Authors: Delower Hossain, Ehsan Saghapour, Kevin Song, Jake Y. Chen
Abstract: Antibody-facilitated immune responses are central to the body's defense against pathogens, viruses, and other foreign invaders. The ability of antibodies to specifically bind and neutralize antigens is vital for maintaining immunity. Over the past few decades, bioengineering advancements have significantly accelerated therapeutic antibody development. These antibody-derived drugs have shown remarkable efficacy, particularly in treating cancer, SARS-CoV-2, autoimmune disorders, and infectious diseases. Traditionally, experimental methods for affinity measurement have been time-consuming and expensive. With the advent of artificial intelligence, in silico medicine has been revolutionized; recent developments in machine learning, particularly the use of large language models (LLMs) for representing antibodies, have opened up new avenues for AI-based design and improved affinity prediction. Herein, we present an advanced antibody-antigen binding affinity prediction model (LlamaAffinity), leveraging an open-source Llama 3 backbone and antibody sequence data sourced from the Observed Antibody Space (OAS) database. The proposed approach shows significant improvement over existing state-of-the-art (SOTA) methods (AntiFormer, AntiBERTa, AntiBERTy) across multiple evaluation metrics. Specifically, the model achieved an accuracy of 0.9640, an F1-score of 0.9643, a precision of 0.9702, a recall of 0.9586, and an AUC-ROC of 0.9936. Moreover, this strategy unveiled higher computational efficiency, with a five-fold average cumulative training time of only 0.46 hours, significantly lower than in previous studies.
Authors: Jiaxiang Chen, Mingxi Zou, Zhuo Wang, Qifan Wang, Dongning Sun, Chi Zhang, Zenglin Xu
Abstract: Financial decision-making presents unique challenges for language models, demanding temporal reasoning, adaptive risk assessment, and responsiveness to dynamic events. While large language models (LLMs) show strong general reasoning capabilities, they often fail to capture behavioral patterns central to human financial decisions-such as expert reliance under information asymmetry, loss-averse sensitivity, and feedback-driven temporal adjustment. We propose FinHEAR, a multi-agent framework for Human Expertise and Adaptive Risk-aware reasoning. FinHEAR orchestrates specialized LLM-based agents to analyze historical trends, interpret current events, and retrieve expert-informed precedents within an event-centric pipeline. Grounded in behavioral economics, it incorporates expert-guided retrieval, confidence-adjusted position sizing, and outcome-based refinement to enhance interpretability and robustness. Empirical results on curated financial datasets show that FinHEAR consistently outperforms strong baselines across trend prediction and trading tasks, achieving higher accuracy and better risk-adjusted returns.
Authors: Xinyuan Wang, Liang Wu, Yanjie Fu
Abstract: Optimizing the presentation of search and recommendation results is crucial to enhancing user experience and engagement. Whole Page Optimization (WPO) plays a pivotal role in this process, as it directly influences how information is surfaced to users. While Pre-trained Large Language Models (LLMs) have demonstrated remarkable capabilities in generating coherent and contextually relevant content, fine-tuning these models for complex tasks like WPO presents challenges. Specifically, the need for extensive human-annotated data to mitigate issues such as hallucinations and model instability can be prohibitively expensive, especially in large-scale systems that interact with millions of items daily. In this work, we address the challenge of fine-tuning LLMs for WPO by using user feedback as the supervision. Unlike manually labeled datasets, user feedback is inherently noisy and less precise. To overcome this, we propose a reward-based fine-tuning approach, PageLLM, which employs a mixed-grained reward mechanism that combines page-level and item-level rewards. The page-level reward evaluates the overall quality and coherence, while the item-level reward focuses on the accuracy and relevance of key recommendations. This dual-reward structure ensures that both the holistic presentation and the critical individual components are optimized. We validate PageLLM on both public and industrial datasets. PageLLM outperforms baselines and achieves a 0.44\% GMV increase in an online A/B test with over 10 million users, demonstrating its real-world impact.
