wang, Zequn Liu, Yuan-Jyue Chen, Zekun Guo, Yeqi Bai, Pan Deng, Yaosen Min, Ziheng Lu, Hongxia Hao, Han Yang, Jielan Li, Chang Liu, Jia Zhang, Jianwei Zhu, Kehan Wu, Wei Zhang, Kaiyuan Gao, Qizhi Pei, Qian Wang, Xixian Liu, Yanting Li, Houtian Zhu, Yeqing Lu, Mingqian Ma, Zun Wang, Tian Xie, Krzysztof Maziarz, Marwin Segler, Zhao Yang, Zilong Chen, Yu Shi, Shuxin Zheng, Lijun Wu, Chen Hu, Peggy Dai, Tie-Yan Liu, Haiguang Liu, Tao Qin
Abstract: Foundation models have revolutionized natural language processing and artificial intelligence, significantly enhancing how machines comprehend and generate human languages. Inspired by the success of these foundation models, researchers have developed foundation models for individual scientific domains, including small molecules, materials, proteins, DNA, and RNA. However, these models are typically trained in isolation, lacking the ability to integrate across different scientific domains. Recognizing that entities within these domains can all be represented as sequences, which together form the "language of nature", we introduce Nature Language Model (briefly, NatureLM), a sequence-based science foundation model designed for scientific discovery. Pre-trained with data from multiple scientific domains, NatureLM offers a unified, versatile model that enables various applications including: (i) generating and optimizing small molecules, proteins, RNA, and materials using text instructions; (ii) cross-domain generation/design, such as protein-to-molecule and protein-to-RNA generation; and (iii) achieving state-of-the-art performance in tasks like SMILES-to-IUPAC translation and retrosynthesis on USPTO-50k. NatureLM offers a promising generalist approach for various scientific tasks, including drug discovery (hit generation/optimization, ADMET optimization, synthesis), novel material design, and the development of therapeutic proteins or nucleotides. We have developed NatureLM models in different sizes (1 billion, 8 billion, and 46.7 billion parameters) and observed a clear improvement in performance as the model size increases.
Authors: Koen W. van Arem, Floris Goes-Smit, Jakob S\"ohl
Abstract: Transfers in professional football (soccer) are risky investments because of the large transfer fees and high risks involved. Although data-driven models can be used to improve transfer decisions, existing models focus on describing players' historical progress, leaving their future performance unknown. Moreover, recent developments have called for the use of explainable models combined with uncertainty quantification of predictions. This paper assesses explainable machine learning models based on predictive accuracy and uncertainty quantification methods for the prediction of the future development in quality and transfer value of professional football players. Using a historical data set of data-driven indicators describing player quality and the transfer value of a football player, the models are trained to forecast player quality and player value one year ahead. These two prediction problems demonstrate the efficacy of tree-based models, particularly random forest and XGBoost, in making accurate predictions. In general, the random forest model is found to be the most suitable model because it provides accurate predictions as well as an uncertainty quantification method that naturally arises from the bagging procedure of the random forest model. Additionally, our research shows that the development of player performance contains nonlinear patterns and interactions between variables, and that time series information can provide useful information for the modeling of player performance metrics. Our research provides models to help football clubs make more informed, data-driven transfer decisions by forecasting player quality and transfer value.
Authors: Sixiao Zheng, Zimian Peng, Yanpeng Zhou, Yi Zhu, Hang Xu, Xiangru Huang, Yanwei Fu
Abstract: Recent image-to-video generation methods have demonstrated success in enabling control over one or two visual elements, such as camera trajectory or object motion. However, these methods are unable to offer control over multiple visual elements due to limitations in data and network efficacy. In this paper, we introduce VidCRAFT3, a novel framework for precise image-to-video generation that enables control over camera motion, object motion, and lighting direction simultaneously. To better decouple control over each visual element, we propose the Spatial Triple-Attention Transformer, which integrates lighting direction, text, and image in a symmetric way. Since most real-world video datasets lack lighting annotations, we construct a high-quality synthetic video dataset, the VideoLightingDirection (VLD) dataset. This dataset includes lighting direction annotations and objects of diverse appearance, enabling VidCRAFT3 to effectively handle strong light transmission and reflection effects. Additionally, we propose a three-stage training strategy that eliminates the need for training data annotated with multiple visual elements (camera motion, object motion, and lighting direction) simultaneously. Extensive experiments on benchmark datasets demonstrate the efficacy of VidCRAFT3 in producing high-quality video content, surpassing existing state-of-the-art methods in terms of control granularity and visual coherence. All code and data will be publicly available. Project page: https://sixiaozheng.github.io/VidCRAFT3/.
Authors: Benjamin Dupuis, Maxime Haddouche, George Deligiannidis, Umut Simsekli
Abstract: Using continuous-time stochastic differential equation (SDE) proxies to stochastic optimization algorithms has proven fruitful for understanding their generalization abilities. A significant part of these approaches are based on the so-called ``entropy flows'', which greatly simplify the generalization analysis. Unfortunately, such well-structured entropy flows cannot be obtained for most discrete-time algorithms, and the existing SDE approaches remain limited to specific noise and algorithmic structures. We aim to alleviate this issue by introducing a generic framework for analyzing the generalization error of Markov algorithms through `Poissonization', a continuous-time approximation of discrete-time processes with formal approximation guarantees. Through this approach, we first develop a novel entropy flow, which directly leads to PAC-Bayesian generalization bounds. We then draw novel links to modified versions of the celebrated logarithmic Sobolev inequalities (LSI), identify cases where such LSIs are satisfied, and obtain improved bounds. Beyond its generality, our framework allows exploiting specific properties of learning algorithms. In particular, we incorporate the noise structure of different algorithm types - namely, those with additional noise injections (noisy) and those without (non-noisy) - through various technical tools. This illustrates the capacity of our methods to achieve known (yet, Poissonized) and new generalization bounds.
Authors: Michael Kearns, Mirah Shi
Abstract: Algorithmic trading in modern financial markets is widely acknowledged to exhibit strategic, game-theoretic behaviors whose complexity can be difficult to model. A recent series of papers (Chriss, 2024b,c,a, 2025) has made progress in the setting of trading for position building. Here parties wish to buy or sell a fixed number of shares in a fixed time period in the presence of both temporary and permanent market impact, resulting in exponentially large strategy spaces. While these papers primarily consider the existence and structural properties of equilibrium strategies, in this work we focus on the algorithmic aspects of the proposed model. We give an efficient algorithm for computing best responses, and show that while the temporary impact only setting yields a potential game, best response dynamics do not generally converge for the general setting, for which no fast algorithm for (Nash) equilibrium computation is known. This leads us to consider the broader notion of Coarse Correlated Equilibria (CCE), which we show can be computed efficiently via an implementation of Follow the Perturbed Leader (FTPL). We illustrate the model and our results with an experimental investigation, where FTPL exhibits interesting behavior in different regimes of the relative weighting between temporary and permanent market impact.
Authors: Anji Liu, Xuejie Liu, Dayuan Zhao, Mathias Niepert, Yitao Liang, Guy Van den Broeck
Abstract: Non-autoregressive (NAR) generative models are valuable because they can handle diverse conditional generation tasks in a more principled way than their autoregressive (AR) counterparts, which are constrained by sequential dependency requirements. Recent advancements in NAR models, such as diffusion language models, have demonstrated superior performance in unconditional generation compared to AR models (e.g., GPTs) of similar sizes. However, such improvements do not always lead to improved conditional generation performance. We show that a key reason for this gap is the difficulty in generalizing to conditional probability queries unseen during training. As a result, strong unconditional generation performance does not guarantee high-quality conditional generation. This paper proposes Tractable Transformers (Tracformer), a Transformer-based generative model that is more robust to different conditional generation tasks. Unlike existing models that rely solely on global contextual features derived from full inputs, Tracformers incorporate a sparse Transformer encoder to capture both local and global contextual information. This information is routed through a decoder for conditional generation. Empirical results demonstrate that Tracformers achieve state-of-the-art conditional generation performance on text modeling compared to recent diffusion and AR model baselines.
Authors: Stephan Naunheim, Luis Lopes de Paiva, Vanessa Nadig, Yannick Kuhl, Stefan Gundacker, Florian Mueller, Volkmar Schulz
Abstract: PET is a functional imaging method that visualizes metabolic processes. TOF information can be derived from coincident detector signals and incorporated into image reconstruction to enhance the SNR. PET detectors are typically assessed by their CTR, but timing performance is degraded by various factors. Research on timing calibration seeks to mitigate these degradations and restore accurate timing information. While many calibration methods use analytical approaches, machine learning techniques have recently gained attention due to their flexibility. We developed a residual physics-based calibration approach that combines prior domain knowledge with the power of machine learning models. This approach begins with an initial analytical calibration addressing first-order skews. The remaining deviations, regarded as residual effects, are used to train machine learning models to eliminate higher-order skews. The key advantage is that the experimenter guides the learning process through the definition of timing residuals. In earlier studies, we developed models that directly predicted the expected time difference, which offered corrections only implicitly (implicit correction models). In this study, we introduce a new definition for timing residuals, enabling us to train models that directly predict correction values (explicit correction models). The explicit correction approach significantly simplifies data acquisition, improves linearity, and enhances timing performance from $371 \pm 6$ ps to $281 \pm 5$ ps for coincidences from 430 keV to 590 keV. Additionally, the new definition reduces model size, making it suitable for high-throughput applications like PET scanners. Experiments were conducted using two detector stacks composed of $4 \times 4$ LYSO:Ce,Ca crystals ($3.8\times 3.8\times 20$ mm$^{3}$) coupled to $4 \times 4$ Broadcom NUV-MT SiPMs and digitized with the TOFPET2 ASIC.
Authors: Annika Simonsen, Dan Saattrup Nielsen, Hafsteinn Einarsson
Abstract: We present FoQA, a Faroese extractive question-answering (QA) dataset with 2,000 samples, created using a semi-automated approach combining Large Language Models (LLMs) and human validation. The dataset was generated from Faroese Wikipedia articles using GPT-4-turbo for initial QA generation, followed by question rephrasing to increase complexity and native speaker validation to ensure quality. We provide baseline performance metrics for FoQA across multiple models, including LLMs and BERT, demonstrating its effectiveness in evaluating Faroese QA performance. The dataset is released in three versions: a validated set of 2,000 samples, a complete set of all 10,001 generated samples, and a set of 2,395 rejected samples for error analysis.
Authors: Song Liu, Leyang Wang, Yakun Wang
Abstract: Optimising probabilistic models is a well-studied field in statistics. However, its connection with the training of generative models remains largely under-explored. In this paper, we show that the evolution of time-varying generative models can be projected onto an exponential family manifold, naturally creating a link between the parameters of a generative model and those of a probabilistic model. We then train the generative model by moving its projection on the manifold according to the natural gradient descent scheme. This approach also allows us to approximate the natural gradient of the KL divergence efficiently without relying on MCMC for intractable models. Furthermore, we propose particle versions of the algorithm, which feature closed-form update rules for any parametric model within the exponential family. Through toy and real-world experiments, we validate the effectiveness of the proposed algorithms.
Authors: Oren Mangoubi, Nisheeth K. Vishnoi
Abstract: We consider the problem of approximating a $d \times d$ covariance matrix $M$ with a rank-$k$ matrix under $(\varepsilon,\delta)$-differential privacy. We present and analyze a complex variant of the Gaussian mechanism and obtain upper bounds on the Frobenius norm of the difference between the matrix output by this mechanism and the best rank-$k$ approximation to $M$. Our analysis provides improvements over previous bounds, particularly when the spectrum of $M$ satisfies natural structural assumptions. The novel insight is to view the addition of Gaussian noise to a matrix as a continuous-time matrix Brownian motion. This viewpoint allows us to track the evolution of eigenvalues and eigenvectors of the matrix, which are governed by stochastic differential equations discovered by Dyson. These equations enable us to upper bound the Frobenius distance between the best rank-$k$ approximation of $M$ and that of a Gaussian perturbation of $M$ as an integral that involves inverse eigenvalue gaps of the stochastically evolving matrix, as opposed to a sum of perturbation bounds obtained via Davis-Kahan-type theorems. Subsequently, again using the Dyson Brownian motion viewpoint, we show that the eigenvalues of the matrix $M$ perturbed by Gaussian noise have large gaps with high probability. These results also contribute to the analysis of low-rank approximations under average-case perturbations, and to an understanding of eigenvalue gaps for random matrices, both of which may be of independent interest.
Authors: Sebastin Santy, Prasanta Bhattacharya, Manoel Horta Ribeiro, Kelsey Allen, Sewoong Oh
Abstract: Progress in AI has relied on human-generated data, from annotator marketplaces to the wider Internet. However, the widespread use of large language models now threatens the quality and integrity of human-generated data on these very platforms. We argue that this issue goes beyond the immediate challenge of filtering AI-generated content--it reveals deeper flaws in how data collection systems are designed. Existing systems often prioritize speed, scale, and efficiency at the cost of intrinsic human motivation, leading to declining engagement and data quality. We propose that rethinking data collection systems to align with contributors' intrinsic motivations--rather than relying solely on external incentives--can help sustain high-quality data sourcing at scale while maintaining contributor trust and long-term participation.
Authors: Tamsin James, Ben Williamson, Peter Tino, Nicole Wheeler
Abstract: How can we identify causal genetic mechanisms that govern bacterial traits? Initial efforts entrusting machine learning models to handle the task of predicting phenotype from genotype return high accuracy scores. However, attempts to extract any meaning from the predictive models are found to be corrupted by falsely identified "causal" features. Relying solely on pattern recognition and correlations is unreliable, significantly so in bacterial genomics settings where high-dimensionality and spurious associations are the norm. Though it is not yet clear whether we can overcome this hurdle, significant efforts are being made towards discovering potential high-risk bacterial genetic variants. In view of this, we set up open problems surrounding phenotype prediction from bacterial whole-genome datasets and extending those to learning causal effects, and discuss challenges that impact the reliability of a machine's decision-making when faced with datasets of this nature.
Authors: Nektarios A. Valous, Eckhard Hitzer, Drago\c{s} Du\c{s}e, Rodrigo Rojas Moraleda, Ferdinand Popp, Meggy Suarez-Carmona, Anna Berthel, Ismini Papageorgiou, Carlo Fremd, Alexander R\"olle, Christina C. Westhoff, B\'en\'edicte Lenoir, Niels Halama, Inka Z\"ornig, Dirk J\"ager
Abstract: Hypercomplex image processing extends conventional techniques in a unified paradigm encompassing algebraic and geometric principles. This work leverages quaternions and the two-dimensional orthogonal planes split framework (splitting of a quaternion - representing a pixel - into pairs of orthogonal 2D planes) for natural/biomedical image analysis through the following computational workflows and outcomes: natural/biomedical image re-colorization, natural image de-colorization, natural/biomedical image contrast enhancement, computational re-staining and stain separation in histological images, and performance gains in machine/deep learning pipelines for histological images. The workflows are analyzed separately for natural and biomedical images to showcase the effectiveness of the proposed approaches. The proposed workflows can regulate color appearance (e.g. with alternative renditions and grayscale conversion) and image contrast, be part of automated image processing pipelines (e.g. isolating stain components, boosting learning models), and assist in digital pathology applications (e.g. enhancing biomarker visibility, enabling colorblind-friendly renditions). Employing only basic arithmetic and matrix operations, this work offers a computationally accessible methodology - in the hypercomplex domain - that showcases versatility and consistency across image processing tasks and a range of computer vision and biomedical applications. The proposed non-data-driven methods achieve comparable or better results (particularly in cases involving well-known methods) to those reported in the literature, showcasing the potential of robust theoretical frameworks with practical effectiveness. Results, methods, and limitations are detailed alongside discussion of promising extensions, emphasizing the potential of feature-rich mathematical/computational frameworks for natural and biomedical images.
Authors: Anshul Nasery, Jonathan Hayase, Creston Brooks, Peiyao Sheng, Himanshu Tyagi, Pramod Viswanath, Sewoong Oh
Abstract: Model fingerprinting has emerged as a powerful tool for model owners to identify their shared model given API access. However, to lower false discovery rate, fight fingerprint leakage, and defend against coalitions of model users attempting to bypass detection, we argue that {\em scalability} is critical, i.e., scaling up the number of fingerprints one can embed into a model. Hence, we pose scalability as a crucial requirement for fingerprinting schemes. We experiment with fingerprint design at a scale significantly larger than previously considered, and introduce a new method, dubbed Perinucleus sampling, to generate scalable, persistent, and harmless fingerprints. We demonstrate that this scheme can add 24,576 fingerprints to a Llama-3.1-8B model -- two orders of magnitude more than existing schemes -- without degrading the model's utility. Our inserted fingerprints persist even after supervised fine-tuning on standard post-training data. We further address security risks for fingerprinting, and theoretically and empirically show how a scalable fingerprinting scheme like ours can mitigate these risks.
Authors: Jeremy McMahan
Abstract: We study the computational complexity of approximating general constrained Markov decision processes. Our primary contribution is the design of a polynomial time $(0,\epsilon)$-additive bicriteria approximation algorithm for finding optimal constrained policies across a broad class of recursively computable constraints, including almost-sure, chance, expectation, and their anytime variants. Matching lower bounds imply our approximation guarantees are optimal so long as $P \neq NP$. The generality of our approach results in answers to several long-standing open complexity questions in the constrained reinforcement learning literature. Specifically, we are the first to prove polynomial-time approximability for the following settings: policies under chance constraints, deterministic policies under multiple expectation constraints, policies under non-homogeneous constraints (i.e., constraints of different types), and policies under constraints for continuous-state processes.
Authors: Sibo Ma, Alejandro Salinas, Peter Henderson, Julian Nyarko
Abstract: We employ model pruning to examine how LLMs conceptualize racial biases, and whether a generalizable mitigation strategy for such biases appears feasible. Our analysis yields several novel insights. We find that pruning can be an effective method to reduce bias without significantly increasing anomalous model behavior. Neuron-based pruning strategies generally yield better results than approaches pruning entire attention heads. However, our results also show that the effectiveness of either approach quickly deteriorates as pruning strategies become more generalized. For instance, a model that is trained on removing racial biases in the context of financial decision-making poorly generalizes to biases in commercial transactions. Overall, our analysis suggests that racial biases are only partially represented as a general concept within language models. The other part of these biases is highly context-specific, suggesting that generalizable mitigation strategies may be of limited effectiveness. Our findings have important implications for legal frameworks surrounding AI. In particular, they suggest that an effective mitigation strategy should include the allocation of legal responsibility on those that deploy models in a specific use case.
Authors: Chenchen Gu, Xiang Lisa Li, Rohith Kuditipudi, Percy Liang, Tatsunori Hashimoto
Abstract: Prompt caching in large language models (LLMs) results in data-dependent timing variations: cached prompts are processed faster than non-cached prompts. These timing differences introduce the risk of side-channel timing attacks. For example, if the cache is shared across users, an attacker could identify cached prompts from fast API response times to learn information about other users' prompts. Because prompt caching may cause privacy leakage, transparency around the caching policies of API providers is important. To this end, we develop and conduct statistical audits to detect prompt caching in real-world LLM API providers. We detect global cache sharing across users in seven API providers, including OpenAI, resulting in potential privacy leakage about users' prompts. Timing variations due to prompt caching can also result in leakage of information about model architecture. Namely, we find evidence that OpenAI's embedding model is a decoder-only Transformer, which was previously not publicly known.
Authors: Jonathan Geuter, Gregor Kornhardt, Ingimar Tomasson, Vaios Laschos
Abstract: Optimal Transport (OT) problems are a cornerstone of many applications, but solving them is computationally expensive. To address this problem, we propose UNOT (Universal Neural Optimal Transport), a novel framework capable of accurately predicting (entropic) OT distances and plans between discrete measures of variable resolution for a given cost function. UNOT builds on Fourier Neural Operators, a universal class of neural networks that map between function spaces and that are discretization-invariant, which enables our network to process measures of varying sizes. The network is trained adversarially using a second, generating network and a self-supervised bootstrapping loss. We theoretically justify the use of FNOs, prove that our generator is universal, and that minimizing the bootstrapping loss provably minimizes the ground truth loss. Through extensive experiments, we show that our network not only accurately predicts optimal transport distances and plans across a wide range of datasets, but also captures the geometry of the Wasserstein space correctly. Furthermore, we show that our network can be used as a state-of-the-art initialization for the Sinkhorn algorithm, significantly outperforming existing approaches.
Authors: Khang Tran, Ferdinando Fioretto, Issa Khalil, My T. Thai, Linh Thi Xuan Phan NhatHai Phan
Abstract: This paper introduces FairDP, a novel training mechanism designed to provide group fairness certification for the trained model's decisions, along with a differential privacy (DP) guarantee to protect training data. The key idea of FairDP is to train models for distinct individual groups independently, add noise to each group's gradient for data privacy protection, and progressively integrate knowledge from group models to formulate a comprehensive model that balances privacy, utility, and fairness in downstream tasks. By doing so, FairDP ensures equal contribution from each group while gaining control over the amount of DP-preserving noise added to each group's contribution. To provide fairness certification, FairDP leverages the DP-preserving noise to statistically quantify and bound fairness metrics. An extensive theoretical and empirical analysis using benchmark datasets validates the efficacy of FairDP and improved trade-offs between model utility, privacy, and fairness compared with existing methods. Our empirical results indicate that FairDP can improve fairness metrics by more than 65% on average while attaining marginal utility drop (less than 4% on average) under a rigorous DP-preservation across benchmark datasets compared with existing baselines.
Authors: Zhongji Zhang, Yuhang Wang, Yinghao Zhu, Xinyu Ma, Yasha Wang, Junyi Gao, Liantao Ma, Wen Tang, Xiaoyun Zhang, Ling Wang
Abstract: Emerging diseases present challenges in symptom recognition and timely clinical intervention due to limited available information. An effective prognostic model could assist physicians in making accurate diagnoses and designing personalized treatment plans to prevent adverse outcomes. However, in the early stages of disease emergence, several factors hamper model development: limited data collection, insufficient clinical experience, and privacy and ethical concerns restrict data availability and complicate accurate label assignment. Furthermore, Electronic Medical Record (EMR) data from different diseases or sources often exhibit significant cross-dataset feature misalignment, severely impacting the effectiveness of deep learning models. We present a domain-invariant representation learning method that constructs a transition model between source and target datasets. By constraining the distribution shift of features generated across different domains, we capture domain-invariant features specifically relevant to downstream tasks, developing a unified domain-invariant encoder that achieves better feature representation across various task domains. Experimental results across multiple target tasks demonstrate that our proposed model surpasses competing baseline methods and achieves faster training convergence, particularly when working with limited data. Extensive experiments validate our method's effectiveness in providing more accurate predictions for emerging pandemics and other diseases. Code is publicly available at https://github.com/wang1yuhang/domain_invariant_network.