Authors: Xinyuan Wang, Haoyue Bai, Nanxu Gong, Wangyang Ying, Sixun Dong, Xiquan Cui, Yanjie Fu
Abstract: Feature transformation enhances data representation by deriving new features from the original data. Generative AI offers potential for this task, but faces challenges in stable generation (consistent outputs) and valid generation (error-free sequences). Existing methods--traditional MLs' low validity and LLMs' instability--fail to resolve both. We find that LLMs ensure valid syntax, while ML's gradient-steered search stabilizes performance. To bridge this gap, we propose a teaming framework combining LLMs' symbolic generation with ML's gradient optimization. This framework includes four steps: (1) golden examples generation, aiming to prepare high-quality samples with the ground knowledge of the teacher LLM; (2) feature transformation sequence embedding and search, intending to uncover potentially superior embeddings within the latent space; (3) student LLM feature transformation, aiming to distill knowledge from the teacher LLM; (4) LLM-ML decoder teaming, dedicating to combine ML and the student LLM probabilities for valid and stable generation. The experiments on various datasets show that the teaming policy can achieve 5\% improvement in downstream performance while reducing nearly half of the error cases. The results also demonstrate the efficiency and robustness of the teaming policy. Additionally, we also have exciting findings on LLMs' capacity to understand the original data.
Authors: Sophie Jaffard (LJAD), Giulia Mezzadri (LJAD, CNRS), Patricia Reynaud-Bouret (LJAD, CNRS), Etienne Tanr\'e (LJAD, CRISAM)
Abstract: In cognition, response times and choices in decision-making tasks are commonly modeled using Drift Diffusion Models (DDMs), which describe the accumulation of evidence for a decision as a stochastic process, specifically a Brownian motion, with the drift rate reflecting the strength of the evidence. In the same vein, the Poisson counter model describes the accumulation of evidence as discrete events whose counts over time are modeled as Poisson processes, and has a spiking neurons interpretation as these processes are used to model neuronal activities. However, these models lack a learning mechanism and are limited to tasks where participants have prior knowledge of the categories. To bridge the gap between cognitive and biological models, we propose a biologically plausible Spiking Neural Network (SNN) model for decision-making that incorporates a learning mechanism and whose neurons activities are modeled by a multivariate Hawkes process. First, we show a coupling result between the DDM and the Poisson counter model, establishing that these two models provide similar categorizations and reaction times and that the DDM can be approximated by spiking Poisson neurons. To go further, we show that a particular DDM with correlated noise can be derived from a Hawkes network of spiking neurons governed by a local learning rule. In addition, we designed an online categorization task to evaluate the model predictions. This work provides a significant step toward integrating biologically relevant neural mechanisms into cognitive models, fostering a deeper understanding of the relationship between neural activity and behavior.
Authors: Arthur Oghlukyan, Nuria Gomez Blas
Abstract: This paper presents a comprehensive analysis of an enhanced asynchronous AdaBoost framework for federated learning (FL), focusing on its application across five distinct domains: computer vision on edge devices, blockchain-based model transparency, on-device mobile personalization, IoT anomaly detection, and federated healthcare diagnostics. The proposed algorithm incorporates adaptive communication scheduling and delayed weight compensation to reduce synchronization frequency and communication overhead while preserving or improving model accuracy. We examine how these innovations improve communication efficiency, scalability, convergence, and robustness in each domain. Comparative metrics including training time, communication overhead, convergence iterations, and classification accuracy are evaluated using data and estimates derived from Oghlukyan's enhanced AdaBoost framework. Empirical results show, for example, training time reductions on the order of 20-35% and communication overhead reductions of 30-40% compared to baseline AdaBoost, with convergence achieved in significantly fewer boosting rounds. Tables and charts summarize these improvements by domain. Mathematical formulations of the adaptive scheduling rule and error-driven synchronization thresholds are provided. Overall, the enhanced AdaBoost exhibits markedly improved efficiency and robustness across diverse FL scenarios, suggesting broad applicability of the approach.
Authors: Kenric Nelson, Igor Oliveira, Amenah Al-Najafi, Fode Zhang, Hon Keung Tony Ng
Abstract: We introduce an optimization framework for variational inference based on the coupled free energy, extending variational inference techniques to account for the curved geometry of the coupled exponential family. This family includes important heavy-tailed distributions such as the generalized Pareto and the Student's t. By leveraging the coupled free energy, which is equal to the coupled evidence lower bound (ELBO) of the inverted probabilities, we improve the accuracy and robustness of the learned model. The coupled generalization of Fisher Information metric and the affine connection. The method is applied to the design of a coupled variational autoencoder (CVAE). By using the coupling for both the distributions and cost functions, the reconstruction metric is derived to still be the mean-square average loss with modified constants. The novelty comes from sampling the heavy-tailed latent distribution with its associated coupled probability, which has faster decaying tails. The result is the ability to train a model with high penalties in the tails, while assuring that the training samples have a reduced number of outliers. The Wasserstein-2 or Fr\'echet Inception Distance of the reconstructed CelebA images shows the CVAE has a 3\% improvement over the VAE after 5 epochs of training.
Authors: Wentao Chen, Jiace Zhu, Qi Fan, Yehan Ma, An Zou
Abstract: Large Language Models (LLMs) have demonstrated strong capabilities in general-purpose code generation. However, generating the code which is deeply hardware-specific, architecture-aware, and performance-critical, especially for massively parallel GPUs, remains a complex challenge. In this work, we explore the use of LLMs for the automated generation and optimization of CUDA programs, with the goal of producing high-performance GPU kernels that fully exploit the underlying hardware. To address this challenge, we propose a novel framework called \textbf{Feature Search and Reinforcement (FSR)}. FSR jointly optimizes compilation and functional correctness, as well as the runtime performance, which are validated through extensive and diverse test cases, and measured by actual kernel execution latency on the target GPU, respectively. This approach enables LLMs not only to generate syntactically and semantically correct CUDA code but also to iteratively refine it for efficiency, tailored to the characteristics of the GPU architecture. We evaluate FSR on representative CUDA kernels, covering AI workloads and computational intensive algorithms. Our results show that LLMs augmented with FSR consistently guarantee correctness rates. Meanwhile, the automatically generated kernels can outperform general human-written code by a factor of up to 179$\times$ in execution speeds. These findings highlight the potential of combining LLMs with performance reinforcement to automate GPU programming for hardware-specific, architecture-sensitive, and performance-critical applications.
Authors: Bingjie Zhang, Hongkang Li, Changlong Shi, Guowei Rong, He Zhao, Dongsheng Wang, Dandan Guo, Meng Wang
Abstract: Multi-task learning (MTL) concurrently trains a model on diverse task datasets to exploit common features, thereby improving overall performance across the tasks. Recent studies have dedicated efforts to merging multiple independent model parameters into a unified model for MTL, thus circumventing the need for training data and expanding the scope of applicable scenarios of MTL. However, current approaches to model merging predominantly concentrate on enhancing performance within in-domain (ID) datasets, often overlooking their efficacy on out-of-domain (OOD) datasets. In this work, we proposed LwPTV (Layer-wise Pruning Task Vector) by building a saliency score, measuring the redundancy of parameters in task vectors. Designed in this way ours can achieve mask vector for each task and thus perform layer-wise pruning on the task vectors, only keeping the pre-trained model parameters at the corresponding layer in merged model. Owing to its flexibility, our method can be seamlessly integrated with most of existing model merging methods to improve their performance on OOD tasks. Extensive experiments demonstrate that the application of our method results in substantial enhancements in OOD performance while preserving the ability on ID tasks.