URLs: https://github.com/wang1yuhang/domain_invariant_network.
Authors: Antoine Barczewski, Jan Ramon
Abstract: Recently, due to the popularity of deep neural networks and other methods whose training typically relies on the optimization of an objective function, and due to concerns for data privacy, there is a lot of interest in differentially private gradient descent methods. To achieve differential privacy guarantees with a minimum amount of noise, it is important to be able to bound precisely the sensitivity of the information which the participants will observe. In this study, we present a novel approach that mitigates the bias arising from traditional gradient clipping. By leveraging a public upper bound of the Lipschitz value of the current model and its current location within the search domain, we can achieve refined noise level adjustments. We present a new algorithm with improved differential privacy guarantees and a systematic empirical evaluation, showing that our new approach outperforms existing approaches also in practice.
Authors: He Wang, Yuejie Chi
Abstract: In large-scale federated and decentralized learning, communication efficiency is one of the most challenging bottlenecks. While gossip communication -- where agents can exchange information with their connected neighbors -- is more cost-effective than communicating with the remote server, it often requires a greater number of communication rounds, especially for large and sparse networks. To tackle the trade-off, we examine the communication efficiency under a semi-decentralized communication protocol, in which agents can perform both agent-to-agent and agent-to-server communication in a probabilistic manner. We design a tailored communication-efficient algorithm over semi-decentralized networks, referred to as PISCO, which inherits the robustness to data heterogeneity thanks to gradient tracking and allows multiple local updates for saving communication. We establish the convergence rate of PISCO for nonconvex problems and show that PISCO enjoys a linear speedup in terms of the number of agents and local updates. Our numerical results highlight the superior communication efficiency of PISCO and its resilience to data heterogeneity and various network topologies.
Authors: Fabrizio Russo, Francesca Toni
Abstract: Causal Structure Learning (CSL), also referred to as causal discovery, amounts to extracting causal relations among variables in data. CSL enables the estimation of causal effects from observational data alone, avoiding the need to perform real life experiments. Constraint-based CSL leverages conditional independence tests to perform causal discovery. We propose Shapley-PC, a novel method to improve constraint-based CSL algorithms by using Shapley values over the possible conditioning sets, to decide which variables are responsible for the observed conditional (in)dependences. We prove soundness, completeness and asymptotic consistency of Shapley-PC and run a simulation study showing that our proposed algorithm is superior to existing versions of PC.
Authors: Matthijs Douze, Alexandr Guzhva, Chengqi Deng, Jeff Johnson, Gergely Szilvasy, Pierre-Emmanuel Mazar\'e, Maria Lomeli, Lucas Hosseini, Herv\'e J\'egou
Abstract: Vector databases typically manage large collections of embedding vectors. Currently, AI applications are growing rapidly, and so is the number of embeddings that need to be stored and indexed. The Faiss library is dedicated to vector similarity search, a core functionality of vector databases. Faiss is a toolkit of indexing methods and related primitives used to search, cluster, compress and transform vectors. This paper describes the trade-off space of vector search and the design principles of Faiss in terms of structure, approach to optimization and interfacing. We benchmark key features of the library and discuss a few selected applications to highlight its broad applicability.
Authors: Michael Klamkin, Mathieu Tanneau, Pascal Van Hentenryck
Abstract: In many practical applications of constrained optimization, scale and solving time limits make traditional optimization solvers prohibitively slow. Thus, the research question of how to design optimization proxies -- machine learning models that produce high-quality solutions -- has recently received significant attention. Orthogonal to this research thread which focuses on learning primal solutions, this paper studies how to learn dual feasible solutions that complement primal approaches and provide quality guarantees. The paper makes two distinct contributions. First, to train dual linear optimization proxies, the paper proposes a smoothed self-supervised loss function that augments the objective function with a dual penalty term. Second, the paper proposes a novel dual completion strategy that guarantees dual feasibility by solving a convex optimization problem. Moreover, the paper derives closed-form solutions to this completion optimization for several classes of dual penalties, eliminating the need for computationally-heavy implicit layers. Numerical results are presented on large linear optimization problems and demonstrate the effectiveness of the proposed approach. The proposed dual completion outperforms methods for learning optimization proxies which do not exploit the structure of the dual problem. Compared to commercial optimization solvers, the learned dual proxies achieve optimality gaps below $1\%$ and several orders of magnitude speedups.
Authors: Andrew Bai, Chih-Kuan Yeh, Cho-Jui Hsieh, Ankur Taly
Abstract: Incrementally fine-tuning foundational models on new tasks or domains is now the de facto approach in NLP. A known pitfall of this approach is the \emph{catastrophic forgetting} of prior knowledge that happens during fine-tuning. A common approach to alleviate such forgetting is to rehearse samples from prior tasks during fine-tuning. Several existing works assume a fixed memory buffer to store prior task examples, while relying on inferences (forward passes) with the model at hand for choosing examples for rehearsal from the buffer. However, given the increasing computational cost of model inference, and decreasing cost of data storage, we focus on the setting to rehearse samples with a fixed computational budget instead of a fixed memory budget. We propose a sampling scheme, \texttt{\bf mix-cd}, that prioritizes rehearsal of ``collateral damage'' samples, which are samples predicted correctly by the prior model but forgotten by the incrementally tuned one. The crux of our scheme is a procedure to efficiently estimate the density of collateral damage samples without incurring additional model inferences. Our approach is computationally efficient, easy to implement, and outperforms several leading continual learning methods in compute-constrained settings. All the code will be publicly available at https://github.com/jybai/mix-cd-rehearsal.
Authors: Kaixuan Ji, Jiafan He, Quanquan Gu
Abstract: Aligning large language models (LLM) with human preference plays a key role in building modern generative models and can be achieved by reinforcement learning from human feedback (RLHF). Despite their superior performance, current RLHF approaches often require a large amount of human-labelled preference data, which is expensive to collect. In this paper, inspired by the success of active learning, we address this problem by proposing query-efficient RLHF methods. We first formalize the alignment problem as a contextual dueling bandit problem and design an active-query-based proximal policy optimization (APPO) algorithm with an $\tilde{O}(d^2/\Delta)$ instance-dependent regret bound and an $\tilde{O}(d^2/\Delta^2)$ query complexity, where $d$ is the dimension of feature space and $\Delta$ is the sub-optimality gap over all the contexts. We then propose ADPO, a practical version of our algorithm based on direct preference optimization (DPO) and apply it to fine-tuning LLMs. Our experiments show that ADPO, while only making about half of queries for human preference, matches the performance of the state-of-the-art DPO method.
Authors: Haolin Li, Shuyang Jiang, Lifeng Zhang, Siyuan Du, Guangnan Ye, Hongfeng Chai
Abstract: Fraud detection remains a challenging task due to the complex and deceptive nature of fraudulent activities. Current approaches primarily concentrate on learning only one perspective of the graph: either the topological structure of the graph or the attributes of individual nodes. However, we conduct empirical studies to reveal that these two types of features, while nearly orthogonal, are each independently effective. As a result, previous methods can not fully capture the comprehensive characteristics of the fraud graph. To address this dilemma, we present a novel framework called Relation-Aware GNN with transFormer~(RAGFormer) which simultaneously embeds both semantic and topological features into a target node. The simple yet effective network consists of a semantic encoder, a topology encoder, and an attention fusion module. The semantic encoder utilizes Transformer to learn semantic features and node interactions across different relations. We introduce Relation-Aware GNN as the topology encoder to learn topological features and node interactions within each relation. These two complementary features are interleaved through an attention fusion module to support prediction by both orthogonal features. Extensive experiments on two popular public datasets demonstrate that RAGFormer achieves state-of-the-art performance. The significant improvement of RAGFormer in an industrial credit card fraud detection dataset further validates the applicability of our method in real-world business scenarios.
Authors: Taisuke Yasuda, Kyriakos Axiotis, Gang Fu, MohammadHossein Bateni, Vahab Mirrokni
Abstract: Neural network pruning is a key technique towards engineering large yet scalable, interpretable, and generalizable models. Prior work on the subject has developed largely along two orthogonal directions: (1) differentiable pruning for efficiently and accurately scoring the importance of parameters, and (2) combinatorial optimization for efficiently searching over the space of sparse models. We unite the two approaches, both theoretically and empirically, to produce a coherent framework for structured neural network pruning in which differentiable pruning guides combinatorial optimization algorithms to select the most important sparse set of parameters. Theoretically, we show how many existing differentiable pruning techniques can be understood as nonconvex regularization for group sparse optimization, and prove that for a wide class of nonconvex regularizers, the global optimum is unique, group-sparse, and provably yields an approximate solution to a sparse convex optimization problem. The resulting algorithm that we propose, SequentialAttention++, advances the state of the art in large-scale neural network block-wise pruning tasks on the ImageNet and Criteo datasets.
Authors: Chanyeong Kim, Jongwoong Park, Hyunglip Bae, Woo Chang Kim
Abstract: Solving large-scale multistage stochastic programming (MSP) problems poses a significant challenge as commonly used stagewise decomposition algorithms, including stochastic dual dynamic programming (SDDP), face growing time complexity as the subproblem size and problem count increase. Traditional approaches approximate the value functions as piecewise linear convex functions by incrementally accumulating subgradient cutting planes from the primal and dual solutions of stagewise subproblems. Recognizing these limitations, we introduce TranSDDP, a novel Transformer-based stagewise decomposition algorithm. This innovative approach leverages the structural advantages of the Transformer model, implementing a sequential method for integrating subgradient cutting planes to approximate the value function. Through our numerical experiments, we affirm TranSDDP's effectiveness in addressing MSP problems. It efficiently generates a piecewise linear approximation for the value function, significantly reducing computation time while preserving solution quality, thus marking a promising progression in the treatment of large-scale multistage stochastic programming problems.
Authors: Han Zhong, Zikang Shan, Guhao Feng, Wei Xiong, Xinle Cheng, Li Zhao, Di He, Jiang Bian, Liwei Wang
Abstract: In the classical Reinforcement Learning from Human Feedback (RLHF) framework, Proximal Policy Optimization (PPO) is employed to learn from sparse, sentence-level rewards -- a challenging scenario in traditional deep reinforcement learning. Despite the great successes of PPO in the alignment of large language models, its open-source implementation is still largely sub-optimal. To address these issues, we introduce a framework that models RLHF problems as a Markov decision process (MDP), enabling the capture of fine-grained token-wise information. Under this framework, we introduce an algorithm Reinforced Token Optimization (\texttt{RTO}), which learns the token-wise reward function from preference data and performs policy optimization based on this learned token-wise reward signal. Theoretically, \texttt{RTO} is proven to have the capability of finding the near-optimal policy sample-efficiently. For its practical implementation, \texttt{RTO} innovatively integrates Direct Preference Optimization (DPO) and PPO. DPO, originally derived from sparse sentence rewards, surprisingly provides us with a token-wise characterization of response quality, which is seamlessly incorporated into our subsequent PPO training stage. Extensive experiments demonstrate that \texttt{RTO} performs better than PPO and other direct preference learning algorithms. In particular, RTO outperforms PPO by 7.5 points on the AlpacaEval 2 benchmark and by 4.1 points on Arena-Hard. Our code and models are available at \href{https://github.com/zkshan2002/RTO}{https://github.com/zkshan2002/RTO}.
URLs: https://github.com/zkshan2002/RTO, https://github.com/zkshan2002/RTO
Authors: Yuqi Zhou, Hao Zhu
Abstract: Prompt and effective corrective actions in response to unexpected contingencies are crucial for improving power system resilience and preventing cascading blackouts. The optimal load shedding (OLS) accounting for network limits has the potential to address the diverse system-wide impacts of contingency scenarios as compared to traditional local schemes. However, due to the fast cascading propagation of initial contingencies, real-time OLS solutions are challenging to attain in large systems with high computation and communication needs. In this paper, we propose a decentralized design that leverages offline training of a neural network (NN) model for individual load centers to autonomously construct the OLS solutions from locally available measurements. Our learning-for-OLS approach can greatly reduce the computation and communication needs during online emergency responses, thus preventing the cascading propagation of contingencies for enhanced power grid resilience. Numerical studies on both the IEEE 118-bus system and a synthetic Texas 2000-bus system have demonstrated the efficiency and effectiveness of our scalable OLS learning design for timely power system emergency operations.
Authors: Saber Malekmohammadi, Afaf Taik, Golnoosh Farnadi
Abstract: Federated learning (FL), which is a decentralized machine learning (ML) approach, often incorporates differential privacy (DP) to provide rigorous data privacy guarantees. Previous works attempted to address high structured data heterogeneity in vanilla FL settings through clustering clients (a.k.a clustered FL), but these methods remain sensitive and prone to errors, further exacerbated by the DP noise. This vulnerability makes the previous methods inappropriate for differentially private FL (DPFL) settings with structured data heterogeneity. To address this gap, we propose an algorithm for differentially private clustered FL, which is robust to the DP noise in the system and identifies the underlying clients' clusters correctly. To this end, we propose to cluster clients based on both their model updates and training loss values. Furthermore, for clustering clients' model updates at the end of the first round, our proposed approach addresses the server's uncertainties by employing large batch sizes as well as Gaussian Mixture Models (GMM) to reduce the impact of DP and stochastic noise and avoid potential clustering errors. This idea is efficient especially in privacy-sensitive scenarios with more DP noise. We provide theoretical analysis to justify our approach and evaluate it across diverse data distributions and privacy budgets. Our experimental results show its effectiveness in addressing large structured data heterogeneity in DPFL.
Authors: Chao Wang, Giulio Franzese, Alessandro Finamore, Massimo Gallo, Pietro Michiardi
Abstract: Diffusion models for Text-to-Image (T2I) conditional generation have recently achieved tremendous success. Yet, aligning these models with user's intentions still involves a laborious trial-and-error process, and this challenging alignment problem has attracted considerable attention from the research community. In this work, instead of relying on fine-grained linguistic analyses of prompts, human annotation, or auxiliary vision-language models, we use Mutual Information (MI) to guide model alignment. In brief, our method uses self-supervised fine-tuning and relies on a point-wise (MI) estimation between prompts and images to create a synthetic fine-tuning set for improving model alignment. Our analysis indicates that our method is superior to the state-of-the-art, yet it only requires the pre-trained denoising network of the T2I model itself to estimate MI, and a simple fine-tuning strategy that improves alignment while maintaining image quality. Code available at https://github.com/Chao0511/mitune.
Authors: Bhavya Sukhija, Lenart Treven, Florian D\"orfler, Stelian Coros, Andreas Krause
Abstract: We study the problem of nonepisodic reinforcement learning (RL) for nonlinear dynamical systems, where the system dynamics are unknown and the RL agent has to learn from a single trajectory, i.e., without resets. We propose Nonepisodic Optimistic RL (NeoRL), an approach based on the principle of optimism in the face of uncertainty. NeoRL uses well-calibrated probabilistic models and plans optimistically w.r.t. the epistemic uncertainty about the unknown dynamics. Under continuity and bounded energy assumptions on the system, we provide a first-of-its-kind regret bound of $O(\Gamma_T \sqrt{T})$ for general nonlinear systems with Gaussian process dynamics. We compare NeoRL to other baselines on several deep RL environments and empirically demonstrate that NeoRL achieves the optimal average cost while incurring the least regret.
Authors: Hrittik Roy, Marco Miani, Carl Henrik Ek, Philipp Hennig, Marvin Pf\"ortner, Lukas Tatzel, S{\o}ren Hauberg
Abstract: Current approximate posteriors in Bayesian neural networks (BNNs) exhibit a crucial limitation: they fail to maintain invariance under reparameterization, i.e. BNNs assign different posterior densities to different parametrizations of identical functions. This creates a fundamental flaw in the application of Bayesian principles as it breaks the correspondence between uncertainty over the parameters with uncertainty over the parametrized function. In this paper, we investigate this issue in the context of the increasingly popular linearized Laplace approximation. Specifically, it has been observed that linearized predictives alleviate the common underfitting problems of the Laplace approximation. We develop a new geometric view of reparametrizations from which we explain the success of linearization. Moreover, we demonstrate that these reparameterization invariance properties can be extended to the original neural network predictive using a Riemannian diffusion process giving a straightforward algorithm for approximate posterior sampling, which empirically improves posterior fit.
Authors: Jingyang Ou, Shen Nie, Kaiwen Xue, Fengqi Zhu, Jiacheng Sun, Zhenguo Li, Chongxuan Li
Abstract: Discrete diffusion models with absorbing processes have shown promise in language modeling. The key quantities to be estimated are the ratios between the marginal probabilities of two transitive states at all timesteps, called the concrete score. In this paper, we reveal that the concrete score in absorbing diffusion can be expressed as conditional probabilities of clean data, multiplied by a time-dependent scalar in an analytic form. Motivated by this finding, we propose reparameterized absorbing discrete diffusion (RADD), a dedicated diffusion model without time-condition that characterizes the time-independent conditional probabilities. Besides its simplicity, RADD can reduce the number of function evaluations (NFEs) by caching the output of the time-independent network when the noisy sample remains unchanged in a sampling interval, which enables sampling acceleration. Built upon the new perspective of conditional distributions, we further unify absorbing discrete diffusion and any-order autoregressive models (AO-ARMs), showing that the upper bound on the negative log-likelihood for the diffusion model can be interpreted as an expected negative log-likelihood for AO-ARMs. Further, our RADD models achieve SOTA performance among diffusion models on 5 zero-shot language modeling benchmarks (measured by perplexity) at the GPT-2 scale. Our code is available at https://github.com/ML-GSAI/RADD.
Authors: Yunbei Zhang, Akshay Mehra, Shuaicheng Niu, Jihun Hamm
Abstract: Continual Test-Time Adaptation (CTTA) seeks to adapt source pre-trained models to continually changing, unseen target domains. While existing CTTA methods assume structured domain changes with uniform durations, real-world environments often exhibit dynamic patterns where domains recur with varying frequencies and durations. Current approaches, which adapt the same parameters across different domains, struggle in such dynamic conditions-they face convergence issues with brief domain exposures, risk forgetting previously learned knowledge, or misapplying it to irrelevant domains. To remedy this, we propose DPCore, a method designed for robust performance across diverse domain change patterns while ensuring computational efficiency. DPCore integrates three key components: Visual Prompt Adaptation for efficient domain alignment, a Prompt Coreset for knowledge preservation, and a Dynamic Update mechanism that intelligently adjusts existing prompts for similar domains while creating new ones for substantially different domains. Extensive experiments on four benchmarks demonstrate that DPCore consistently outperforms various CTTA methods, achieving state-of-the-art performance in both structured and dynamic settings while reducing trainable parameters by 99% and computation time by 64% compared to previous approaches.
Authors: Hengyi Wang, Haizhou Shi, Shiwei Tan, Weiyi Qin, Wenyuan Wang, Tunyu Zhang, Akshay Nambi, Tanuja Ganu, Hao Wang
Abstract: Multimodal Large Language Models (MLLMs) have shown significant promise in various applications, leading to broad interest from researchers and practitioners alike. However, a comprehensive evaluation of their long-context capabilities remains underexplored. To address these gaps, we introduce the MultiModal Needle-in-a-haystack (MMNeedle) benchmark, specifically designed to assess the long-context capabilities of MLLMs. Besides multi-image input, we employ image stitching to further increase the input context length, and develop a protocol to automatically generate labels for sub-image level retrieval. Essentially, MMNeedle evaluates MLLMs by stress-testing their capability to locate a target sub-image (needle) within a set of images (haystack) based on textual instructions and descriptions of image contents. This setup necessitates an advanced understanding of extensive visual contexts and effective information retrieval within long-context image inputs. With this benchmark, we evaluate state-of-the-art MLLMs, encompassing both API-based and open-source models. The findings reveal that GPT-4o consistently surpasses other models in long-context scenarios, but suffers from hallucination problems in negative samples, i.e., when needles are not in the haystacks. Our comprehensive long-context evaluation of MLLMs also sheds lights on the considerable performance gap between API-based and open-source models. All the code, data, and instructions required to reproduce the main results are available at https://github.com/Wang-ML-Lab/multimodal-needle-in-a-haystack.
URLs: https://github.com/Wang-ML-Lab/multimodal-needle-in-a-haystack.
Authors: Baptiste Abeles, Eugenio Clerico, Gergely Neu
Abstract: We study the generalization error of statistical learning algorithms in a non-i.i.d. setting, where the training data is sampled from a stationary mixing process. We develop an analytic framework for this scenario based on a reduction to online learning with delayed feedback. In particular, we show that the existence of an online learning algorithm with bounded regret (against a fixed statistical learning algorithm in a specially constructed game of online learning with delayed feedback) implies low generalization error of said statistical learning method even if the data sequence is sampled from a mixing time series. The rates demonstrate a trade-off between the amount of delay in the online learning game and the degree of dependence between consecutive data points, with near-optimal rates recovered in a number of well-studied settings when the delay is tuned appropriately as a function of the mixing time of the process.
Authors: Weihan Li, Yule Wang, Chengrui Li, Anqi Wu
Abstract: Understanding and constructing brain communications that capture dynamic communications across multiple regions is fundamental to modern system neuroscience, yet current methods struggle to find time-varying region-level communications or scale to large neural datasets with long recording durations. We present a novel framework using Markovian Gaussian Processes to learn brain communications with time-varying temporal delays from multi-region neural recordings, named Adaptive Delay Model (ADM). Our method combines Gaussian Processes with State Space Models and employs parallel scan inference algorithms, enabling efficient scaling to large datasets while identifying concurrent communication patterns that evolve over time. This time-varying approach captures how brain region interactions shift dynamically during cognitive processes. Validated on synthetic and multi-region neural recordings datasets, our approach discovers both the directionality and temporal dynamics of neural communication. This work advances our understanding of distributed neural computation and provides a scalable tool for analyzing dynamic brain networks.
Authors: Yanis Lalou, Th\'eo Gnassounou, Antoine Collas, Antoine de Mathelin, Oleksii Kachaiev, Ambroise Odonnat, Alexandre Gramfort, Thomas Moreau, R\'emi Flamary
Abstract: Unsupervised Domain Adaptation (DA) consists of adapting a model trained on a labeled source domain to perform well on an unlabeled target domain with some data distribution shift. While many methods have been proposed in the literature, fair and realistic evaluation remains an open question, particularly due to methodological difficulties in selecting hyperparameters in the unsupervised setting. With SKADA-bench, we propose a framework to evaluate DA methods on diverse modalities, beyond computer vision task that have been largely explored in the literature. We present a complete and fair evaluation of existing shallow algorithms, including reweighting, mapping, and subspace alignment. Realistic hyperparameter selection is performed with nested cross-validation and various unsupervised model selection scores, on both simulated datasets with controlled shifts and real-world datasets across diverse modalities, such as images, text, biomedical, and tabular data. Our benchmark highlights the importance of realistic validation and provides practical guidance for real-life applications, with key insights into the choice and impact of model selection approaches. SKADA-bench is open-source, reproducible, and can be easily extended with novel DA methods, datasets, and model selection criteria without requiring re-evaluating competitors. SKADA-bench is available on Github at https://github.com/scikit-adaptation/skada-bench.
Authors: Rohitash Chandra, Arpit Kapoor, Siddharth Khedkar, Jim Ng, R. Willem Vervoort
Abstract: In recent years, climate extremes such as floods have created significant environmental and economic hazards for Australia. Deep learning methods have been promising for predicting extreme climate events; however, large flooding events present a critical challenge due to factors such as model calibration and missing data. We present an ensemble quantile-based deep learning framework that addresses large-scale streamflow forecasts using quantile regression for uncertainty projections in prediction. We evaluate selected univariate and multivariate deep learning models and catchment strategies. Furthermore, we implement a multistep time-series prediction model using the CAMELS dataset for selected catchments across Australia. The ensemble model employs a set of quantile deep learning models for streamflow determined by historical streamflow data. We utilise the streamflow prediction and obtain flood probability using flood frequency analysis and compare it with historical flooding events for selected catchments. Our results demonstrate notable efficacy and uncertainties in streamflow forecasts with varied catchment properties. Our flood probability estimates show good accuracy in capturing the historical floods from the selected catchments. This underscores the potential for our deep learning framework to revolutionise flood forecasting across diverse regions and be implemented as an early warning system.
Authors: Xiao Han, Xinfeng Zhang, Yiling Wu, Zhenduo Zhang, Zhe Wu
Abstract: Multivariate time series forecasting is a crucial task that predicts the future states based on historical inputs. Related techniques have been developing in parallel with the machine learning community, from early statistical learning methods to current deep learning methods. Despite their significant advancements, existing methods continue to struggle with the challenge of inadequate interpretability. The rise of the Kolmogorov-Arnold Network (KAN) provides a new perspective to solve this challenge, but current work has not yet concluded whether KAN is effective in time series forecasting tasks. In this paper, we aim to evaluate the effectiveness of KANs in time-series forecasting from the perspectives of performance, integrability, efficiency, and interpretability. To this end, we propose the Multi-layer Mixture-of-KAN network (MMK), which achieves excellent performance while retaining KAN's ability to be transformed into a combination of symbolic functions. The core module of MMK is the mixture-of-KAN layer, which uses a mixture-of-experts structure to assign variables to best-matched KAN experts. Then, we explore some useful experimental strategies to deal with the issues in the training stage. Finally, we compare MMK and various baselines on seven datasets. Extensive experimental and visualization results demonstrate that KANs are effective in multivariate time series forecasting. Code is available at: https://github.com/2448845600/EasyTSF.
Authors: Ali Shehper, Anibal M. Medina-Mardones, Lucas Fagan, Bart{\l}omiej Lewandowski, Angus Gruen, Yang Qiu, Piotr Kucharski, Zhenghan Wang, Sergei Gukov
Abstract: Using a long-standing conjecture from combinatorial group theory, we explore, from multiple perspectives, the challenges of finding rare instances carrying disproportionately high rewards. Based on lessons learned in the context defined by the Andrews-Curtis conjecture, we propose algorithmic enhancements and a topological hardness measure with implications for a broad class of search problems. As part of our study, we also address several open mathematical questions. Notably, we demonstrate the length reducibility of all but two presentations in the Akbulut-Kirby series (1981), and resolve various potential counterexamples in the Miller-Schupp series (1991), including three infinite subfamilies.
Authors: Defu Cao, Wen Ye, Yizhou Zhang, Yan Liu
Abstract: Foundation models, particularly Large Language Models (LLMs), have revolutionized text and video processing, yet time series data presents distinct challenges for such approaches due to domain-specific features such as missing values, multi-resolution characteristics, etc. Furthermore, the de-facto autoregressive transformers tend to learn deterministic temporal dependencies within pre-trained data while overlooking inherent uncertainties and lacking integration of physical constraints. In this paper, we introduce TimeDiT, a diffusion transformer model that synergistically combines transformer-based temporal dependency learning with diffusion-based probabilistic sampling. TimeDiT employs a unified masking mechanism to harmonize the training and inference process across diverse tasks while introducing a theoretically grounded, finetuning-free model editing strategy that enables flexible integration of external knowledge during sampling. Acknowledging the challenges of unifying multiple downstream tasks under a single model, our systematic evaluation demonstrates TimeDiT's effectiveness both in fundamental tasks, i.e., forecasting and imputation, through zero-shot/fine-tuning; and in domain tasks, i.e., multi-resolution forecasting, anomaly detection, and data generation, establishing it as a \textit{proto-foundation model} that bridges the gap between general-purpose and domain-specific models.
Authors: Jiahao Lai, Jiaqi Li, Jian Xu, Yanru Wu, Boshi Tang, Siqi Chen, Yongfeng Huang, Wenbo Ding, Yang Li
Abstract: Federated Learning (FL) offers a decentralized approach to model training, where data remains local and only model parameters are shared between the clients and the central server. Traditional methods, such as Federated Averaging (FedAvg), linearly aggregate these parameters which are usually trained on heterogeneous data distributions, potentially overlooking the complex, high-dimensional nature of the parameter space. This can result in degraded performance of the aggregated model. While personalized FL approaches can mitigate the heterogeneous data issue to some extent, the limitation of linear aggregation remains unresolved. To alleviate this issue, we investigate the generative approach of diffusion model and propose a novel generative parameter aggregation framework for personalized FL, \texttt{pFedGPA}. In this framework, we deploy a diffusion model on the server to integrate the diverse parameter distributions and propose a parameter inversion method to efficiently generate a set of personalized parameters for each client. This inversion method transforms the uploaded parameters into a latent code, which is then aggregated through denoising sampling to produce the final personalized parameters. By encoding the dependence of a client's model parameters on the specific data distribution using the high-capacity diffusion model, \texttt{pFedGPA} can effectively decouple the complexity of the overall distribution of all clients' model parameters from the complexity of each individual client's parameter distribution. Our experimental results consistently demonstrate the superior performance of the proposed method across multiple datasets, surpassing baseline approaches.
Authors: Bruce W. Lee, Inkit Padhi, Karthikeyan Natesan Ramamurthy, Erik Miehling, Pierre Dognin, Manish Nagireddy, Amit Dhurandhar
Abstract: LLMs have shown remarkable capabilities, but precisely controlling their response behavior remains challenging. Existing activation steering methods alter LLM behavior indiscriminately, limiting their practical applicability in settings where selective responses are essential, such as content moderation or domain-specific assistants. In this paper, we propose Conditional Activation Steering (CAST), which analyzes LLM activation patterns during inference to selectively apply or withhold activation steering based on the input context. Our method is based on the observation that different categories of prompts activate distinct patterns in the model's hidden states. Using CAST, one can systematically control LLM behavior with rules like "if input is about hate speech or adult content, then refuse" or "if input is not about legal advice, then refuse." This allows for selective modification of responses to specific content while maintaining normal responses to other content, all without requiring weight optimization. We release an open-source implementation of our framework at
Authors: Roman Joeres, Daniel Bojar
Abstract: Glycans are the most complex biological sequence, with monosaccharides forming extended, non-linear sequences. As post-translational modifications, they modulate protein structure, function, and interactions. Due to their diversity and complexity, predictive models of glycan properties and functions are still insufficient. Graph Neural Networks (GNNs) are deep learning models designed to process and analyze graph-structured data. These architectures leverage the connectivity and relational information in graphs to learn effective representations of nodes, edges, and entire graphs. Iteratively aggregating information from neighboring nodes, GNNs capture complex patterns within graph data, making them particularly well-suited for tasks such as link prediction or graph classification across domains. This work presents a new model architecture based on combinatorial complexes and higher-order message passing to extract features from glycan structures into a latent space representation. The architecture is evaluated on an improved GlycanML benchmark suite, establishing a new state-of-the-art performance. We envision that these improvements will spur further advances in computational glycosciences and reveal the roles of glycans in biology.
Authors: Francisco N. F. Q. Simoes, Mehdi Dastani, Thijs van Ommen
Abstract: To effectively study complex causal systems, it is often useful to construct abstractions of parts of the system by discarding irrelevant details while preserving key features. The Information Bottleneck (IB) method is a widely used approach to construct variable abstractions by compressing random variables while retaining predictive power over a target variable. Traditional methods like IB are purely statistical and ignore underlying causal structures, making them ill-suited for causal tasks. We propose the Causal Information Bottleneck (CIB), a causal extension of the IB, which compresses a set of chosen variables while maintaining causal control over a target variable. This method produces abstractions of (sets of) variables which are causally interpretable, give us insight about the interactions between the abstracted variables and the target variable, and can be used when reasoning about interventions. We present experimental results demonstrating that the learned abstractions accurately capture causal relations as intended.
Authors: Ulyana Piterbarg, Lerrel Pinto, Rob Fergus
Abstract: Software engineers mainly write code by editing existing programs. In contrast, language models (LMs) autoregressively synthesize programs in a single pass. One explanation for this is the scarcity of sequential edit data. While high-quality instruction data for code synthesis is scarce, edit data for synthesis is even scarcer. To fill this gap, we develop a synthetic data generation algorithm called LintSeq. This algorithm refactors programs into sequences of synthetic edits by using a linter to procedurally sample across interdependent lines of source code. Synthetic edits sampled with LintSeq reflect the syntax and semantics of their programming language. To test the algorithm, we use it to refactor a dataset of instruction + program pairs into instruction + program-diff-sequence tuples. Then, we fine-tune a series of smaller LMs ranging from 2.6B to 14B parameters on both the re-factored and original versions of this dataset. We perform comprehensive evaluations comparing edit sequence code LMs against baselines on HumanEval, MBPP(+), CodeContests, DS-1000, and BigCodeBench. We show that models fine-tuned to iteratively synthesize code match or outperform baselines on pass@1, and exhibit better scaling across higher pass@k as a function of total test-time FLOPs. Finally, we also pretrain our own tiny LMs for code understanding. We show that fine-tuning these models to synthesize code edit-by-edit results in strong performance on HumanEval and MBPP(+) compared to existing code language models of similar scale such as CodeT5+, AlphaCode, and Codex.
Authors: Changdae Oh, Yixuan Li, Kyungwoo Song, Sangdoo Yun, Dongyoon Han
Abstract: Adapting a pre-trained foundation model on downstream tasks should ensure robustness against distribution shifts without the need to retrain the whole model. Although existing weight interpolation methods are simple yet effective, we argue their static nature limits downstream performance while achieving efficiency. In this work, we propose DaWin, a training-free dynamic weight interpolation method that leverages the entropy of individual models over each unlabeled test sample to assess model expertise, and compute per-sample interpolation coefficients dynamically. Unlike previous works that typically rely on additional training to learn such coefficients, our approach requires no training. Then, we propose a mixture modeling approach that greatly reduces inference overhead raised by dynamic interpolation. We validate DaWin on the large-scale visual recognition benchmarks, spanning 14 tasks across robust fine-tuning -- ImageNet and derived five distribution shift benchmarks -- and multi-task learning with eight classification tasks. Results demonstrate that DaWin achieves significant performance gain in considered settings, with minimal computational overhead. We further discuss DaWin's analytic behavior to explain its empirical success.
Authors: Peiyuan Liu, Beiliang Wu, Yifan Hu, Naiqi Li, Tao Dai, Jigang Bao, Shu-tao Xia
Abstract: Non-stationarity poses significant challenges for multivariate time series forecasting due to the inherent short-term fluctuations and long-term trends that can lead to spurious regressions or obscure essential long-term relationships. Most existing methods either eliminate or retain non-stationarity without adequately addressing its distinct impacts on short-term and long-term modeling. Eliminating non-stationarity is essential for avoiding spurious regressions and capturing local dependencies in short-term modeling, while preserving it is crucial for revealing long-term cointegration across variates. In this paper, we propose TimeBridge, a novel framework designed to bridge the gap between non-stationarity and dependency modeling in long-term time series forecasting. By segmenting input series into smaller patches, TimeBridge applies Integrated Attention to mitigate short-term non-stationarity and capture stable dependencies within each variate, while Cointegrated Attention preserves non-stationarity to model long-term cointegration across variates. Extensive experiments show that TimeBridge consistently achieves state-of-the-art performance in both short-term and long-term forecasting. Additionally, TimeBridge demonstrates exceptional performance in financial forecasting on the CSI 500 and S&P 500 indices, further validating its robustness and effectiveness. Code is available at https://github.com/Hank0626/TimeBridge.
Authors: Divyat Mahajan, Mohammad Pezeshki, Charles Arnal, Ioannis Mitliagkas, Kartik Ahuja, Pascal Vincent
Abstract: Compositional generalization is a crucial step towards developing data-efficient intelligent machines that generalize in human-like ways. In this work, we tackle a challenging form of distribution shift, termed compositional shift, where some attribute combinations are completely absent at training but present in the test distribution. This shift tests the model's ability to generalize compositionally to novel attribute combinations in discriminative tasks. We model the data with flexible additive energy distributions, where each energy term represents an attribute, and derive a simple alternative to empirical risk minimization termed compositional risk minimization (CRM). We first train an additive energy classifier to predict the multiple attributes and then adjust this classifier to tackle compositional shifts. We provide an extensive theoretical analysis of CRM, where we show that our proposal extrapolates to special affine hulls of seen attribute combinations. Empirical evaluations on benchmark datasets confirms the improved robustness of CRM compared to other methods from the literature designed to tackle various forms of subpopulation shifts.
Authors: Mathilde Papillon, Guillermo Bern\'ardez, Claudio Battiloro, Nina Miolane
Abstract: Graph Neural Networks (GNNs) excel in learning from relational datasets, processing node and edge features in a way that preserves the symmetries of the graph domain. However, many complex systems -- such as biological or social networks--involve multiway complex interactions that are more naturally represented by higher-order topological domains. The emerging field of Topological Deep Learning (TDL) aims to accommodate and leverage these higher-order structures. Combinatorial Complex Neural Networks (CCNNs), fairly general TDL models, have been shown to be more expressive and better performing than GNNs. However, differently from the GNN ecosystem, TDL lacks a principled and standardized framework for easily defining new architectures, restricting its accessibility and applicability. To address this issue, we introduce Generalized CCNNs (GCCNs), a novel simple yet powerful family of TDL models that can be used to systematically transform any (graph) neural network into its TDL counterpart. We prove that GCCNs generalize and subsume CCNNs, while extensive experiments on a diverse class of GCCNs show that these architectures consistently match or outperform CCNNs, often with less model complexity. In an effort to accelerate and democratize TDL, we introduce TopoTune, a lightweight software for defining, building, and training GCCNs with unprecedented flexibility and ease.
Authors: Matthew Zurek, Yudong Chen
Abstract: We study the sample complexity of the plug-in approach for learning $\varepsilon$-optimal policies in average-reward Markov decision processes (MDPs) with a generative model. The plug-in approach constructs a model estimate then computes an average-reward optimal policy in the estimated model. Despite representing arguably the simplest algorithm for this problem, the plug-in approach has never been theoretically analyzed. Unlike the more well-studied discounted MDP reduction method, the plug-in approach requires no prior problem information or parameter tuning. Our results fill this gap and address the limitations of prior approaches, as we show that the plug-in approach is optimal in several well-studied settings without using prior knowledge. Specifically it achieves the optimal diameter- and mixing-based sample complexities of $\widetilde{O}\left(SA \frac{D}{\varepsilon^2}\right)$ and $\widetilde{O}\left(SA \frac{\tau_{\mathrm{unif}}}{\varepsilon^2}\right)$, respectively, without knowledge of the diameter $D$ or uniform mixing time $\tau_{\mathrm{unif}}$. We also obtain span-based bounds for the plug-in approach, and complement them with algorithm-specific lower bounds suggesting that they are unimprovable. Our results require novel techniques for analyzing long-horizon problems which may be broadly useful and which also improve results for the discounted plug-in approach, removing effective-horizon-related sample size restrictions and obtaining the first optimal complexity bounds for the full range of sample sizes without reward perturbation.
Authors: Ching Lam Choi, Alexandre Duplessis, Serge Belongie
Abstract: Gradient-based interpretations often require an anchor point of comparison to avoid saturation in computing feature importance. We show that current baselines defined using static functions--constant mapping, averaging or blurring--inject harmful colour, texture or frequency assumptions that deviate from model behaviour. This leads to accumulation of irregular gradients, resulting in attribution maps that are biased, fragile and manipulable. Departing from the static approach, we propose UNI to compute an (un)learnable, debiased and adaptive baseline by perturbing the input towards an unlearning direction of steepest ascent. Our method discovers reliable baselines and succeeds in erasing salient features, which in turn locally smooths the high-curvature decision boundaries. Our analyses point to unlearning as a promising avenue for generating faithful, efficient and robust interpretations.
Authors: Vinith M. Suriyakumar, Rohan Alur, Ayush Sekhari, Manish Raghavan, Ashia C. Wilson
Abstract: Text-to-image diffusion models rely on massive, web-scale datasets. Training them from scratch is computationally expensive, and as a result, developers often prefer to make incremental updates to existing models. These updates often compose fine-tuning steps (to learn new concepts or improve model performance) with "unlearning" steps (to "forget" existing concepts, such as copyrighted works or explicit content). In this work, we demonstrate a critical and previously unknown vulnerability that arises in this paradigm: even under benign, non-adversarial conditions, fine-tuning a text-to-image diffusion model on seemingly unrelated images can cause it to "relearn" concepts that were previously "unlearned." We comprehensively investigate the causes and scope of this phenomenon, which we term concept resurgence, by performing a series of experiments which compose "concept unlearning" with subsequent fine-tuning of Stable Diffusion v1.4 and Stable Diffusion v2.1. Our findings underscore the fragility of composing incremental model updates, and raise serious new concerns about current approaches to ensuring the safety and alignment of text-to-image diffusion models.
Authors: Kaixuan Ji, Guanlin Liu, Ning Dai, Qingping Yang, Renjie Zheng, Zheng Wu, Chen Dun, Quanquan Gu, Lin Yan
Abstract: Reinforcement Learning (RL) plays a crucial role in aligning large language models (LLMs) with human preferences and improving their ability to perform complex tasks. However, current approaches either require significant computational resources due to the use of multiple models and extensive online sampling for training (e.g., PPO) or are framed as bandit problems (e.g., DPO, DRO), which often struggle with multi-step reasoning tasks, such as math problem solving and complex reasoning that involve long chains of thought. To overcome these limitations, we introduce Direct Q-function Optimization (DQO), which formulates the response generation process as a Markov Decision Process (MDP) and utilizes the soft actor-critic (SAC) framework to optimize a Q-function directly parameterized by the language model. The MDP formulation of DQO offers structural advantages over bandit-based methods, enabling more effective process supervision. Experimental results on two math problem-solving datasets, GSM8K and MATH, demonstrate that DQO outperforms previous methods, establishing it as a promising offline reinforcement learning approach for aligning language models.
Authors: Jingyang Qiao, Zhizhong Zhang, Xin Tan, Yanyun Qu, Shouhong Ding, Yuan Xie
Abstract: Continual Instruction Tuning (CIT) is adopted to continually instruct Large Models to follow human intent data by data. It is observed that existing gradient update would heavily destroy the performance on previous datasets during CIT process. Instead, Exponential Moving Average (EMA), owns the ability to trace previous parameters, which can aid in decreasing forgetting. Nonetheless, its stable balance weight fails to deal with the ever-changing datasets, leading to the out-of-balance between plasticity and stability. In this paper, we propose a general continual instruction tuning framework to address the challenge. Starting from the trade-off prerequisite and EMA update, we propose the plasticity and stability ideal condition. Based on Taylor expansion in the loss function, we find the optimal balance weight can be automatically determined by the gradients and learned parameters. Therefore, we propose a stable-plasticity balanced coefficient to avoid knowledge confusion. Based on the semantic similarity of the instructions, we can determine whether to retrain or expand the training parameters and allocate the most suitable parameters for the testing instances. Extensive experiments across multiple continual instruction tuning benchmarks demonstrate that our approach not only enhances anti-forgetting capabilities but also significantly improves overall continual tuning performance. For example, based on LLaVA-7B, the forgetting is reduced from 5.42 to 1.93. Our code will be made publicly available soon.
Authors: Hung-Chieh Fang, Po-Yi Lu, Hsuan-Tien Lin
Abstract: Universal Domain Adaptation (UniDA) addresses unsupervised domain adaptation where target classes may differ arbitrarily from source ones, except for a shared subset. An important approach, partial domain matching (PDM), aligns only shared classes but struggles in extreme cases where many source classes are absent in the target domain, underperforming the most naive baseline that trains on only source data. In this work, we identify that the failure of PDM for extreme UniDA stems from dimensional collapse (DC) in target representations. To address target DC, we propose to jointly leverage the alignment and uniformity techniques in modern self-supervised learning (SSL) on the unlabeled target data to preserve the intrinsic structure of the learned representations. Our experimental results confirm that SSL consistently advances PDM and delivers new state-of-the-art results across a broader benchmark of UniDA scenarios with different portions of shared classes, representing a crucial step toward truly comprehensive UniDA.
Authors: Florian E. Dorner, Vivian Y. Nastl, Moritz Hardt
Abstract: High quality annotations are increasingly a bottleneck in the explosively growing machine learning ecosystem. Scalable evaluation methods that avoid costly annotation have therefore become an important research ambition. Many hope to use strong existing models in lieu of costly labels to provide cheap model evaluations. Unfortunately, this method of using models as judges introduces biases, such as self-preferencing, that can distort model comparisons. An emerging family of debiasing tools promises to fix these issues by using a few high quality labels to debias a large number of model judgments. In this paper, we study how far such debiasing methods, in principle, can go. Our main result shows that when the judge is no more accurate than the evaluated model, no debiasing method can decrease the required amount of ground truth labels by more than half. Our result speaks to the severe limitations of the LLM-as-a-judge paradigm at the evaluation frontier where the goal is to assess newly released models that are possibly better than the judge. Through an empirical evaluation, we demonstrate that the sample size savings achievable in practice are even more modest than what our theoretical limit suggests. Along the way, our work provides new observations about debiasing methods for model evaluation, and points out promising avenues for future work.
Authors: Minxing Zheng, Shixiang Zhu
Abstract: Conformal prediction (CP) provides model-agnostic uncertainty quantification with guaranteed coverage, but conventional methods often produce overly conservative uncertainty sets, especially in multi-dimensional settings. This limitation arises from simplistic non-conformity scores that rely solely on prediction error, failing to capture the prediction error distribution's complexity. To address this, we propose a generative conformal prediction framework with vectorized non-conformity scores, leveraging a generative model to sample multiple predictions from the fitted data distribution. By computing non-conformity scores across these samples and estimating empirical quantiles at different density levels, we construct adaptive uncertainty sets using density-ranked uncertainty balls. This approach enables more precise uncertainty allocation -- yielding larger prediction sets in high-confidence regions and smaller or excluded sets in low-confidence regions -- enhancing both flexibility and efficiency. We establish theoretical guarantees for statistical validity and demonstrate through extensive numerical experiments that our method outperforms state-of-the-art techniques on synthetic and real-world datasets.
Authors: Tonglong Wei, Yan Lin, Youfang Lin, Shengnan Guo, Jilin Hu, Haitao Yuan, Gao Cong, Huaiyu Wan
Abstract: Spatiotemporal trajectory data is crucial for various applications. However, issues such as device malfunctions and network instability often cause sparse trajectories, leading to lost detailed movement information. Recovering the missing points in sparse trajectories to restore the detailed information is thus essential. Despite recent progress, several challenges remain. First, the lack of large-scale dense trajectory data makes it difficult to train a trajectory recovery model from scratch. Second, the varying spatiotemporal correlations in sparse trajectories make it hard to generalize recovery across different sampling intervals. Third, the lack of location information complicates the extraction of road conditions for missing points. To address these challenges, we propose a novel trajectory recovery model called PLMTrajRec. It leverages the scalability of a pre-trained language model (PLM) and can be fine-tuned with only a limited set of dense trajectories. To handle different sampling intervals in sparse trajectories, we first convert each trajectory's sampling interval and movement features into natural language representations, allowing the PLM to recognize its interval. We then introduce a trajectory encoder to unify trajectories of varying intervals into a single interval and capture their spatiotemporal relationships. To obtain road conditions for missing points, we propose an area flow-guided implicit trajectory prompt, which models road conditions by collecting traffic flows in each region. We also introduce a road condition passing mechanism that uses observed points' road conditions to infer those of the missing points. Experiments on two public trajectory datasets with three sampling intervals each demonstrate the effectiveness, scalability, and generalization ability of PLMTrajRec.
Authors: Pedro Valdeira, Shiqiang Wang, Yuejie Chi
Abstract: Vertical federated learning trains models from feature-partitioned datasets across multiple clients, who collaborate without sharing their local data. Standard approaches assume that all feature partitions are available during both training and inference. Yet, in practice, this assumption rarely holds, as for many samples only a subset of the clients observe their partition. However, not utilizing incomplete samples during training harms generalization, and not supporting them during inference limits the utility of the model. Moreover, if any client leaves the federation after training, its partition becomes unavailable, rendering the learned model unusable. Missing feature blocks are therefore a key challenge limiting the applicability of vertical federated learning in real-world scenarios. To address this, we propose LASER-VFL, a vertical federated learning method for efficient training and inference of split neural network-based models that is capable of handling arbitrary sets of partitions. Our approach is simple yet effective, relying on the sharing of model parameters and on task-sampling to train a family of predictors. We show that LASER-VFL achieves a $\mathcal{O}({1}/{\sqrt{T}})$ convergence rate for nonconvex objectives and, under the Polyak-{\L}ojasiewicz inequality, it achieves linear convergence to a neighborhood of the optimum. Numerical experiments show improved performance of LASER-VFL over the baselines. Remarkably, this is the case even in the absence of missing features. For example, for CIFAR-100, we see an improvement in accuracy of $18.2\%$ when each of four feature blocks is observed with a probability of 0.5 and of $7.4\%$ when all features are observed. The code for this work is available at https://github.com/Valdeira/LASER-VFL.
Authors: Tom A. Lamb, Adam Davies, Alasdair Paren, Philip H. S. Torr, Francesco Pinto
Abstract: Despite the success of Instruction Tuning (IT) in training large language models (LLMs) to perform arbitrary user-specified tasks, these models often still leverage spurious or biased features learned from their training data, leading to undesired behaviours when deploying them in new contexts. In this work, we introduce Focus Instruction Tuning (FIT), which trains LLMs to condition their responses by focusing on specific features whilst ignoring others, leading to different behaviours based on what features are specified. Across several experimental settings, we show that focus-tuned models can be adaptively steered by focusing on different features at inference-time: for instance, robustness can be improved by focusing on task-causal features and ignoring spurious features, and social bias can be mitigated by ignoring demographic categories. Furthermore, FIT can steer behaviour in new contexts, generalising under distribution shift and to new unseen features at inference time, and thereby facilitating more robust, fair, and controllable LLM applications in real-world environments.
Authors: Moritz Haas, Jin Xu, Volkan Cevher, Leena Chennuru Vankadara
Abstract: Sharpness Aware Minimization (SAM) enhances performance across various neural architectures and datasets. As models are continually scaled up to improve performance, a rigorous understanding of SAM's scaling behaviour is paramount. To this end, we study the infinite-width limit of neural networks trained with SAM, using the Tensor Programs framework. Our findings reveal that the dynamics of standard SAM effectively reduce to applying SAM solely in the last layer in wide neural networks, even with optimal hyperparameters. In contrast, we identify a stable parameterization with layerwise perturbation scaling, which we call $\textit{Maximal Update and Perturbation Parameterization}$ ($\mu$P$^2$), that ensures all layers are both feature learning and effectively perturbed in the limit. Through experiments with MLPs, ResNets and Vision Transformers, we empirically demonstrate that $\mu$P$^2$ achieves hyperparameter transfer of the joint optimum of learning rate and perturbation radius across model scales. Moreover, we provide an intuitive condition to derive $\mu$P$^2$ for other perturbation rules like Adaptive SAM and SAM-ON, also ensuring balanced perturbation effects across all layers.
Authors: Yanlong Wang, Jian Xu, Fei Ma, Shao-Lun Huang, Danny Dongning Sun, Xiao-Ping Zhang
Abstract: Time series forecasting remains a critical challenge across various domains, often complicated by high-dimensional data and long-term dependencies. This paper presents a novel transformer architecture for time series forecasting, incorporating two key innovations: parameter sharing (PS) and Spatial-Temporal Segment Attention (SegAtt). We also define the time series segment as the concatenation of sequence patches from the same positions across different variables. The proposed model, PSformer, reduces the number of training parameters through the parameter sharing mechanism, thereby improving model efficiency and scalability. The introduction of SegAtt could enhance the capability of capturing local spatio-temporal dependencies by computing attention over the segments, and improve global representation by integrating information across segments. The combination of parameter sharing and SegAtt significantly improves the forecasting performance. Extensive experiments on benchmark datasets demonstrate that PSformer outperforms popular baselines and other transformer-based approaches in terms of accuracy and scalability, establishing itself as an accurate and scalable tool for time series forecasting.
Authors: Usha Bhalla, Suraj Srinivas, Asma Ghandeharioun, Himabindu Lakkaraju
Abstract: With the growing complexity and capability of large language models, a need to understand model reasoning has emerged, often motivated by an underlying goal of controlling and aligning models. While numerous interpretability and steering methods have been proposed as solutions, they are typically designed either for understanding or for control, seldom addressing both. Additionally, the lack of standardized applications, motivations, and evaluation metrics makes it difficult to assess methods' practical utility and efficacy. To address the aforementioned issues, we argue that intervention is a fundamental goal of interpretability and introduce success criteria to evaluate how well methods can control model behavior through interventions. To evaluate existing methods for this ability, we unify and extend four popular interpretability methods-sparse autoencoders, logit lens, tuned lens, and probing-into an abstract encoder-decoder framework, enabling interventions on interpretable features that can be mapped back to latent representations to control model outputs. We introduce two new evaluation metrics: intervention success rate and coherence-intervention tradeoff, designed to measure the accuracy of explanations and their utility in controlling model behavior. Our findings reveal that (1) while current methods allow for intervention, their effectiveness is inconsistent across features and models, (2) lens-based methods outperform SAEs and probes in achieving simple, concrete interventions, and (3) mechanistic interventions often compromise model coherence, underperforming simpler alternatives, such as prompting, and highlighting a critical shortcoming of current interpretability approaches in applications requiring control.
Authors: Heyang Zhao, Chenlu Ye, Quanquan Gu, Tong Zhang
Abstract: Reverse-Kullback-Leibler (KL) regularization has emerged to be a predominant technique used to enhance policy optimization in reinforcement learning (RL) and reinforcement learning from human feedback (RLHF), which forces the learned policy to stay close to a reference policy. While the effectiveness and necessity of KL-regularization have been empirically demonstrated in various practical scenarios, current theoretical analysis of KL-regularized RLHF still obtains the same $\mathcal{O}(1 / \epsilon^2)$ sample complexity as problems without KL-regularization. To understand the fundamental distinction between policy learning objectives with KL-regularization and ones without KL-regularization, we are the first to theoretically demonstrate the power of KL-regularization by providing a sharp analysis for KL-regularized contextual bandits and RLHF, revealing an $\mathcal{O}(1 / \epsilon)$ sample complexity when $\epsilon$ is sufficiently small. We further explore the role of data coverage in contextual bandits and RLHF. While the coverage assumption is commonly employed in offline RLHF to link the samples from the reference policy to the optimal policy, often at the cost of a multiplicative dependence on the coverage coefficient, its impact on the sample complexity of online RLHF remains unclear. Previous theoretical analyses of online RLHF typically require explicit exploration and additional structural assumptions on the reward function class. In contrast, we show that with sufficient coverage from the reference policy, a simple two-stage mixed sampling strategy can achieve a sample complexity with only an additive dependence on the coverage coefficient. Our results provide a comprehensive understanding of the roles of KL-regularization and data coverage in RLHF, shedding light on the design of more efficient RLHF algorithms.
Authors: Lena Stempfle, Arthur James, Julie Josse, Tobias Gauss, Fredrik D. Johansson
Abstract: Inherently interpretable machine learning (IML) models offer valuable support for clinical decision-making but face challenges when features contain missing values. Traditional approaches, such as imputation or discarding incomplete records, are often impractical in scenarios where data is missing at test time. We surveyed 55 clinicians from 29 French trauma centers, collecting 20 complete responses to study their interaction with three IML models in a real-world clinical setting for predicting hemorrhagic shock with missing values. Our findings reveal that while clinicians recognize the value of interpretability and are familiar with common IML approaches, traditional imputation techniques often conflict with their intuition. Instead of imputing unobserved values, they rely on observed features combined with medical intuition and experience. As a result, methods that natively handle missing values are preferred. These findings underscore the need to integrate clinical reasoning into future IML models to enhance human-computer interaction.
Authors: Xiaoxuan Hou, Jiayi Yuan, Joel Z. Leibo, Natasha Jaques
Abstract: InvestESG is a novel multi-agent reinforcement learning (MARL) benchmark designed to study the impact of Environmental, Social, and Governance (ESG) disclosure mandates on corporate climate investments. The benchmark models an intertemporal social dilemma where companies balance short-term profit losses from climate mitigation efforts and long-term benefits from reducing climate risk, while ESG-conscious investors attempt to influence corporate behavior through their investment decisions. Companies allocate capital across mitigation, greenwashing, and resilience, with varying strategies influencing climate outcomes and investor preferences. We are releasing open-source versions of InvestESG in both PyTorch and JAX, which enable scalable and hardware-accelerated simulations for investigating competing incentives in mitigate climate change. Our experiments show that without ESG-conscious investors with sufficient capital, corporate mitigation efforts remain limited under the disclosure mandate. However, when a critical mass of investors prioritizes ESG, corporate cooperation increases, which in turn reduces climate risks and enhances long-term financial stability. Additionally, providing more information about global climate risks encourages companies to invest more in mitigation, even without investor involvement. Our findings align with empirical research using real-world data, highlighting MARL's potential to inform policy by providing insights into large-scale socio-economic challenges through efficient testing of alternative policy and market designs.
Authors: Daniel Jenson, Jhonathan Navott, Mengyan Zhang, Makkunda Sharma, Elizaveta Semenova, Seth Flaxman
Abstract: Neural Processes (NPs) are a rapidly evolving class of models designed to directly model the posterior predictive distribution of stochastic processes. Originally developed as a scalable alternative to Gaussian Processes (GPs), which are limited by $O(n^3)$ runtime complexity, the most accurate modern NPs can often rival GPs but still suffer from an $O(n^2)$ bottleneck due to their attention mechanism. We introduce the Transformer Neural Process - Kernel Regression (TNP-KR), a scalable NP featuring: (1) a Kernel Regression Block (KRBlock), a simple, extensible, and parameter efficient transformer block with complexity $O(n_c^2 + n_c n_t)$, where $n_c$ and $n_t$ are the number of context and test points, respectively; (2) a kernel-based attention bias; and (3) two novel attention mechanisms: scan attention (SA), a memory-efficient scan-based attention that when paired with a kernel-based bias can make TNP-KR translation invariant, and deep kernel attention (DKA), a Performer-style attention that implicitly incoporates a distance bias and further reduces complexity to $O(n_c)$. These enhancements enable both TNP-KR variants to perform inference with 100K context points on over 1M test points in under a minute on a single 24GB GPU. On benchmarks spanning meta regression, Bayesian optimization, image completion, and epidemiology, TNP-KR with DKA outperforms its Performer counterpart on nearly every benchmark, while TNP-KR with SA achieves state-of-the-art results.
Authors: Jiani Yan, Charles Rahal
Abstract: We propose a rigorous decomposition of predictive error, highlighting that not all 'irreducible' error is genuinely immutable. Many domains stand to benefit from iterative enhancements in measurement, construct validity, and modeling. Our approach demonstrates how apparently 'unpredictable' outcomes can become more tractable with improved data (across both target and features) and refined algorithms. By distinguishing aleatoric from epistemic error, we delineate how accuracy may asymptotically improve--though inherent stochasticity may remain--and offer a robust framework for advancing computational research.
Authors: Abulikemu Abuduweili, Changliu Liu
Abstract: Adaptive gradient optimization methods, such as Adam, are prevalent in training deep neural networks across diverse machine learning tasks due to their ability to achieve faster convergence. However, these methods often suffer from suboptimal generalization compared to stochastic gradient descent (SGD) and exhibit instability, particularly when training Transformer models. In this work, we show the standard initialization of the second-order moment estimation ($v_0 =0$) as a significant factor contributing to these limitations. We introduce simple yet effective solutions: initializing the second-order moment estimation with non-zero values, using either data-driven or random initialization strategies. Empirical evaluations demonstrate that our approach not only stabilizes convergence but also enhances the final performance of adaptive gradient optimizers. Furthermore, by adopting the proposed initialization strategies, Adam achieves performance comparable to many recently proposed variants of adaptive gradient optimization methods. Our code is available at https://github.com/Walleclipse/Adam_Initialization.
Authors: Shicheng Zhou, Jingju Liu, Yuliang Lu, Jiahai Yang, Yue Zhang, Jie Chen
Abstract: With increasing numbers of vulnerabilities exposed on the internet, autonomous penetration testing (pentesting) has emerged as a promising research area. Reinforcement learning (RL) is a natural fit for studying this topic. However, two key challenges limit the applicability of RL-based autonomous pentesting in real-world scenarios: (a) training environment dilemma -- training agents in simulated environments is sample-efficient while ensuring their realism remains challenging; (b) poor generalization ability -- agents' policies often perform poorly when transferred to unseen scenarios, with even slight changes potentially causing significant generalization gap. To this end, we propose GAP, a generalizable autonomous pentesting framework that aims to realizes efficient policy training in realistic environments and train generalizable agents capable of drawing inferences about other cases from one instance. GAP introduces a Real-to-Sim-to-Real pipeline that (a) enables end-to-end policy learning in unknown real environments while constructing realistic simulations; (b) improves agents' generalization ability by leveraging domain randomization and meta-RL learning.Specially, we are among the first to apply domain randomization in autonomous pentesting and propose a large language model-powered domain randomization method for synthetic environment generation. We further apply meta-RL to improve agents' generalization ability in unseen environments by leveraging synthetic environments. The combination of two methods effectively bridges the generalization gap and improves agents' policy adaptation performance.Experiments are conducted on various vulnerable virtual machines, with results showing that GAP can enable policy learning in various realistic environments, achieve zero-shot policy transfer in similar environments, and realize rapid policy adaptation in dissimilar environments.
Authors: Konstantin Donhauser, Kristina Ulicna, Gemma Elyse Moran, Aditya Ravuri, Kian Kenyon-Dean, Cian Eastwood, Jason Hartford
Abstract: Dictionary learning (DL) has emerged as a powerful interpretability tool for large language models. By extracting known concepts (e.g., Golden-Gate Bridge) from human-interpretable data (e.g., text), sparse DL can elucidate a model's inner workings. In this work, we ask if DL can also be used to discover unknown concepts from less human-interpretable scientific data (e.g., cell images), ultimately enabling modern approaches to scientific discovery. As a first step, we use DL algorithms to study microscopy foundation models trained on multi-cell image data, where little prior knowledge exists regarding which high-level concepts should arise. We show that sparse dictionaries indeed extract biologically-meaningful concepts such as cell type and genetic perturbation type. We also propose Iterative Codebook Feature Learning~(ICFL) and combine it with a pre-processing step which uses PCA whitening from a control dataset. In our experiments, we demonstrate that both ICFL and PCA improve the selectivity of extracted features compared to TopK sparse autoencoders.
Authors: Artyom Stitsyuk, Jaesik Choi
Abstract: In recent years, the application of transformer-based models in time-series forecasting has received significant attention. While often demonstrating promising results, the transformer architecture encounters challenges in fully exploiting the temporal relations within time series data due to its attention mechanism. In this work, we design eXponential Patch (xPatch for short), a novel dual-stream architecture that utilizes exponential decomposition. Inspired by the classical exponential smoothing approaches, xPatch introduces the innovative seasonal-trend exponential decomposition module. Additionally, we propose a dual-flow architecture that consists of an MLP-based linear stream and a CNN-based non-linear stream. This model investigates the benefits of employing patching and channel-independence techniques within a non-transformer model. Finally, we develop a robust arctangent loss function and a sigmoid learning rate adjustment scheme, which prevent overfitting and boost forecasting performance. The code is available at the following repository: https://github.com/stitsyuk/xPatch.
Authors: Hoang-Thang Ta, Duy-Quy Thai, Anh Tran, Grigori Sidorov, Alexander Gelbukh
Abstract: Kolmogorov-Arnold Networks (KANs) represent an innovation in neural network architectures, offering a compelling alternative to Multi-Layer Perceptrons (MLPs) in models such as Convolutional Neural Networks (CNNs), Recurrent Neural Networks (RNNs), and Transformers. By advancing network design, KANs drive groundbreaking research and enable transformative applications across various scientific domains involving neural networks. However, existing KANs often require significantly more parameters in their network layers than MLPs. To address this limitation, this paper introduces PRKANs (Parameter-Reduced Kolmogorov-Arnold Networks), which employ several methods to reduce the parameter count in KAN layers, making them comparable to MLP layers. Experimental results on the MNIST and Fashion-MNIST datasets demonstrate that PRKANs outperform several existing KANs, and their variant with attention mechanisms rivals the performance of MLPs, albeit with slightly longer training times. Furthermore, the study highlights the advantages of Gaussian Radial Basis Functions (GRBFs) and layer normalization in KAN designs. The repository for this work is available at: https://github.com/hoangthangta/All-KAN.
Authors: Kaiqu Liang, Haimin Hu, Ryan Liu, Thomas L. Griffiths, Jaime Fern\'andez Fisac
Abstract: While Reinforcement Learning from Human Feedback (RLHF) has shown promise in aligning generative AI, we present empirical evidence that it can also cause severe, systematic misalignment. We hypothesize that this stems from evaluator feedback depending on downstream outcome predictions (foresight) that can be influenced by the AI's output, inducing Goodhart's law dynamics. Conversely, our theoretical analysis shows that conditioning evaluator feedback on downstream observations (hindsight) inhibits this effect by decoupling the alignment signal from potentially compromised predictions-crucially, the result holds even if the observed outcomes are sampled from the AI's own world model. Building on this insight, we introduce Reinforcement Learning from Hindsight Simulation (RLHS), which presents plausible simulated outcomes to evaluators before eliciting feedback. We demonstrate RLHS on online (PPO) and offline (DPO) large language model fine-tuning, obtaining superior alignment over RLHF in controlled consultancy-type experiments and user studies. We evaluate post-hoc on the TruthfulQA benchmark and find that, even after single-task fine-tuning, both RLHF misalignment and RLHS alignment carry over to substantially different settings.
Authors: Kai Wang, Dongwen Tang, Wangbo Zhao, Konstantin Sch\"urholt, Zhangyang Wang, Yang You
Abstract: Parameter generation has long struggled to match the scale of today large vision and language models, curbing its broader utility. In this paper, we introduce Recurrent Diffusion for Large Scale Parameter Generation (RPG), a novel framework that generates full neural network parameters up to hundreds of millions on a single GPU. Our approach first partitions a networks parameters into non-overlapping tokens, each corresponding to a distinct portion of the model. A recurrent mechanism then learns the inter token relationships, producing prototypes which serve as conditions for a diffusion process that ultimately synthesizes the full parameters. Across a spectrum of architectures and tasks including ResNets, ConvNeXts and ViTs on ImageNet 1K and COCO, and even LoRA based LLMs RPG achieves performance on par with fully trained networks while avoiding excessive memory overhead. Notably, it generalizes beyond its training set to generate valid parameters for previously unseen tasks, highlighting its flexibility in dynamic and open ended scenarios. By overcoming the longstanding memory and scalability barriers, RPG serves as a critical advance in AI generating AI, potentially enabling efficient weight generation at scales previously deemed infeasible.
Authors: Pouya Hamadanian, Sadjad Fouladi
Abstract: We introduce Glinthawk, an architecture for offline Large Language Model (LLM) inference. By leveraging a two-tiered structure, Glinthawk optimizes the utilization of the high-end accelerators ("Tier 1") by offloading the attention mechanism to lower-end compute tier ("Tier 2"). This separation allows the memory demand of the attention, known as the key-value cache, to scale independently from the model weights, enabling larger batch sizes and more efficient accelerator usage. Prototyped with NVIDIA T4 GPUs and standard CPU VMs, Glinthawk improves throughput by $5.9\times$ and reduces cost of generation by $2.8\times$, compared to paged attention baselines. For long sequence lengths, it achieves $16.3\times$ throughput improvement at $2.4\times$ less cost. Our evaluation shows that this architecture can tolerate moderate network latency with minimal performance degradation, making it highly effective for latency-tolerant, throughput-focused applications such as batch processing. The prototype is publicly available at https://github.com/microsoft/glinthawk.
Authors: Pengxiang Zhao, Xiaoming Yuan
Abstract: Large Language Models (LLMs) face significant deployment challenges due to their substantial resource requirements. While low-bit quantized weights can reduce memory usage and improve inference efficiency, current hardware lacks native support for mixed-precision General Matrix Multiplication (mpGEMM), resulting in inefficient dequantization-based implementations. Moreover, uniform quantization methods often fail to capture weight distributions adequately, leading to performance degradation. We propose GANQ (GPU-Adaptive Non-Uniform Quantization), a layer-wise post-training non-uniform quantization framework optimized for hardware-efficient lookup table-based mpGEMM. GANQ achieves superior quantization performance by utilizing a training-free, GPU-adaptive optimization algorithm to efficiently reduce layer-wise quantization errors. Extensive experiments demonstrate GANQ's ability to reduce the perplexity gap from the FP16 baseline compared to state-of-the-art methods for both 3-bit and 4-bit quantization. Furthermore, when deployed on a single NVIDIA RTX 4090 GPU, GANQ's quantized models achieve up to 2.57$\times$ speedup over the baseline, advancing memory and inference efficiency in LLM deployment.
Authors: Jianzhe Zhao, Feida Zhu, Lingyan He, Zixin Tang, Mingce Gao, Shiyu Yang, Guibing Guo
Abstract: With the development of the digital economy, data is increasingly recognized as an essential resource for both work and life. However, due to privacy concerns, data owners tend to maximize the value of data through the circulation of information rather than direct data transfer. Federated learning (FL) provides an effective approach to collaborative training models while preserving privacy. However, as model parameters and training data grow, there are not only real differences in data resources between different data owners, but also mismatches between data and computing resources. These challenges lead to inadequate collaboration among data owners, compute centers, and model owners, reducing the global utility of the three parties and the effectiveness of data assetization. In this work, we first propose a framework for resource-decoupled FL involving three parties. Then, we design a Tripartite Stackelberg Model and theoretically analyze the Stackelberg-Nash equilibrium (SNE) for participants to optimize global utility. Next, we propose the Quality-aware Dynamic Resources-decoupled FL algorithm (QD-RDFL), in which we derive and solve the optimal strategies of all parties to achieve SNE using backward induction. We also design a dynamic optimization mechanism to improve the optimal strategy profile by evaluating the contribution of data quality from data owners to the global model during real training. Finally, our extensive experiments demonstrate that our method effectively encourages the linkage of the three parties involved, maximizing the global utility and value of data assets.
Authors: Ruidi Chang, Chunyuan Deng, Hanjie Chen
Abstract: Superposition refers to encoding representations of multiple features within a single neuron, which is common in deep neural networks. This property allows neurons to combine and represent multiple features, enabling the model to capture intricate information and handle complex tasks. Despite promising performance, the model's interpretability has been diminished. This paper presents a novel approach to enhance model interpretability by regularizing feature superposition. We introduce SAFR, which simply applies regularizations to the loss function to promote monosemantic representations for important tokens while encouraging polysemanticity for correlated token pairs, where important tokens and correlated token pairs are identified via VMASK and attention weights respectively. We evaluate SAFR with a transformer model on two classification tasks. Experiments demonstrate the effectiveness of SAFR in improving model interpretability without compromising prediction performance. Besides, SAFR provides explanations by visualizing the neuron allocation within the intermediate layers.
Authors: Matthieu Barreau, Haoming Shen
Abstract: Physics-Informed Neural Networks (PINNs) have emerged as powerful tools for integrating physics-based models with data by minimizing both data and physics losses. However, this multi-objective optimization problem is notoriously challenging, with some benchmark problems leading to unfeasible solutions. To address these issues, various strategies have been proposed, including adaptive weight adjustments in the loss function. In this work, we introduce clear definitions of accuracy and robustness in the context of PINNs and propose a novel training algorithm based on the Primal-Dual (PD) optimization framework. Our approach enhances the robustness of PINNs while maintaining comparable performance to existing weight-balancing methods. Numerical experiments demonstrate that the PD method consistently achieves reliable solutions across all investigated cases, even in the low-data regime, and can be easily implemented, facilitating its practical adoption. The code is available at https://github.com/haoming-SHEN/Accuracy-and-Robustness-of-Weight-Balancing-Methods-for-Training-PINNs.git.
Authors: Alina Shutova, Vladimir Malinovskii, Vage Egiazarian, Denis Kuznedelev, Denis Mazur, Nikita Surkov, Ivan Ermakov, Dan Alistarh
Abstract: Efficient real-world deployments of large language models (LLMs) rely on Key-Value (KV) caching for processing and generating long outputs, reducing the need for repetitive computation. For large contexts, Key-Value caches can take up tens of gigabytes of device memory, as they store vector representations for each token and layer. Recent work has shown that the cached vectors can be compressed through quantization, pruning or merging, but these techniques often compromise quality towards higher compression rates. In this work, we aim to improve Key & Value compression by exploiting two observations: 1) the inherent dependencies between keys and values across different layers, and 2) high-compression mechanisms for internal network states. We propose AQUA-KV, an adaptive quantization for Key-Value caches that relies on compact adapters to exploit existing dependencies between Keys and Values, and aims to "optimally" compress the information that cannot be predicted. AQUA-KV significantly improves compression rates, while maintaining high accuracy on state-of-the-art LLM families. On Llama 3.2 LLMs, we achieve near-lossless inference at 2-2.5 bits per value with under $1\%$ relative error in perplexity and LongBench scores. AQUA-KV is one-shot, simple, and efficient: it can be calibrated on a single GPU within 1-6 hours, even for 70B models.
Authors: Kefan Dong, Tengyu Ma
Abstract: A fundamental challenge in formal theorem proving by LLMs is the lack of high-quality training data. Although reinforcement learning or expert iteration partially mitigates this issue by alternating between LLM generating proofs and finetuning them on correctly generated ones, performance quickly plateaus due to the scarcity of correct proofs (sparse rewards). To keep improving the models with limited data, we draw inspiration from mathematicians, who continuously develop new results, partly by proposing novel conjectures or exercises (which are often variants of known results) and attempting to solve them. We design the Self-play Theorem Prover (STP) that simultaneously takes on two roles, conjecturer and prover, each providing training signals to the other. The conjecturer is trained iteratively on previously generated conjectures that are barely provable by the current prover, which incentivizes it to generate increasingly challenging conjectures over time. The prover attempts to prove the conjectures with standard expert iteration. We evaluate STP with both Lean and Isabelle formal versifiers. With 19.8 billion tokens generated during the training in Lean, STP proves 26.3% of the statements in the LeanWorkbook dataset, doubling the previous best result of 13.2% achieved through expert iteration. The final model achieves state-of-the-art performance among whole-proof generation methods on miniF2F-test (61.7%, pass@3200), Proofnet-test (23.1%, pass@3200) and PutnamBench (8/644, pass@3200).
Authors: Haohan Zou, Jie Feng, Hao Zhao, Yuanyuan Shi
Abstract: Despite advances in learning-based methods, finding valid Lyapunov functions for nonlinear dynamical systems remains challenging. Current neural network approaches face two main issues: challenges in scalable verification and limited interpretability. To address these, we propose an end-to-end framework using transformers to construct analytical Lyapunov functions (local), which simplifies formal verification, enhances interpretability, and provides valuable insights for control engineers. Our framework consists of a transformer-based trainer that generates candidate Lyapunov functions and a falsifier that verifies candidate expressions and refines the model via risk-seeking policy gradient. Unlike Alfarano et al. (2024), which utilizes pre-training and seeks global Lyapunov functions for low-dimensional systems, our model is trained from scratch via reinforcement learning (RL) and succeeds in finding local Lyapunov functions for high-dimensional and non-polynomial systems. Given the analytical nature of the candidates, we employ efficient optimization methods for falsification during training and formal verification tools for the final verification. We demonstrate the efficiency of our approach on a range of nonlinear dynamical systems with up to ten dimensions and show that it can discover Lyapunov functions not previously identified in the control literature.
Authors: Hanlin Yu, Arto Klami, Aapo Hyv\"arinen, Anna Korba, Omar Chehab
Abstract: Density ratio estimation in high dimensions can be reframed as integrating a certain quantity, the time score, over probability paths which interpolate between the two densities. In practice, the time score has to be estimated based on samples from the two densities. However, existing methods for this problem remain computationally expensive and can yield inaccurate estimates. Inspired by recent advances in generative modeling, we introduce a novel framework for time score estimation, based on a conditioning variable. Choosing the conditioning variable judiciously enables a closed-form objective function. We demonstrate that, compared to previous approaches, our approach results in faster learning of the time score and competitive or better estimation accuracies of the density ratio on challenging tasks. Furthermore, we establish theoretical guarantees on the error of the estimated density ratio.
Authors: Yuan Tian, Wenqi Zhou, Michele Viscione, Hao Dong, David Kammer, Olga Fink
Abstract: Symbolic Regression (SR) holds great potential for uncovering underlying mathematical and physical relationships from observed data. However, the vast combinatorial space of possible expressions poses significant challenges for both online search methods and pre-trained transformer models. Additionally, current state-of-the-art approaches typically do not consider the integration of domain experts' prior knowledge and do not support iterative interactions with the model during the equation discovery process. To address these challenges, we propose the Symbolic Q-network (Sym-Q), an advanced interactive framework for large-scale symbolic regression. Unlike previous large-scale transformer-based SR approaches, Sym-Q leverages reinforcement learning without relying on a transformer-based decoder. This formulation allows the agent to learn through offline reinforcement learning using any type of tree encoder, enabling more efficient training and inference. Furthermore, we propose a co-design mechanism, where the reinforcement learning-based Sym-Q facilitates effective interaction with domain experts at any stage of the equation discovery process. Users can dynamically modify generated nodes of the expression, collaborating with the agent to tailor the mathematical expression to best fit the problem and align with the assumed physical laws, particularly when there is prior partial knowledge of the expected behavior. Our experiments demonstrate that the pre-trained Sym-Q surpasses existing SR algorithms on the challenging SSDNC benchmark. Moreover, we experimentally show on real-world cases that its performance can be further enhanced by the interactive co-design mechanism, with Sym-Q achieving greater performance gains than other state-of-the-art models. Our reproducible code is available at https://github.com/EPFL-IMOS/Sym-Q.
Authors: Kunfeng Lai, Zhenheng Tang, Xinglin Pan, Peijie Dong, Xiang Liu, Haolan Chen, Li Shen, Bo Li, Xiaowen Chu
Abstract: Model merging aggregates Large Language Models (LLMs) finetuned on different tasks into a stronger one. However, parameter conflicts between models leads to performance degradation in averaging. While model routing addresses this issue by selecting individual models during inference, it imposes excessive storage and compute costs, and fails to leverage the common knowledge from different models. In this work, we observe that different layers exhibit varying levels of parameter conflicts. Building on this insight, we average layers with minimal parameter conflicts and use a novel task-level expert routing for layers with significant conflicts. To further reduce storage costs, inspired by task arithmetic sparsity, we decouple multiple fine-tuned experts into a dense expert and several sparse experts. Considering the out-of-distribution samples, we select and merge appropriate experts based on the task uncertainty of the input data. We conduct extensive experiments on both LLaMA and Qwen with varying parameter scales, and evaluate on real-world reasoning tasks. Results demonstrate that our method consistently achieves significant performance improvements while requiring less system cost compared to existing methods.
Authors: Daman Arora, Andrea Zanette
Abstract: Scaling model size and training data has led to great advances in the performance of Large Language Models (LLMs). However, the diminishing returns of this approach necessitate alternative methods to improve model capabilities, particularly in tasks requiring advanced reasoning. Large reasoning models, which leverage long chain-of-thoughts, bring unprecedented breakthroughs in problem-solving capabilities but at a substantial deployment cost associated to longer generations. Reducing inference costs is crucial for the economic feasibility, user experience, and environmental sustainability of these models. In this work, we propose to train large reasoning models to reason efficiently. More precisely, we use reinforcement learning (RL) to train reasoning models to dynamically allocate inference-time compute based on task complexity. Our method incentivizes models to minimize unnecessary computational overhead while maintaining accuracy, thereby achieving substantial efficiency gains. It enables the derivation of a family of reasoning models with varying efficiency levels, controlled via a single hyperparameter. Experiments on two open-weight large reasoning models demonstrate significant reductions in inference cost while preserving most of the accuracy.
Authors: Mengdi Liu, Zhangyang Gao, Hong Chang, Stan Z. Li, Shiguang Shan, Xilin Chen
Abstract: Discovering the genotype-phenotype relationship is crucial for genetic engineering, which will facilitate advances in fields such as crop breeding, conservation biology, and personalized medicine. Current research usually focuses on single species and small datasets due to limitations in phenotypic data collection, especially for traits that require visual assessments or physical measurements. Deciphering complex and composite phenotypes, such as morphology, from genetic data at scale remains an open question. To break through traditional generic models that rely on simplified assumptions, this paper introduces G2PDiffusion, the first-of-its-kind diffusion model designed for genotype-to-phenotype generation across multiple species. Specifically, we use images to represent morphological phenotypes across species and redefine phenotype prediction as conditional image generation. To this end, this paper introduces an environment-enhanced DNA sequence conditioner and trains a stable diffusion model with a novel alignment method to improve genotype-to-phenotype consistency. Extensive experiments demonstrate that our approach enhances phenotype prediction accuracy across species, capturing subtle genetic variations that contribute to observable traits.
Authors: Akash Kumar
Abstract: The success of deep networks is crucially attributed to their ability to capture latent features within a representation space. In this work, we investigate whether the underlying learned features of a model can be efficiently retrieved through feedback from an agent, such as a large language model (LLM), in the form of relative \textit{triplet comparisons}. These features may represent various constructs, including dictionaries in LLMs or components of a covariance matrix of Mahalanobis distances. We analyze the feedback complexity associated with learning a feature matrix in sparse settings. Our results establish tight bounds when the agent is permitted to construct activations and demonstrate strong upper bounds in sparse scenarios when the agent's feedback is limited to distributional information. We validate our theoretical findings through experiments on two distinct applications: feature recovery from Recursive Feature Machine-trained models and dictionary extraction from sparse autoencoders trained on Large Language Models.
Authors: Rucha Bhalchandra Joshi, Sagar Prakash Barad, Nidhi Tiwari, Subhankar Mishra
Abstract: Graph Neural Networks (GNNs) have emerged as powerful tools for learning representations of graph-structured data. In addition to real-valued GNNs, quaternion GNNs also perform well on tasks on graph-structured data. With the aim of reducing the energy footprint, we reduce the model size while maintaining accuracy comparable to that of the original-sized GNNs. This paper introduces Quaternion Message Passing Neural Networks (QMPNNs), a framework that leverages quaternion space to compute node representations. Our approach offers a generalizable method for incorporating quaternion representations into GNN architectures at one-fourth of the original parameter count. Furthermore, we present a novel perspective on Graph Lottery Tickets, redefining their applicability within the context of GNNs and QMPNNs. We specifically aim to find the initialization lottery from the subnetwork of the GNNs that can achieve comparable performance to the original GNN upon training. Thereby reducing the trainable model parameters even further. To validate the effectiveness of our proposed QMPNN framework and LTH for both GNNs and QMPNNs, we evaluate their performance on real-world datasets across three fundamental graph-based tasks: node classification, link prediction, and graph classification.
Authors: Alice Bizeul, Thomas Sutter, Alain Ryser, Bernhard Sch\"olkopf, Julius von K\"ugelgen, Julia E. Vogt
Abstract: Predicting masked from visible parts of an image is a powerful self-supervised approach for visual representation learning. However, the common practice of masking random patches of pixels exhibits certain failure modes, which can prevent learning meaningful high-level features, as required for downstream tasks. We propose an alternative masking strategy that operates on a suitable transformation of the data rather than on the raw pixels. Specifically, we perform principal component analysis and then randomly mask a subset of components, which accounts for a fixed ratio of the data variance. The learning task then amounts to reconstructing the masked components from the visible ones. Compared to local patches of pixels, the principal components of images carry more global information. We thus posit that predicting masked from visible components involves more high-level features, allowing our masking strategy to extract more useful representations. This is corroborated by our empirical findings which demonstrate improved image classification performance for component over pixel masking. Our method thus constitutes a simple and robust data-driven alternative to traditional masked image modeling approaches.
Authors: Yawei Li, David R\"ugamer, Bernd Bischl, Mina Rezaei
Abstract: Fine-tuned large language models (LLMs) often exhibit overconfidence, particularly when trained on small datasets, resulting in poor calibration and inaccurate uncertainty estimates. Evidential Deep Learning (EDL), an uncertainty-aware approach, enables uncertainty estimation in a single forward pass, making it a promising method for calibrating fine-tuned LLMs. However, despite its computational efficiency, EDL is prone to overfitting, as its training objective can result in overly concentrated probability distributions. To mitigate this, we propose regularizing EDL by incorporating an information bottleneck (IB). Our approach IB-EDL suppresses spurious information in the evidence generated by the model and encourages truly predictive information to influence both the predictions and uncertainty estimates. Extensive experiments across various fine-tuned LLMs and tasks demonstrate that IB-EDL outperforms both existing EDL and non-EDL approaches. By improving the trustworthiness of LLMs, IB-EDL facilitates their broader adoption in domains requiring high levels of confidence calibration. Code is available at https://github.com/sandylaker/ib-edl.
Authors: Finn Rietz, Oleg Smirnov, Sara Karimi, Lele Cao
Abstract: Prompting has emerged as the dominant paradigm for adapting large, pre-trained transformer-based models to downstream tasks. The Prompting Decision Transformer (PDT) enables large-scale, multi-task offline reinforcement learning pre-training by leveraging stochastic trajectory prompts to identify the target task. However, these prompts are sampled uniformly from expert demonstrations, overlooking a critical limitation: Not all prompts are equally informative for differentiating between tasks. To address this, we propose an inference time bandit-based prompt-tuning framework that explores and optimizes trajectory prompt selection to enhance task performance. Our experiments indicate not only clear performance gains due to bandit-based prompt-tuning, but also better sample complexity, scalability, and prompt space exploration compared to prompt-tuning baselines.
Authors: Alessio benavoli, Alessandro facchini, Marco Zaffalon
Abstract: The off-switch problem is a critical challenge in AI control: if an AI system resists being switched off, it poses a significant risk. In this paper, we model the off-switch problem as a signalling game, where a human decision-maker communicates its preferences about some underlying decision problem to an AI agent, which then selects actions to maximise the human's utility. We assume that the human is a bounded rational agent and explore various bounded rationality mechanisms. Using real machine learning models, we reprove prior results and demonstrate that a necessary condition for an AI system to refrain from disabling its off-switch is its uncertainty about the human's utility. We also analyse how message costs influence optimal strategies and extend the analysis to scenarios involving incomparability.
Authors: Giacomo Lastrucci, Artur M. Schweidtmann
Abstract: Ensuring neural networks adhere to domain-specific constraints is crucial for addressing safety and ethical concerns while also enhancing prediction accuracy. Despite the nonlinear nature of most real-world tasks, existing methods are predominantly limited to affine or convex constraints. We introduce ENFORCE, a neural network architecture that guarantees predictions to satisfy nonlinear constraints exactly. ENFORCE is trained with standard unconstrained gradient-based optimizers (e.g., Adam) and leverages autodifferentiation and local neural projections to enforce any $\mathcal{C}^1$ constraint to arbitrary tolerance $\epsilon$. We build an adaptive-depth neural projection (AdaNP) module that dynamically adjusts its complexity to suit the specific problem and the required tolerance levels. ENFORCE guarantees satisfaction of equality constraints that are nonlinear in both inputs and outputs of the neural network with minimal (and adjustable) computational cost.
Authors: Mathieu Even, Laurent Massouli\'e
Abstract: Dimension is an inherent bottleneck to some modern learning tasks, where optimization methods suffer from the size of the data. In this paper, we study non-isotropic distributions of data and develop tools that aim at reducing these dimensional costs by a dependency on an effective dimension rather than the ambient one. Based on non-asymptotic estimates of the metric entropy of ellipsoids -- that prove to generalize to infinite dimensions -- and on a chaining argument, our uniform concentration bounds involve an effective dimension instead of the global dimension, improving over existing results. We show the importance of taking advantage of non-isotropic properties in learning problems with the following applications: i) we improve state-of-the-art results in statistical preconditioning for communication-efficient distributed optimization, ii) we introduce a non-isotropic randomized smoothing for non-smooth optimization. Both applications cover a class of functions that encompasses empirical risk minization (ERM) for linear models.
Authors: Eugenio Clerico, Tyler Farghly, George Deligiannidis, Benjamin Guedj, Arnaud Doucet
Abstract: We establish disintegrated PAC-Bayesian generalisation bounds for models trained with gradient descent methods or continuous gradient flows. Contrary to standard practice in the PAC-Bayesian setting, our result applies to optimisation algorithms that are deterministic, without requiring any de-randomisation step. Our bounds are fully computable, depending on the density of the initial distribution and the Hessian of the training objective over the trajectory. We show that our framework can be applied to a variety of iterative optimisation algorithms, including stochastic gradient descent (SGD), momentum-based schemes, and damped Hamiltonian dynamics.
Authors: Asma Ahmed Hashmi, Aigerim Zhumabayeva, Nikita Kotelevskii, Artem Agafonov, Mohammad Yaqub, Maxim Panov, Martin Tak\'a\v{c}
Abstract: The success of Deep Neural Network (DNN) models significantly depends on the quality of provided annotations. In medical image segmentation, for example, having multiple expert annotations for each data point is common to minimize subjective annotation bias. Then, the goal of estimation is to filter out the label noise and recover the ground-truth masks, which are not explicitly given. This paper proposes a probabilistic model for noisy observations that allows us to build a confident classification and segmentation models. To accomplish it, we explicitly model label noise and introduce a new information-based regularization that pushes the network to recover the ground-truth labels. In addition, for segmentation task we adjust the loss function by prioritizing learning in high-confidence regions where all the annotators agree on labeling. We evaluate the proposed method on a series of classification tasks such as noisy versions of MNIST, CIFAR-10, Fashion-MNIST datasets as well as CIFAR-10N, which is real-world dataset with noisy human annotations. Additionally, for segmentation task, we consider several medical imaging datasets, such as, LIDC and RIGA that reflect real-world inter-variability among multiple annotators. Our experiments show that our algorithm outperforms state-of-the-art solutions for the considered classification and segmentation problems.
Authors: Yuling Yan, Weijie J. Su, Jianqing Fan
Abstract: In 2023, the International Conference on Machine Learning (ICML) required authors with multiple submissions to rank their submissions based on perceived quality. In this paper, we aim to employ these author-specified rankings to enhance peer review in machine learning and artificial intelligence conferences by extending the Isotonic Mechanism to exponential family distributions. This mechanism generates adjusted scores that closely align with the original scores while adhering to author-specified rankings. Despite its applicability to a broad spectrum of exponential family distributions, implementing this mechanism does not require knowledge of the specific distribution form. We demonstrate that an author is incentivized to provide accurate rankings when her utility takes the form of a convex additive function of the adjusted review scores. For a certain subclass of exponential family distributions, we prove that the author reports truthfully only if the question involves only pairwise comparisons between her submissions, thus indicating the optimality of ranking in truthful information elicitation. Moreover, we show that the adjusted scores improve dramatically the estimation accuracy compared to the original scores and achieve nearly minimax optimality when the ground-truth scores have bounded total variation. We conclude with a numerical analysis of the ICML 2023 ranking data, showing substantial estimation gains in approximating a proxy ground-truth quality of the papers using the Isotonic Mechanism.
Authors: Hongrui Chen, Jihao Long, Lei Wu
Abstract: We consider the problem of learning functions within the $\mathcal{F}_{p,\pi}$ and Barron spaces, which play crucial roles in understanding random feature models (RFMs), two-layer neural networks, as well as kernel methods. Leveraging tools from information-based complexity (IBC), we establish a dual equivalence between approximation and estimation, and then apply it to study the learning of the preceding function spaces. The duality allows us to focus on the more tractable problem between approximation and estimation. To showcase the efficacy of our duality framework, we delve into two important but under-explored problems: 1) Random feature learning beyond kernel regime: We derive sharp bounds for learning $\mathcal{F}_{p,\pi}$ using RFMs. Notably, the learning is efficient without the curse of dimensionality for $p>1$. This underscores the extended applicability of RFMs beyond the traditional kernel regime, since $\mathcal{F}_{p,\pi}$ with $p<2$ is strictly larger than the corresponding reproducing kernel Hilbert space (RKHS) where $p=2$. 2) The $L^\infty$ learning of RKHS: We establish sharp, spectrum-dependent characterizations for the convergence of $L^\infty$ learning error in both noiseless and noisy settings. Surprisingly, we show that popular kernel ridge regression can achieve near-optimal performance in $L^\infty$ learning, despite it primarily minimizing square loss. To establish the aforementioned duality, we introduce a type of IBC, termed $I$-complexity, to measure the size of a function class. Notably, $I$-complexity offers a tight characterization of learning in noiseless settings, yields lower bounds comparable to Le Cam's in noisy settings, and is versatile in deriving upper bounds. We believe that our duality framework holds potential for broad application in learning analysis across more scenarios.
Authors: Zhenghai Xue, Qingpeng Cai, Bin Yang, Lantao Hu, Peng Jiang, Kun Gai, Bo An
Abstract: The field of Reinforcement Learning (RL) has garnered increasing attention for its ability of optimizing user retention in recommender systems. A primary obstacle in this optimization process is the environment non-stationarity stemming from the continual and complex evolution of user behavior patterns over time, such as variations in interaction rates and retention propensities. These changes pose significant challenges to existing RL algorithms for recommendations, leading to issues with dynamics and reward distribution shifts. This paper introduces a novel approach called \textbf{A}daptive \textbf{U}ser \textbf{R}etention \textbf{O}ptimization (AURO) to address this challenge. To navigate the recommendation policy in non-stationary environments, AURO introduces an state abstraction module in the policy network. The module is trained with a new value-based loss function, aligning its output with the estimated performance of the current policy. As the policy performance of RL is sensitive to environment drifts, the loss function enables the state abstraction to be reflective of environment changes and notify the recommendation policy to adapt accordingly. Additionally, the non-stationarity of the environment introduces the problem of implicit cold start, where the recommendation policy continuously interacts with users displaying novel behavior patterns. AURO encourages exploration guarded by performance-based rejection sampling to maintain a stable recommendation quality in the cost-sensitive online environment. Extensive empirical analysis are conducted in a user retention simulator, the MovieLens dataset, and a live short-video recommendation platform, demonstrating AURO's superior performance against all evaluated baseline algorithms.
Authors: Geigh Zollicoffer, Kenneth Eaton, Jonathan Balloch, Julia Kim, Wei Zhou, Robert Wright, Mark O. Riedl
Abstract: Reinforcement learning (RL) using world models has found significant recent successes. However, when a sudden change to world mechanics or properties occurs then agent performance and reliability can dramatically decline. We refer to the sudden change in visual properties or state transitions as novelties. Implementing novelty detection within generated world model frameworks is a crucial task for protecting the agent when deployed. In this paper, we propose straightforward bounding approaches to incorporate novelty detection into world model RL agents, by utilizing the misalignment of the world model's hallucinated states and the true observed states as an anomaly score. We provide effective approaches to detecting novelties in a distribution of transitions learned by an agent in a world model. Finally, we show the advantage of our work in a novel environment compared to traditional machine learning novelty detection methods as well as currently accepted RL focused novelty detection algorithms.
Authors: Olivia Macmillan-Scott, Mirco Musolesi
Abstract: The concept of rationality is central to the field of artificial intelligence. Whether we are seeking to simulate human reasoning, or the goal is to achieve bounded optimality, we generally seek to make artificial agents as rational as possible. Despite the centrality of the concept within AI, there is no unified definition of what constitutes a rational agent. This article provides a survey of rationality and irrationality in artificial intelligence, and sets out the open questions in this area. The understanding of rationality in other fields has influenced its conception within artificial intelligence, in particular work in economics, philosophy and psychology. Focusing on the behaviour of artificial agents, we consider irrational behaviours that can prove to be optimal in certain scenarios. Some methods have been developed to deal with irrational agents, both in terms of identification and interaction, however work in this area remains limited. Methods that have up to now been developed for other purposes, namely adversarial scenarios, may be adapted to suit interactions with artificial agents. We further discuss the interplay between human and artificial agents, and the role that rationality plays within this interaction; many questions remain in this area, relating to potentially irrational behaviour of both humans and artificial agents.
Authors: Daniel P\'erez Herrera, Zheng Chen, Erik G. Larsson
Abstract: Consensus-based decentralized stochastic gradient descent (D-SGD) is a widely adopted algorithm for decentralized training of machine learning models across networked agents. A crucial part of D-SGD is the consensus-based model averaging, which heavily relies on information exchange and fusion among the nodes. Specifically, for consensus averaging over wireless networks, communication coordination is necessary to determine when and how a node can access the channel and transmit (or receive) information to (or from) its neighbors. In this work, we propose $\texttt{BASS}$, a broadcast-based subgraph sampling method designed to accelerate the convergence of D-SGD while considering the actual communication cost per iteration. $\texttt{BASS}$ creates a set of mixing matrix candidates that represent sparser subgraphs of the base topology. In each consensus iteration, one mixing matrix is sampled, leading to a specific scheduling decision that activates multiple collision-free subsets of nodes. The sampling occurs in a probabilistic manner, and the elements of the mixing matrices, along with their sampling probabilities, are jointly optimized. Simulation results demonstrate that $\texttt{BASS}$ enables faster convergence with fewer transmission slots compared to existing link-based scheduling methods. In conclusion, the inherent broadcasting nature of wireless channels offers intrinsic advantages in accelerating the convergence of decentralized optimization and learning.
Authors: Chenyu Liu, Xinliang Zhou, Yihao Wu, Ruizhi Yang, Zhongruo Wang, Liming Zhai, Ziyu Jia, Yang Liu
Abstract: Compared to other modalities, EEG-based emotion recognition can intuitively respond to the emotional patterns in the human brain and, therefore, has become one of the most concerning tasks in the brain-computer interfaces field. Since dependencies within brain regions are closely related to emotion, a significant trend is to develop Graph Neural Networks (GNNs) for EEG-based emotion recognition. However, brain region dependencies in emotional EEG have physiological bases that distinguish GNNs in this field from those in other time series fields. Besides, there is neither a comprehensive review nor guidance for constructing GNNs in EEG-based emotion recognition. In the survey, our categorization reveals the commonalities and differences of existing approaches under a unified framework of graph construction. We analyze and categorize methods from three stages in the framework to provide clear guidance on constructing GNNs in EEG-based emotion recognition. In addition, we discuss several open challenges and future directions, such as Temporal full-connected graph and Graph condensation.
Authors: Pragnya Ramjee, Bhuvan Sachdeva, Satvik Golechha, Shreyas Kulkarni, Geeta Fulari, Kaushik Murali, Mohit Jain
Abstract: The healthcare landscape is evolving, with patients seeking reliable information about their health conditions and available treatment options. Despite the abundance of information sources, the digital age overwhelms individuals with excess, often inaccurate information. Patients primarily trust medical professionals, highlighting the need for expert-endorsed health information. However, increased patient loads on experts has led to reduced communication time, impacting information sharing. To address this gap, we developed CataractBot. CataractBot answers cataract surgery related questions instantly using an LLM to query a curated knowledge base, and provides expert-verified responses asynchronously. It has multimodal and multilingual capabilities. In an in-the-wild deployment study with 49 patients and attendants, 4 doctors, and 2 patient coordinators, CataractBot demonstrated potential, providing anytime accessibility, saving time, accommodating diverse literacy levels, alleviating power differences, and adding a privacy layer between patients and doctors. Users reported that their trust in the system was established through expert verification. Broadly, our results could inform future work on designing expert-mediated LLM bots.
Authors: Kaiqu Liang, Zixu Zhang, Jaime Fern\'andez Fisac
Abstract: Large language models (LLMs) exhibit advanced reasoning skills, enabling robots to comprehend natural language instructions and strategically plan high-level actions through proper grounding. However, LLM hallucination may result in robots confidently executing plans that are misaligned with user goals or even unsafe in critical scenarios. Additionally, inherent ambiguity in natural language instructions can introduce uncertainty into the LLM's reasoning and planning processes.We propose introspective planning, a systematic approach that align LLM's uncertainty with the inherent ambiguity of the task. Our approach constructs a knowledge base containing introspective reasoning examples as post-hoc rationalizations of human-selected safe and compliant plans, which are retrieved during deployment. Evaluations on three tasks, including a newly introduced safe mobile manipulation benchmark, demonstrate that introspection substantially improves both compliance and safety over state-of-the-art LLM-based planning methods. Furthermore, we empirically show that introspective planning, in combination with conformal prediction, achieves tighter confidence bounds, maintaining statistical success guarantees while minimizing unnecessary user clarification requests. The webpage and code are accessible at https://introplan.github.io.
Authors: Maxime Haddouche, Paul Viallard, Umut Simsekli, Benjamin Guedj
Abstract: Modern machine learning usually involves predictors in the overparameterised setting (number of trained parameters greater than dataset size), and their training yields not only good performance on training data, but also good generalisation capacity. This phenomenon challenges many theoretical results, and remains an open problem. To reach a better understanding, we provide novel generalisation bounds involving gradient terms. To do so, we combine the PAC-Bayes toolbox with Poincar\'e and Log-Sobolev inequalities, avoiding an explicit dependency on the dimension of the predictor space. Our results highlight the positive influence of flat minima (being minima with a neighbourhood nearly minimising the learning problem as well) on generalisation performance, involving directly the benefits of the optimisation phase.
Authors: Matan Avitan, Ryan Cotterell, Yoav Goldberg, Shauli Ravfogel
Abstract: Interventions targeting the representation space of language models (LMs) have emerged as an effective means to influence model behavior. Such methods are employed, for example, to eliminate or alter the encoding of demographic information such as gender within the model's representations and, in so doing, create a counterfactual representation. However, because the intervention operates within the representation space, understanding precisely what aspects of the text it modifies poses a challenge. In this paper, we give a method to convert representation counterfactuals into string counterfactuals. We demonstrate that this approach enables us to analyze the linguistic alterations corresponding to a given representation space intervention and to interpret the features utilized to encode a specific concept. Moreover, the resulting counterfactuals can be used to mitigate bias in classification through data augmentation.
Authors: Jin-Young Kim, Hyojun Go, Soonwoo Kwon, Hyun-Gyoon Kim
Abstract: Diffusion-based generative models have emerged as powerful tools in the realm of generative modeling. Despite extensive research on denoising across various timesteps and noise levels, a conflict persists regarding the relative difficulties of the denoising tasks. While various studies argue that lower timesteps present more challenging tasks, others contend that higher timesteps are more difficult. To address this conflict, our study undertakes a comprehensive examination of task difficulties, focusing on convergence behavior and changes in relative entropy between consecutive probability distributions across timesteps. Our observational study reveals that denoising at earlier timesteps poses challenges characterized by slower convergence and higher relative entropy, indicating increased task difficulty at these lower timesteps. Building on these observations, we introduce an easy-to-hard learning scheme, drawing from curriculum learning, to enhance the training process of diffusion models. By organizing timesteps or noise levels into clusters and training models with ascending orders of difficulty, we facilitate an order-aware training regime, progressing from easier to harder denoising tasks, thereby deviating from the conventional approach of training diffusion models simultaneously across all timesteps. Our approach leads to improved performance and faster convergence by leveraging benefits of curriculum learning, while maintaining orthogonality with existing improvements in diffusion training techniques. We validate these advantages through comprehensive experiments in image generation tasks, including unconditional, class-conditional, and text-to-image generation.
Authors: Ronak Mehta, Jelena Diakonikolas, Zaid Harchaoui
Abstract: We consider the penalized distributionally robust optimization (DRO) problem with a closed, convex uncertainty set, a setting that encompasses learning using $f$-DRO and spectral/$L$-risk minimization. We present Drago, a stochastic primal-dual algorithm that combines cyclic and randomized components with a carefully regularized primal update to achieve dual variance reduction. Owing to its design, Drago enjoys a state-of-the-art linear convergence rate on strongly convex-strongly concave DRO problems with a fine-grained dependency on primal and dual condition numbers. Theoretical results are supported by numerical benchmarks on regression and classification tasks.
Authors: Joseph Cho, Mrudang Mathur, Cyril Zakka, Dhamanpreet Kaur, Matthew Leipzig, Alex Dalal, Aravind Krishnan, Eubee Koo, Karen Wai, Cindy S. Zhao, Rohan Shad, Robyn Fong, Ross Wightman, Akshay Chaudhari, William Hiesinger
Abstract: Deep learning algorithms require extensive data to achieve robust performance. However, data availability is often restricted in the medical domain due to patient privacy concerns. Synthetic data presents a possible solution to these challenges. Recently, image generative models have found increasing use for medical applications but are often designed for singular medical specialties and imaging modalities, thus limiting their broader utility. To address this, we introduce MediSyn: a text-guided, latent diffusion model capable of generating synthetic images from 6 medical specialties and 10 image types. The synthetic images are validated by expert clinicians for alignment with their corresponding text prompts. Furthermore, a direct comparison of the synthetic images against the real images confirms that our model synthesizes novel images and, crucially, may preserve patient privacy. Finally, classifiers trained on a mixture of synthetic and real data achieve similar performance to those trained on twice the amount of real data. Our findings highlight the immense potential for generalist image generative models to accelerate algorithmic research and development in medicine.
Authors: Melissa Adrian, Daniel Sanz-Alonso, Rebecca Willett
Abstract: Modern data-driven surrogate models for weather forecasting provide accurate short-term predictions but inaccurate and nonphysical long-term forecasts. This paper investigates online weather prediction using machine learning surrogates supplemented with partial and noisy observations. We empirically demonstrate and theoretically justify that, despite the long-time instability of the surrogates and the sparsity of the observations, filtering estimates can remain accurate in the long-time horizon. As a case study, we integrate FourCastNet, a weather surrogate model, within a variational data assimilation framework using partial, noisy ERA5 data. Our results show that filtering estimates remain accurate over a year-long assimilation window and provide effective initial conditions for forecasting tasks, including extreme event prediction.
Authors: Yuheng Ma, Ke Jia, Hanfang Yang
Abstract: We initiate the study of locally differentially private (LDP) learning with public features. We define semi-feature LDP, where some features are publicly available while the remaining ones, along with the label, require protection under local differential privacy. Under semi-feature LDP, we demonstrate that the mini-max convergence rate for non-parametric regression is significantly reduced compared to that of classical LDP. Then we propose HistOfTree, an estimator that fully leverages the information contained in both public and private features. Theoretically, HistOfTree reaches the mini-max optimal convergence rate. Empirically, HistOfTree achieves superior performance on both synthetic and real data. We also explore scenarios where users have the flexibility to select features for protection manually. In such cases, we propose an estimator and a data-driven parameter tuning strategy, leading to analogous theoretical and empirical results.
Authors: Matthew Fahrbach, Srikumar Ramalingam, Morteza Zadimoghaddam, Sara Ahmadian, Gui Citovsky, Giulia DeSalvo
Abstract: We introduce a novel subset selection problem called min-distance diversification with monotone submodular utility ($\textsf{MDMS}$), which has a wide variety of applications in machine learning, e.g., data sampling and feature selection. Given a set of points in a metric space, the goal of $\textsf{MDMS}$ is to maximize an objective function combining a monotone submodular utility term and a min-distance diversity term between any pair of selected points, subject to a cardinality constraint. We propose the $\texttt{GIST}$ algorithm, which achieves a $\frac{1}{2}$-approximation guarantee for $\textsf{MDMS}$ by approximating a series of maximum independent set problems with a bicriteria greedy algorithm. We also prove that it is NP-hard to approximate to within a factor of $0.5584$. Finally, we demonstrate that $\texttt{GIST}$ outperforms existing benchmarks for on a real-world image classification task that studies single-shot subset selection for ImageNet.
Authors: Zihan Ye, Shreyank N. Gowda, Xiaowei Huang, Haotian Xu, Yaochu Jin, Kaizhu Huang, Xiaobo Jin
Abstract: Zero-shot Learning (ZSL) aims to enable classifiers to identify unseen classes. This is typically achieved by generating visual features for unseen classes based on learned visual-semantic correlations from seen classes. However, most current generative approaches heavily rely on having a sufficient number of samples from seen classes. Our study reveals that a scarcity of seen class samples results in a marked decrease in performance across many generative ZSL techniques. We argue, quantify, and empirically demonstrate that this decline is largely attributable to spurious visual-semantic correlations. To address this issue, we introduce ZeroDiff, an innovative generative framework for ZSL that incorporates diffusion mechanisms and contrastive representations to enhance visual-semantic correlations. ZeroDiff comprises three key components: (1) Diffusion augmentation, which naturally transforms limited data into an expanded set of noised data to mitigate generative model overfitting; (2) Supervised-contrastive (SC)-based representations that dynamically characterize each limited sample to support visual feature generation; and (3) Multiple feature discriminators employing a Wasserstein-distance-based mutual learning approach, evaluating generated features from various perspectives, including pre-defined semantics, SC-based representations, and the diffusion process. Extensive experiments on three popular ZSL benchmarks demonstrate that ZeroDiff not only achieves significant improvements over existing ZSL methods but also maintains robust performance even with scarce training data. Our codes are available at https://github.com/FouriYe/ZeroDiff_ICLR25.
Authors: Auguste Poiroux, Gail Weiss, Viktor Kun\v{c}ak, Antoine Bosselut
Abstract: Autoformalization, the automatic translation of unconstrained natural language into formal languages, has garnered significant attention due to its potential applications in theorem proving, formal verification, and LLM output checking. In this work, we analyze both current autoformalization methods and the processes used to evaluate them, focusing specifically on the Lean 4 theorem proving language. We demonstrate that scaling type-check filtering with self-consistency techniques on top of existing methods significantly improves performance, achieving absolute accuracy gains of up to +18.4\% on ProofNet. To support reproducibility and further research, we release our code, including new symbolic equivalence for Lean formulas. We also release new benchmarks: a new research-level mathematics dataset RLM25, a corrected ProofNet, and ProofNetVerif with labeled correct and incorrect autoformalization pairs for evaluating metrics.
Authors: Alireza Ganjdanesh, Reza Shirkavand, Shangqian Gao, Heng Huang
Abstract: Text-to-image (T2I) diffusion models have demonstrated impressive image generation capabilities. Still, their computational intensity prohibits resource-constrained organizations from deploying T2I models after fine-tuning them on their internal target data. While pruning techniques offer a potential solution to reduce the computational burden of T2I models, static pruning methods use the same pruned model for all input prompts, overlooking the varying capacity requirements of different prompts. Dynamic pruning addresses this issue by utilizing a separate sub-network for each prompt, but it prevents batch parallelism on GPUs. To overcome these limitations, we introduce Adaptive Prompt-Tailored Pruning (APTP), a novel prompt-based pruning method designed for T2I diffusion models. Central to our approach is a prompt router model, which learns to determine the required capacity for an input text prompt and routes it to an architecture code, given a total desired compute budget for prompts. Each architecture code represents a specialized model tailored to the prompts assigned to it, and the number of codes is a hyperparameter. We train the prompt router and architecture codes using contrastive learning, ensuring that similar prompts are mapped to nearby codes. Further, we employ optimal transport to prevent the codes from collapsing into a single one. We demonstrate APTP's effectiveness by pruning Stable Diffusion (SD) V2.1 using CC3M and COCO as target datasets. APTP outperforms the single-model pruning baselines in terms of FID, CLIP, and CMMD scores. Our analysis of the clusters learned by APTP reveals they are semantically meaningful. We also show that APTP can automatically discover previously empirically found challenging prompts for SD, e.g. prompts for generating text images, assigning them to higher capacity codes.
Authors: Megan Tjandrasuwita, Jie Xu, Armando Solar-Lezama, Wojciech Matusik
Abstract: Robots are often built from standardized assemblies, (e.g. arms, legs, or fingers), but each robot must be trained from scratch to control all the actuators of all the parts together. In this paper we demonstrate a new approach that takes a single robot and its controller as input and produces a set of modular controllers for each of these assemblies such that when a new robot is built from the same parts, its control can be quickly learned by reusing the modular controllers. We achieve this with a framework called MeMo which learns (Me)aningful, (Mo)dular controllers. Specifically, we propose a novel modularity objective to learn an appropriate division of labor among the modules. We demonstrate that this objective can be optimized simultaneously with standard behavior cloning loss via noise injection. We benchmark our framework in locomotion and grasping environments on simple to complex robot morphology transfer. We also show that the modules help in task transfer. On both structure and task transfer, MeMo achieves improved training efficiency to graph neural network and Transformer baselines.
Authors: Max Zuo, Francisco Piedrahita Velez, Xiaochen Li, Michael L. Littman, Stephen H. Bach
Abstract: Recent works have explored using language models for planning problems. One approach examines translating natural language descriptions of planning tasks into structured planning languages, such as the planning domain definition language (PDDL). Existing evaluation methods struggle to ensure semantic correctness and rely on simple or unrealistic datasets. To bridge this gap, we introduce \textit{Planetarium}, a benchmark designed to evaluate language models' ability to generate PDDL code from natural language descriptions of planning tasks. \textit{Planetarium} features a novel PDDL equivalence algorithm that flexibly evaluates the correctness of generated PDDL, along with a dataset of 145,918 text-to-PDDL pairs across 73 unique state combinations with varying levels of difficulty. Finally, we evaluate several API-access and open-weight language models that reveal this task's complexity. For example, 96.1\% of the PDDL problem descriptions generated by GPT-4o are syntactically parseable, 94.4\% are solvable, but only 24.8\% are semantically correct, highlighting the need for a more rigorous benchmark for this problem.
Authors: Yitian Zhang, Xu Ma, Yue Bai, Huan Wang, Yun Fu
Abstract: Vision foundation models are renowned for the generalization ability due to massive training data. Nevertheless, they demand tremendous training resources, and the training data is often inaccessible, e.g., CLIP, DINOv2, posing great challenges to developing derivatives that could facilitate the research. In this work, we offer a very simple and general solution, named \textit{Proteus}, to distill foundation models into smaller equivalents on ImageNet-1K without access to the original training data. Specifically, we remove the designs from conventional knowledge distillation settings that result in dataset bias and present three levels of training objectives, i.e., token, patch, and feature, to maximize the efficacy of knowledge transfer. In this manner, Proteus is trained at ImageNet-level costs with surprising ability, facilitating the accessibility of training foundation models for the broader research community. When leveraging DINOv2-g/14 as the teacher, Proteus-L/14 matches the performance of the Oracle method DINOv2-L/14 (142M training data) across 19 benchmarks and outperforms other vision foundation models including CLIP-L/14 (400M), OpenCLIP-L/14 (400M/2B) and SynCLR-L/14 (600M) with a significantly smaller training set of 1.2M images.
Authors: Yuan Zhang, Shaohui Yang, Toshiyuki Ohtsuka, Colin Jones, Joschka Boedecker
Abstract: Model predictive control (MPC) has played a more crucial role in various robotic control tasks, but its high computational requirements are concerning, especially for nonlinear dynamical models. This paper presents a $\textbf{la}$tent $\textbf{l}$inear $\textbf{q}$uadratic $\textbf{r}$egulator (LaLQR) that maps the state space into a latent space, on which the dynamical model is linear and the cost function is quadratic, allowing the efficient application of LQR. We jointly learn this alternative system by imitating the original MPC. Experiments show LaLQR's superior efficiency and generalization compared to other baselines.
Authors: Jiwook Kim, Seonho Lee, Jaeyo Shin, Jiho Choi, Hyunjung Shim
Abstract: Score distillation sampling (SDS) has emerged as an effective framework in text-driven 3D editing tasks, leveraging diffusion models for 3D-consistent editing. However, existing SDS-based 3D editing methods suffer from long training times and produce low-quality results. We identify that the root cause of this performance degradation is \textit{their conflict with the sampling dynamics of diffusion models}. Addressing this conflict allows us to treat SDS as a diffusion reverse process for 3D editing via sampling from data space. In contrast, existing methods naively distill the score function using diffusion models. From these insights, we propose DreamCatalyst, a novel framework that considers these sampling dynamics in the SDS framework. Specifically, we devise the optimization process of our DreamCatalyst to approximate the diffusion reverse process in editing tasks, thereby aligning with diffusion sampling dynamics. As a result, DreamCatalyst successfully reduces training time and improves editing quality. Our method offers two modes: (1) a fast mode that edits Neural Radiance Fields (NeRF) scenes approximately 23 times faster than current state-of-the-art NeRF editing methods, and (2) a high-quality mode that produces superior results about 8 times faster than these methods. Notably, our high-quality mode outperforms current state-of-the-art NeRF editing methods in terms of both speed and quality. DreamCatalyst also surpasses the state-of-the-art 3D Gaussian Splatting (3DGS) editing methods, establishing itself as an effective and model-agnostic 3D editing solution. See more extensive results on our project page: https://dream-catalyst.github.io.
Authors: Burak Yelmen, Maris Alver, Merve Nur G\"uler, Estonian Biobank Research Team, Flora Jay, Lili Milani
Abstract: Investigating the genetic architecture of complex diseases is challenging due to the multifactorial and interactive landscape of genomic and environmental influences. Although genome-wide association studies (GWAS) have identified thousands of variants for multiple complex traits, conventional statistical approaches can be limited by simplified assumptions such as linearity and lack of epistasis in models. In this work, we trained artificial neural networks to predict complex traits using both simulated and real genotype-phenotype datasets. We extracted feature importance scores via different post hoc interpretability methods to identify potentially associated loci (PAL) for the target phenotype and devised an approach for obtaining p-values for the detected PAL. Simulations with various parameters demonstrated that associated loci can be detected with good precision using strict selection criteria. By applying our approach to the schizophrenia cohort in the Estonian Biobank, we detected multiple loci associated with this highly polygenic and heritable disorder. There was significant concordance between PAL and loci previously associated with schizophrenia and bipolar disorder, with enrichment analyses of genes within the identified PAL predominantly highlighting terms related to brain morphology and function. With advancements in model optimization and uncertainty quantification, artificial neural networks have the potential to enhance the identification of genomic loci associated with complex diseases, offering a more comprehensive approach for GWAS and serving as initial screening tools for subsequent functional studies.
Authors: Yaming Yang, Zhe Wang, Ziyu Guan, Wei Zhao, Weigang Lu, Xinyan Huang, Jiangtao Cui, Xiaofei He
Abstract: Entity alignment (EA) is to identify equivalent entities across different knowledge graphs (KGs), which can help fuse these KGs into a more comprehensive one. Previous EA methods mainly focus on aligning a pair of KGs, and to the best of our knowledge, no existing EA method considers aligning multiple (more than two) KGs. To fill this research gap, in this work, we study a novel problem of aligning multiple KGs and propose an effective framework named MultiEA to solve the problem. First, we embed the entities of all the candidate KGs into a common feature space by a shared KG encoder. Then, we explore three alignment strategies to minimize the distances among pre-aligned entities. In particular, we propose an innovative inference enhancement technique to improve the alignment performance by incorporating high-order similarities. Finally, to verify the effectiveness of MultiEA, we construct two new real-world benchmark datasets and conduct extensive experiments on them. The results show that our MultiEA can effectively and efficiently align multiple KGs in a single pass. We release the source codes of MultiEA at: https://github.com/kepsail/MultiEA.
Authors: Jacob K Christopher, Brian R Bartoldson, Tal Ben-Nun, Michael Cardei, Bhavya Kailkhura, Ferdinando Fioretto
Abstract: Speculative decoding has emerged as a widely adopted method to accelerate large language model inference without sacrificing the quality of the model outputs. While this technique has facilitated notable speed improvements by enabling parallel sequence verification, its efficiency remains inherently limited by the reliance on incremental token generation in existing draft models. To overcome this limitation, this paper proposes an adaptation of speculative decoding which uses discrete diffusion models to generate draft sequences. This allows parallelization of both the drafting and verification steps, providing significant speedups to the inference process. Our proposed approach, $\textit{Speculative Diffusion Decoding (SpecDiff)}$, is validated on standard language generation benchmarks and empirically demonstrated to provide up to 7.2x speedups over standard generation processes and up to 1.75x speedups over existing speculative decoding approaches.
Authors: Lang Liu, Ronak Mehta, Soumik Pal, Zaid Harchaoui
Abstract: Data balancing across multiple modalities and sources appears in various forms in foundation models in machine learning and AI, e.g. in CLIP and DINO. We show that data balancing across modalities and sources actually offers an unsuspected benefit: variance reduction. We present a non-asymptotic statistical bound that quantifies this variance reduction effect and relates it to the eigenvalue decay of Markov operators. Furthermore, we describe how various forms of data balancing in contrastive multimodal learning and self-supervised clustering can be better understood, and even improved upon, owing to our variance reduction viewpoint.
Authors: Anton Andreychuk, Konstantin Yakovlev, Aleksandr Panov, Alexey Skrynnik
Abstract: Multi-agent pathfinding (MAPF) is a problem that generally requires finding collision-free paths for multiple agents in a shared environment. Solving MAPF optimally, even under restrictive assumptions, is NP-hard, yet efficient solutions for this problem are critical for numerous applications, such as automated warehouses and transportation systems. Recently, learning-based approaches to MAPF have gained attention, particularly those leveraging deep reinforcement learning. Typically, such learning-based MAPF solvers are augmented with additional components like single-agent planning or communication. Orthogonally, in this work we rely solely on imitation learning that leverages a large dataset of expert MAPF solutions and transformer-based neural network to create a foundation model for MAPF called MAPF-GPT. The latter is capable of generating actions without additional heuristics or communication. MAPF-GPT demonstrates zero-shot learning abilities when solving the MAPF problems that are not present in the training dataset. We show that MAPF-GPT notably outperforms the current best-performing learnable MAPF solvers on a diverse range of problem instances and is computationally efficient during inference.
Authors: Juli\'an Tachella, Mike Davies, Laurent Jacques
Abstract: Recently, many self-supervised learning methods for image reconstruction have been proposed that can learn from noisy data alone, bypassing the need for ground-truth references. Most existing methods cluster around two classes: i) Stein's Unbiased Risk Estimate (SURE) and similar approaches that assume full knowledge of the noise distribution, and ii) Noise2Self and similar cross-validation methods that require very mild knowledge about the noise distribution. The first class of methods tends to be impractical, as the noise level is often unknown in real-world applications, and the second class is often suboptimal compared to supervised learning. In this paper, we provide a theoretical framework that characterizes this expressivity-robustness trade-off and propose a new approach based on SURE, but unlike the standard SURE, does not require knowledge about the noise level. Throughout a series of experiments, we show that the proposed estimator outperforms other existing self-supervised methods on various imaging inverse problems.
Authors: Yujie Wang, Shenhan Zhu, Fangcheng Fu, Xupeng Miao, Jie Zhang, Juan Zhu, Fan Hong, Yong Li, Bin Cui
Abstract: Recent foundation models are capable of handling multiple tasks and multiple data modalities with the unified base model structure and several specialized model components. However, efficient training of such multi-task (MT) multi-modal (MM) models poses significant system challenges due to the sophisticated model architecture and the heterogeneous workloads of different tasks and modalities. In this paper, we propose Spindle, a brand new training system tailored for resource-efficient and high-performance training of MT MM models via wavefront scheduling. The key idea of Spindle is to decompose the model execution into waves and address the joint optimization problem sequentially, including both heterogeneity-aware workload parallelization and dependency-driven execution scheduling. We build our system and evaluate it on various MT MM models. Experiments demonstrate the superior performance and efficiency of Spindle, with speedup ratio up to 71% compared to state-of-the-art training systems.
Authors: Ant\'onio Farinhas, Haau-Sing Li, Andr\'e F. T. Martins
Abstract: To ensure large language models (LLMs) are used safely, one must reduce their propensity to hallucinate or to generate unacceptable answers. A simple and often used strategy is to first let the LLM generate multiple hypotheses and then employ a reranker to choose the best one. In this paper, we draw a parallel between this strategy and the use of redundancy to decrease the error rate in noisy communication channels. We conceptualize the generator as a sender transmitting multiple descriptions of a message through parallel noisy channels. The receiver decodes the message by ranking the (potentially corrupted) descriptions and selecting the one found to be most reliable. We provide conditions under which this protocol is asymptotically error-free (i.e., yields an acceptable answer almost surely) even in scenarios where the reranker is imperfect (governed by Mallows or Zipf-Mandelbrot models) and the channel distributions are statistically dependent. We use our framework to obtain reranking laws which we validate empirically on two real-world tasks using LLMs: text-to-code generation with DeepSeek-Coder 7B and machine translation of medical data with TowerInstruct 13B.
Authors: Xiaoyu Bie, Xubo Liu, Ga\"el Richard
Abstract: Neural audio codecs have significantly advanced audio compression by efficiently converting continuous audio signals into discrete tokens. These codecs preserve high-quality sound and enable sophisticated sound generation through generative models trained on these tokens. However, existing neural codec models are typically trained on large, undifferentiated audio datasets, neglecting the essential discrepancies between sound domains like speech, music, and environmental sound effects. This oversight complicates data modeling and poses additional challenges to the controllability of sound generation. To tackle these issues, we introduce the Source-Disentangled Neural Audio Codec (SD-Codec), a novel approach that combines audio coding and source separation. By jointly learning audio resynthesis and separation, SD-Codec explicitly assigns audio signals from different domains to distinct codebooks, sets of discrete representations. Experimental results indicate that SD-Codec not only maintains competitive resynthesis quality but also, supported by the separation results, demonstrates successful disentanglement of different sources in the latent space, thereby enhancing interpretability in audio codec and providing potential finer control over the audio generation process.
Authors: Peter David Fagan, Subramanian Ramamoorthy
Abstract: Learning from Demonstration (LfD) is a useful paradigm for training policies that solve tasks involving complex motions, such as those encountered in robotic manipulation. In practice, the successful application of LfD requires overcoming error accumulation during policy execution, i.e. the problem of drift due to errors compounding over time and the consequent out-of-distribution behaviours. Existing works seek to address this problem through scaling data collection, correcting policy errors with a human-in-the-loop, temporally ensembling policy predictions or through learning a dynamical system model with convergence guarantees. In this work, we propose and validate an alternative approach to overcoming this issue. Inspired by reservoir computing, we develop a recurrent neural network layer that includes a fixed nonlinear dynamical system with tunable dynamical properties for modelling temporal dynamics. We validate the efficacy of our neural network layer on the task of reproducing human handwriting motions using the LASA Human Handwriting Dataset. Through empirical experiments we demonstrate that incorporating our layer into existing neural network architectures addresses the issue of compounding errors in LfD. Furthermore, we perform a comparative evaluation against existing approaches including a temporal ensemble of policy predictions and an Echo State Network (ESN) implementation. We find that our approach yields greater policy precision and robustness on the handwriting task while also generalising to multiple dynamics regimes and maintaining competitive latency scores.
Authors: Tianchang Shen, Zhaoshuo Li, Marc Law, Matan Atzmon, Sanja Fidler, James Lucas, Jun Gao, Nicholas Sharp
Abstract: Meshes are ubiquitous in visual computing and simulation, yet most existing machine learning techniques represent meshes only indirectly, e.g. as the level set of a scalar field or deformation of a template, or as a disordered triangle soup lacking local structure. This work presents a scheme to directly generate manifold, polygonal meshes of complex connectivity as the output of a neural network. Our key innovation is to define a continuous latent connectivity space at each mesh vertex, which implies the discrete mesh. In particular, our vertex embeddings generate cyclic neighbor relationships in a halfedge mesh representation, which gives a guarantee of edge-manifoldness and the ability to represent general polygonal meshes. This representation is well-suited to machine learning and stochastic optimization, without restriction on connectivity or topology. We first explore the basic properties of this representation, then use it to fit distributions of meshes from large datasets. The resulting models generate diverse meshes with tessellation structure learned from the dataset population, with concise details and high-quality mesh elements. In applications, this approach not only yields high-quality outputs from generative models, but also enables directly learning challenging geometry processing tasks such as mesh repair.
Authors: Nick Jiang, Anish Kachinthaya, Suzie Petryk, Yossi Gandelsman
Abstract: We investigate the internal representations of vision-language models (VLMs) to address hallucinations, a persistent challenge despite advances in model size and training. We project VLMs' internal image representations to their language vocabulary and observe more confident output probabilities on real objects than hallucinated objects. We additionally use these output probabilities to spatially localize real objects. Building on this approach, we introduce a knowledge erasure algorithm that removes hallucinations by linearly orthogonalizing image features with respect to hallucinated object features. We show that targeted edits to a model's latent representations can reduce hallucinations by up to 25.7% on the COCO2014 dataset while preserving performance. Our findings demonstrate how a deeper understanding of VLMs' latent representations can enhance reliability and enable novel capabilities, such as zero-shot segmentation.
Authors: Arman Adibi, Sanjeev Kulkarni, H. Vincent Poor, Taposh Banerjee, Vahid Tarokh
Abstract: This paper addresses the problem of detecting changes when only unnormalized pre- and post-change distributions are accessible. This situation happens in many scenarios in physics such as in ferromagnetism, crystallography, magneto-hydrodynamics, and thermodynamics, where the energy models are difficult to normalize. Our approach is based on the estimation of the Cumulative Sum (CUSUM) statistics, which is known to produce optimal performance. We first present an intuitively appealing approximation method. Unfortunately, this produces a biased estimator of the CUSUM statistics and may cause performance degradation. We then propose the Log-Partition Approximation Cumulative Sum (LPA-CUSUM) algorithm based on thermodynamic integration (TI) in order to estimate the log-ratio of normalizing constants of pre- and post-change distributions. It is proved that this approach gives an unbiased estimate of the log-partition function and the CUSUM statistics, and leads to an asymptotically optimal performance. Moreover, we derive a relationship between the required sample size for thermodynamic integration and the desired detection delay performance, offering guidelines for practical parameter selection. Numerical studies are provided demonstrating the efficacy of our approach.
Authors: Ernst R\"oell, Bastian Rieck
Abstract: Point-cloud synthesis, i.e. the generation of novel point clouds from an input distribution, remains a challenging task, for which numerous complex machine-learning models have been devised. We develop a novel method that encodes geometrical-topological characteristics of point clouds using inner products, leading to a highly-efficient point cloud representation with provable expressivity properties. Integrated into deep learning models, our encoding exhibits high quality in typical tasks like reconstruction, generation, and interpolation, with inference times orders of magnitude faster than existing methods.
Authors: Vipul Gupta, Candace Ross, David Pantoja, Rebecca J. Passonneau, Megan Ung, Adina Williams
Abstract: One of the most challenging problems facing NLP today is evaluation. Some of the most pressing issues pertain to benchmark saturation, data contamination, and diversity in the quality of test examples. To address these concerns, we propose Selection Methodology for Accurate, Reduced, and Targeted (SMART) filtering, a novel approach to select a high-quality subset of examples from existing benchmark datasets by systematically removing less informative and less challenging examples. Our approach applies three filtering criteria, removing (i) easy examples, (ii) data-contaminated examples, and (iii) examples that are similar to each other based on distance in an embedding space. We demonstrate the effectiveness of SMART on three multiple choice QA datasets, where our methodology increases efficiency by reducing dataset size by 48\% on average, while increasing Pearson correlation with rankings from ChatBot Arena, a more open-ended human evaluation setting. Our method enables us to be more efficient, whether using SMART to make new benchmarks more challenging or to revitalize older datasets, while still preserving the relative model rankings.
Authors: Christoph Hertrich, Georg Loho
Abstract: Neural networks with piecewise linear activation functions, such as rectified linear units (ReLU) or maxout, are among the most fundamental models in modern machine learning. We make a step towards proving lower bounds on the size of such neural networks by linking their representative capabilities to the notion of the extension complexity $\mathrm{xc}(P)$ of a polytope $P$. This is a well-studied quantity in combinatorial optimization and polyhedral geometry describing the number of inequalities needed to model $P$ as a linear program. We show that $\mathrm{xc}(P)$ is a lower bound on the size of any monotone or input-convex neural network that solves the linear optimization problem over $P$. This implies exponential lower bounds on such neural networks for a variety of problems, including the polynomially solvable maximum weight matching problem. In an attempt to prove similar bounds also for general neural networks, we introduce the notion of virtual extension complexity $\mathrm{vxc}(P)$, which generalizes $\mathrm{xc}(P)$ and describes the number of inequalities needed to represent the linear optimization problem over $P$ as a difference of two linear programs. We prove that $\mathrm{vxc}(P)$ is a lower bound on the size of any neural network that optimizes over $P$. While it remains an open question to derive useful lower bounds on $\mathrm{vxc}(P)$, we argue that this quantity deserves to be studied independently from neural networks by proving that one can efficiently optimize over a polytope $P$ using a small virtual extended formulation.
Authors: Ho Fung Tsoi, Dylan Rankin, Cecile Caillol, Miles Cranmer, Sridhara Dasu, Javier Duarte, Philip Harris, Elliot Lipeles, Vladimir Loncar
Abstract: We introduce SymbolFit, a framework that automates parametric modeling by using symbolic regression to perform a machine-search for functions that fit the data, while simultaneously providing uncertainty estimates in a single run. Traditionally, constructing a parametric model to accurately describe binned data has been a manual and iterative process, requiring an adequate functional form to be determined before the fit can be performed. The main challenge arises when the appropriate functional forms cannot be derived from first principles, especially when there is no underlying true closed-form function for the distribution. In this work, we address this problem by utilizing symbolic regression, a machine learning technique that explores a vast space of candidate functions without needing a predefined functional form, treating the functional form itself as a trainable parameter. Our approach is demonstrated in data analysis applications in high-energy physics experiments at the CERN Large Hadron Collider (LHC). We demonstrate its effectiveness and efficiency using five real proton-proton collision datasets from new physics searches at the LHC, namely the background modeling in resonance searches for high-mass dijet, trijet, paired-dijet, diphoton, and dimuon events. We also validate the framework using several toy datasets with one and more variables.
Authors: Ruben van Bergen, Justus H\"ubotter, Pablo Lanillos
Abstract: Autonomous intelligent agents must bridge computational challenges at disparate levels of abstraction, from the low-level spaces of sensory input and motor commands to the high-level domain of abstract reasoning and planning. A key question in designing such agents is how best to instantiate the representational space that will interface between these two levels -- ideally without requiring supervision in the form of expensive data annotations. These objectives can be efficiently achieved by representing the world in terms of objects (grounded in perception and action). In this work, we present a novel, brain-inspired, deep-learning architecture that learns from pixels to interpret, control, and reason about its environment, using object-centric representations. We show the utility of our approach through tasks in synthetic environments that require a combination of (high-level) logical reasoning and (low-level) continuous control. Results show that the agent can learn emergent conditional behavioural reasoning, such as $(A \to B) \land (\neg A \to C)$, as well as logical composition $(A \to B) \land (A \to C) \vdash A \to (B \land C)$ and XOR operations, and successfully controls its environment to satisfy objectives deduced from these logical rules. The agent can adapt online to unexpected changes in its environment and is robust to mild violations of its world model, thanks to dynamic internal desired goal generation. While the present results are limited to synthetic settings (2D and 3D activated versions of dSprites), which fall short of real-world levels of complexity, the proposed architecture shows how to manipulate grounded object representations, as a key inductive bias for unsupervised learning, to enable behavioral reasoning.
Authors: Yujie Wang, Shiju Wang, Shenhan Zhu, Fangcheng Fu, Xinyi Liu, Xuefeng Xiao, Huixia Li, Jiashi Li, Faming Wu, Bin Cui
Abstract: Extending the context length (i.e., the maximum supported sequence length) of LLMs is of paramount significance. To facilitate long context training of LLMs, sequence parallelism has emerged as an essential technique, which scatters each input sequence across multiple devices and necessitates communication to process the sequence. In essence, existing sequence parallelism methods assume homogeneous sequence lengths (i.e., all input sequences are equal in length) and therefore leverages a single, static scattering strategy for all input sequences. However, in reality, the sequence lengths in LLM training corpora exhibit substantial variability, often following a long-tail distribution, which leads to workload heterogeneity. In this paper, we show that employing a single, static strategy results in inefficiency and resource under-utilization, highlighting the need for adaptive approaches to handle the heterogeneous workloads across sequences. To address this, we propose a heterogeneity-adaptive sequence parallelism method. For each training step, our approach captures the variability in sequence lengths and assigns the optimal combination of scattering strategies based on workload characteristics. We model this problem as a linear programming optimization and design an efficient and effective solver to find the optimal solution. Furthermore, we implement our method in a high-performance system that supports adaptive parallelization in distributed LLM training. Experimental results demonstrate that our system outperforms state-of-the-art training frameworks by up to 1.98x.
Authors: Ahmad Bin Rabiah, Nafis Sadeq, Julian McAuley
Abstract: Conversational recommendation systems (CRS) leverage contextual information from conversations to generate recommendations but often struggle due to a lack of collaborative filtering (CF) signals, which capture user-item interaction patterns essential for accurate recommendations. We introduce Reddit-ML32M, a dataset that links Reddit conversations with interactions on MovieLens 32M, to enrich item representations by leveraging collaborative knowledge and addressing interaction sparsity in conversational datasets. We propose an LLM-based framework that uses Reddit-ML32M to align LLM-generated recommendations with CF embeddings, refining rankings for better performance. We evaluate our framework against three sets of baselines: CF-based recommenders using only interactions from CRS tasks, traditional CRS models, and LLM-based methods relying on conversational context without item representations. Our approach achieves consistent improvements, including a 12.32% increase in Hit Rate and a 9.9% improvement in NDCG, outperforming the best-performing baseline that relies on conversational context but lacks collaborative item representations.
Authors: Mengying Lei, Lijun Sun
Abstract: Completing multidimensional tensor-structured data with missing entries is a fundamental task for many real-world applications involving incomplete or corrupted datasets. For data with spatial or temporal side information, low-rank factorization models with smoothness constraints have demonstrated strong performance. Although effective at capturing global and long-range correlations, these models often struggle to capture short-scale, high-frequency variations in the data. To address this limitation, we propose the Generalized Least Squares Kernelized Tensor Factorization (GLSKF) framework for tensor completion. GLSKF integrates smoothness-constrained low-rank factorization with a locally correlated residual process; the resulting additive structure enables effective characterization of both global dependencies and local variations. Specifically, we define the covariance norm to enforce the smoothness of factor matrices in the global low-rank factorization, and use structured covariance/kernel functions to model the local processes. For model estimation, we develop an alternating least squares (ALS) procedure with closed-form solutions for each subproblem. GLSKF utilizes zero-padding and slicing operations based on projection matrices which preserve the Kronecker structure of covariances, facilitating efficient computations through the conjugate gradient (CG) method. The proposed framework is evaluated on four real-world datasets across diverse tasks. Experimental results demonstrate that GLSKF achieves superior performance and scalability, establishing it as a novel solution for multidimensional tensor completion.
Authors: Yihe Zhang, Bryce Turney, Purushottam Sigdel, Xu Yuan, Eric Rappin, Adrian Lago, Sytske Kimball, Li Chen, Paul Darby, Lu Peng, Sercan Aygun, Yazhou Tu, M. Hassan Najafi, Nian-Feng Tzeng
Abstract: Accurate and timely regional weather prediction is vital for sectors dependent on weather-related decisions. Traditional prediction methods, based on atmospheric equations, often struggle with coarse temporal resolutions and inaccuracies. This paper presents a novel machine learning (ML) model, called MiMa (short for Micro-Macro), that integrates both near-surface observational data from Kentucky Mesonet stations (collected every five minutes, known as Micro data) and hourly atmospheric numerical outputs (termed as Macro data) for fine-resolution weather forecasting. The MiMa model employs an encoder-decoder transformer structure, with two encoders for processing multivariate data from both datasets and a decoder for forecasting weather variables over short time horizons. Each instance of the MiMa model, called a modelet, predicts the values of a specific weather parameter at an individual Mesonet station. The approach is extended with Re-MiMa modelets, which are designed to predict weather variables at ungauged locations by training on multivariate data from a few representative stations in a region, tagged with their elevations. Re-MiMa (short for Regional-MiMa) can provide highly accurate predictions across an entire region, even in areas without observational stations. Experimental results show that MiMa significantly outperforms current models, with Re-MiMa offering precise short-term forecasts for ungauged locations, marking a significant advancement in weather forecasting accuracy and applicability.
Authors: Yuta Shikuri
Abstract: Gaussian process regression is a powerful Bayesian nonlinear regression method. Recent research has enabled the capture of many types of observations using non-Gaussian likelihoods. To deal with various tasks in spatial modeling, we benefit from this development. Difficulties still arise when we can only access summarized data consisting of representative features, summary statistics, and data point counts. Such situations frequently occur primarily due to concerns about confidentiality and management costs associated with spatial data. This study tackles learning and inference using only summarized data within the framework of Gaussian process regression. To address this challenge, we analyze the approximation errors in the marginal likelihood and posterior distribution that arise from utilizing representative features. We also introduce the concept of sample quasi-likelihood, which facilitates learning and inference using only summarized data. Non-Gaussian likelihoods satisfying certain assumptions can be captured by specifying a variance function that characterizes a sample quasi-likelihood function. Theoretical and experimental results demonstrate that the approximation performance is influenced by the granularity of summarized data relative to the length scale of covariance functions. Experiments on a real-world dataset highlight the practicality of our method for spatial modeling.
Authors: Qiang Du, Kaizheng Wang, Edith Zhang, Chenyang Zhong
Abstract: Variational inference is a fast and scalable alternative to Markov chain Monte Carlo and has been widely applied to posterior inference tasks in statistics and machine learning. A traditional approach for implementing mean-field variational inference (MFVI) is coordinate ascent variational inference (CAVI), which relies crucially on parametric assumptions on complete conditionals. In this paper, we introduce a novel particle-based algorithm for mean-field variational inference, which we term PArticle VI (PAVI). Notably, our algorithm does not rely on parametric assumptions on complete conditionals, and it applies to the nonparametric setting. We provide non-asymptotic finite-particle convergence guarantee for our algorithm. To our knowledge, this is the first end-to-end guarantee for particle-based MFVI.
Authors: Haoran Wang, Pingzhi Li, Min Chen, Jinglei Cheng, Junyu Liu, Tianlong Chen
Abstract: Quantum computing is an exciting non-Von Neumann paradigm, offering provable speedups over classical computing for specific problems. However, the practical limits of classical simulatability for quantum circuits remain unclear, especially with current noisy quantum devices. In this work, we explore the potential of leveraging Large Language Models (LLMs) to simulate the output of a quantum Turing machine using Grover's quantum circuits, known to provide quadratic speedups over classical counterparts. To this end, we developed GroverGPT, a specialized model based on LLaMA's 8-billion-parameter architecture, trained on over 15 trillion tokens. Unlike brute-force state-vector simulations, which demand substantial computational resources, GroverGPT employs pattern recognition to approximate quantum search algorithms without explicitly representing quantum states. Analyzing 97K quantum search instances, GroverGPT consistently outperformed OpenAI's GPT-4o (45\% accuracy), achieving nearly 100\% accuracy on 6- and 10-qubit datasets when trained on 4-qubit or larger datasets. It also demonstrated strong generalization, surpassing 95\% accuracy for systems with over 20 qubits when trained on 3- to 6-qubit data. Analysis indicates GroverGPT captures quantum features of Grover's search rather than classical patterns, supported by novel prompting strategies to enhance performance. Although accuracy declines with increasing system size, these findings offer insights into the practical boundaries of classical simulatability. This work suggests task-specific LLMs can surpass general-purpose models like GPT-4o in quantum algorithm learning and serve as powerful tools for advancing quantum research.
Authors: Mingqi Gao, Yixin Liu, Xinyu Hu, Xiaojun Wan, Jonathan Bragg, Arman Cohan
Abstract: Evaluating and ranking the capabilities of different LLMs is crucial for understanding their performance and alignment with human preferences. Due to the high cost and time-consuming nature of human evaluations, an automatic LLM bencher (i.e., an automatic evaluation framework that aims to rank LLMs based on their alignment with human preferences) is indispensable. An automatic LLM bencher consists of four components: the input set (e.g., a user instruction), the evaluation model (e.g., an LLM), the evaluation type (e.g., pairwise comparison), and the aggregation method (e.g., the ELO rating system). However, previous work has not thoroughly explored how to select these components or how their different combinations influence the results. In this work, through controlled experiments, we provide a series of recommendations on how to choose each component to better automate the evaluation of LLMs. Furthermore, we discovered that when evaluating LLMs with similar performance, the performance of the automatic LLM bencher declines sharply, underscoring the limitations of current benchers and calling for future work. Lastly, we found that the evaluation models' performance at the instance level (e.g., the accuracy of selecting the best output) does not always align with their effectiveness when used as a component of a bencher, highlighting the importance of dedicated system-level evaluation of benchers.
Authors: Ji Cao, Tongya Zheng, Qinghong Guo, Yu Wang, Junshu Dai, Shunyu Liu, Jie Yang, Jie Song, Mingli Song
Abstract: Trajectory generation has garnered significant attention from researchers in the field of spatio-temporal analysis, as it can generate substantial synthesized human mobility trajectories that enhance user privacy and alleviate data scarcity. However, existing trajectory generation methods often focus on improving trajectory generation quality from a singular perspective, lacking a comprehensive semantic understanding across various scales. Consequently, we are inspired to develop a HOlistic SEmantic Representation (HOSER) framework for navigational trajectory generation. Given an origin-and-destination (OD) pair and the starting time point of a latent trajectory, we first propose a Road Network Encoder to expand the receptive field of road- and zone-level semantics. Second, we design a Multi-Granularity Trajectory Encoder to integrate the spatio-temporal semantics of the generated trajectory at both the point and trajectory levels. Finally, we employ a Destination-Oriented Navigator to seamlessly integrate destination-oriented guidance. Extensive experiments on three real-world datasets demonstrate that HOSER outperforms state-of-the-art baselines by a significant margin. Moreover, the model's performance in few-shot learning and zero-shot learning scenarios further verifies the effectiveness of our holistic semantic representation.
Authors: T\^am Le Minh, Julyan Arbel, Thomas M\"ollenhoff, Mohammad Emtiyaz Khan, Florence Forbes
Abstract: We introduce a new multimodal optimization approach called Natural Variational Annealing (NVA) that combines the strengths of three foundational concepts to simultaneously search for multiple global and local modes of black-box nonconvex objectives. First, it implements a simultaneous search by using variational posteriors, such as, mixtures of Gaussians. Second, it applies annealing to gradually trade off exploration for exploitation. Finally, it learns the variational search distribution using natural-gradient learning where updates resemble well-known and easy-to-implement algorithms. The three concepts come together in NVA giving rise to new algorithms and also allowing us to incorporate "fitness shaping", a core concept from evolutionary algorithms. We assess the quality of search on simulations and compare them to methods using gradient descent and evolution strategies. We also provide an application to a real-world inverse problem in planetary science.
Authors: Miki Aoyagi
Abstract: Singular learning models with non-positive Fisher information matrices include neural networks, reduced-rank regression, Boltzmann machines, normal mixture models, and others. These models have been widely used in the development of learning machines. However, theoretical analysis is still in its early stages. In this paper, we examine learning coefficients, which indicate the general learning efficiency of deep linear learning models and three-layer neural network models with ReLU units. Finally, we extend the results to include the case of the Softmax function.
Authors: Aayush Mishra, Daniel Habermann, Marvin Schmitt, Stefan T. Radev, Paul-Christian B\"urkner
Abstract: Neural amortized Bayesian inference (ABI) can solve probabilistic inverse problems orders of magnitude faster than classical methods. However, neural ABI is not yet sufficiently robust for widespread and safe applicability. In particular, when performing inference on observations outside of the scope of the simulated data seen during training, for example, because of model misspecification, the posterior approximations are likely to become highly biased. Due to the bad pre-asymptotic behavior of current neural posterior estimators in the out-of-simulation regime, the resulting estimation biases cannot be fixed in acceptable time by just simulating more training data. In this proof-of-concept paper, we propose a semi-supervised approach that enables training not only on (labeled) simulated data generated from the model, but also on unlabeled data originating from any source, including real-world data. To achieve the latter, we exploit Bayesian self-consistency properties that can be transformed into strictly proper losses without requiring knowledge of true parameter values, that is, without requiring data labels. The results of our initial experiments show remarkable improvements in the robustness of ABI on out-of-simulation data. Even if the observed data is far away from both labeled and unlabeled training data, inference remains highly accurate. If our findings also generalize to other scenarios and model classes, we believe that our new method represents a major breakthrough in neural ABI.
Authors: Neetha Jambigi, Bartosz Bogacz, Moritz Mueller, Thomas Bach, Michael Felderer
Abstract: Abrupt and unexpected terminations of software are termed as software crashes. They can be challenging to analyze. Finding the root cause requires extensive manual effort and expertise to connect information sources like stack traces, source code, and logs. Typical approaches to fault localization require either test failures or source code. Crashes occurring in production environments, such as that of SAP HANA, provide solely crash logs and stack traces. We present a novel approach to localize faults based only on the stack trace information and no additional runtime information, by fine-tuning large language models (LLMs). We address complex cases where the root cause of a crash differs from the technical cause, and is not located in the innermost frame of the stack trace. As the number of historic crashes is insufficient to fine-tune LLMs, we augment our dataset by leveraging code mutators to inject synthetic crashes into the code base. By fine-tuning on 64,369 crashes resulting from 4.1 million mutations of the HANA code base, we can correctly predict the root cause location of a crash with an accuracy of 66.9\% while baselines only achieve 12.6% and 10.6%. We substantiate the generalizability of our approach by evaluating on two additional open-source databases, SQLite and DuckDB, achieving accuracies of 63% and 74%, respectively. Across all our experiments, fine-tuning consistently outperformed prompting non-finetuned LLMs for localizing faults in our datasets.
Authors: Yilin Wu, Ran Tian, Gokul Swamy, Andrea Bajcsy
Abstract: While generative robot policies have demonstrated significant potential in learning complex, multimodal behaviors from demonstrations, they still exhibit diverse failures at deployment-time. Policy steering offers an elegant solution to reducing the chance of failure by using an external verifier to select from low-level actions proposed by an imperfect generative policy. Here, one might hope to use a Vision Language Model (VLM) as a verifier, leveraging its open-world reasoning capabilities. However, off-the-shelf VLMs struggle to understand the consequences of low-level robot actions as they are represented fundamentally differently than the text and images the VLM was trained on. In response, we propose FOREWARN, a novel framework to unlock the potential of VLMs as open-vocabulary verifiers for runtime policy steering. Our key idea is to decouple the VLM's burden of predicting action outcomes (foresight) from evaluation (forethought). For foresight, we leverage a latent world model to imagine future latent states given diverse low-level action plans. For forethought, we align the VLM with these predicted latent states to reason about the consequences of actions in its native representation--natural language--and effectively filter proposed plans. We validate our framework across diverse robotic manipulation tasks, demonstrating its ability to bridge representational gaps and provide robust, generalizable policy steering. Videos can be found on the project website: https://yilin-wu98.github.io/forewarn/.
Authors: Zelai Xu, Chao Yu, Ruize Zhang, Huining Yuan, Xiangmin Yi, Shilong Ji, Chuqi Wang, Wenhao Tang, Yu Wang
Abstract: Multi-agent reinforcement learning (MARL) has made significant progress, largely fueled by the development of specialized testbeds that enable systematic evaluation of algorithms in controlled yet challenging scenarios. However, existing testbeds often focus on purely virtual simulations or limited robot morphologies such as robotic arms, quadrupeds, and humanoids, leaving high-mobility platforms with real-world physical constraints like drones underexplored. To bridge this gap, we present VolleyBots, a new MARL testbed where multiple drones cooperate and compete in the sport of volleyball under physical dynamics. VolleyBots features a turn-based interaction model under volleyball rules, a hierarchical decision-making process that combines motion control and strategic play, and a high-fidelity simulation for seamless sim-to-real transfer. We provide a comprehensive suite of tasks ranging from single-drone drills to multi-drone cooperative and competitive tasks, accompanied by baseline evaluations of representative MARL and game-theoretic algorithms. Results in simulation show that while existing algorithms handle simple tasks effectively, they encounter difficulty in complex tasks that require both low-level control and high-level strategy. We further demonstrate zero-shot deployment of a simulation-learned policy to real-world drones, highlighting VolleyBots' potential to propel MARL research involving agile robotic platforms. The project page is at https://sites.google.com/view/thu-volleybots/home.
Authors: Kamer Ali Yuksel, Hassan Sawaf
Abstract: Recent advances in large language models (LLMs) have shown remarkable performance across diverse tasks. However, these models are typically deployed with fixed weights, which limits their ability to adapt dynamically to the variability inherent in real-world data during inference. This paper introduces ChameleonLLM, a novel framework that enables inference-time adaptation of LLMs by leveraging batch-aware clustering and on-the-fly generation of low-rank updates. Unlike traditional fine-tuning approaches such as Low-Rank Adaptation (LoRA) or methods that rely on a fixed set of pre-learned uniforms (changeable masks), our method dynamically generates adaptive modifications to the decoder weights based on the aggregated statistics of clustered batches. By intelligently grouping similar inputs and computing context-aware low-rank updates via a hyper-network, ChameleonLLM achieves significant performance gains, outperforming conventional LoRA methods while eliminating the overhead of maintaining multiple expert models. Our experiments highlight the potential of our approach to serve as a versatile and highly adaptive solution for language model inference. ChameleonLLM is open-sourced to ensure the reproducibility of our experiments: https://anonymous.4open.science/r/ChamaleonLLM/
Authors: Xiaole Zhang, Peiyu Zhang, Xiongye Xiao, Shixuan Li, Vasileios Tzoumas, Vijay Gupta, Paul Bogdan
Abstract: Integer-order calculus often falls short in capturing the long-range dependencies and memory effects found in many real-world processes. Fractional calculus addresses these gaps via fractional-order integrals and derivatives, but fractional-order dynamical systems pose substantial challenges in system identification and optimal control due to the lack of standard control methodologies. In this paper, we theoretically derive the optimal control via \textit{linear quadratic regulator} (LQR) for \textit{fractional-order linear time-invariant }(FOLTI) systems and develop an end-to-end deep learning framework based on this theoretical foundation. Our approach establishes a rigorous mathematical model, derives analytical solutions, and incorporates deep learning to achieve data-driven optimal control of FOLTI systems. Our key contributions include: (i) proposing an innovative system identification method control strategy for FOLTI systems, (ii) developing the first end-to-end data-driven learning framework, \textbf{F}ractional-\textbf{O}rder \textbf{L}earning for \textbf{O}ptimal \textbf{C}ontrol (FOLOC), that learns control policies from observed trajectories, and (iii) deriving a theoretical analysis of sample complexity to quantify the number of samples required for accurate optimal control in complex real-world problems. Experimental results indicate that our method accurately approximates fractional-order system behaviors without relying on Gaussian noise assumptions, pointing to promising avenues for advanced optimal control.
Authors: Erell Gachon, Elsa Cazelles, J\'er\'emie Bigot
Abstract: This paper is focused on statistical learning from data that come as probability measures. In this setting, popular approaches consist in embedding such data into a Hilbert space with either Linearized Optimal Transport or Kernel Mean Embedding. However, the cost of computing such embeddings prohibits their direct use in large-scale settings. We study two methods based on measure quantization for approximating input probability measures with discrete measures of small-support size. The first one is based on optimal quantization of each input measure, while the second one relies on mean-measure quantization. We study the consistency of such approximations, and its implication for scalable embeddings of probability measures into a Hilbert space at a low computational cost. We finally illustrate our findings with various numerical experiments.