Authors: Chaoyang Zhou, Shunyu Liu, Zengmao Wang, Di Wang, Rong-Cheng Tu, Bo Du, Dacheng Tao
Abstract: Reward models are critical for improving large language models (LLMs), particularly in reinforcement learning from human feedback (RLHF) or inference-time verification. Current reward modeling typically relies on scores of overall responses to learn the outcome rewards for the responses. However, since the response-level scores are coarse-grained supervision signals, the reward model struggles to identify the specific components within a response trajectory that truly correlate with the scores, leading to poor generalization on unseen responses. In this paper, we propose to leverage generation probabilities to establish reward consistency between processes in the response trajectory, which allows the response-level supervisory signal to propagate across processes, thereby providing additional fine-grained signals for reward learning. Building on analysis under the Bayesian framework, we develop an intra-trajectory consistency regularization to enforce that adjacent processes with higher next-token generation probability maintain more consistent rewards. We apply the proposed regularization to the advanced outcome reward model, improving its performance on RewardBench. Besides, we show that the reward model trained with the proposed regularization induces better DPO-aligned policies and achieves better best-of-N (BON) inference-time verification results. Our code is provided in https://github.com/chaoyang101/ICRM.
Authors: Joshua Barron, Devin White
Abstract: The relationship between memorization and generalization in large language models (LLMs) remains an open area of research, with growing evidence that the two are deeply intertwined. In this work, we investigate this relationship by pre-training a series of capacity-limited Transformer models from scratch on two synthetic character-level tasks designed to separately probe generalization (via arithmetic extrapolation) and memorization (via factual recall). We observe a consistent trade-off: small models extrapolate to unseen arithmetic cases but fail to memorize facts, while larger models memorize but fail to extrapolate. An intermediate-capacity model exhibits a similar shift toward memorization. When trained on both tasks jointly, no model (regardless of size) succeeds at extrapolation. These findings suggest that pre-training may intrinsically favor one learning mode over the other. By isolating these dynamics in a controlled setting, our study offers insight into how model capacity shapes learning behavior and offers broader implications for the design and deployment of small language models.
Authors: M\'iriam Barrab\'es, Daniel Mas Montserrat, Kapal Dev, Alexander G. Ioannidis
Abstract: Feature shifts between data sources are present in many applications involving healthcare, biomedical, socioeconomic, financial, survey, and multi-sensor data, among others, where unharmonized heterogeneous data sources, noisy data measurements, or inconsistent processing and standardization pipelines can lead to erroneous features. Localizing shifted features is important to address the underlying cause of the shift and correct or filter the data to avoid degrading downstream analysis. While many techniques can detect distribution shifts, localizing the features originating them is still challenging, with current solutions being either inaccurate or not scalable to large and high-dimensional datasets. In this work, we introduce the Feature Shift Localization Network (FSL-Net), a neural network that can localize feature shifts in large and high-dimensional datasets in a fast and accurate manner. The network, trained with a large number of datasets, learns to extract the statistical properties of the datasets and can localize feature shifts from previously unseen datasets and shifts without the need for re-training. The code and ready-to-use trained model are available at https://github.com/AI-sandbox/FSL-Net.
Authors: Jung Hyun Lee, Seungjae Shin, Vinnam Kim, Jaeseong You, An Chen
Abstract: As the rapid scaling of large language models (LLMs) poses significant challenges for deployment on resource-constrained devices, there is growing interest in extremely low-bit quantization, such as 2-bit. Although prior works have shown that 2-bit large models are pareto-optimal over their 4-bit smaller counterparts in both accuracy and latency, these advancements have been limited to pre-trained LLMs and have not yet been extended to instruction-tuned models. To bridge this gap, we propose Unified Progressive Quantization (UPQ)$-$a novel progressive quantization framework (FP16$\rightarrow$INT4$\rightarrow$INT2) that unifies block-wise post-training quantization (PTQ) with distillation-based quantization-aware training (Distill-QAT) for INT2 instruction-tuned LLM quantization. UPQ first quantizes FP16 instruction-tuned models to INT4 using block-wise PTQ to significantly reduce the quantization error introduced by subsequent INT2 quantization. Next, UPQ applies Distill-QAT to enable INT2 instruction-tuned LLMs to generate responses consistent with their original FP16 counterparts by minimizing the generalized Jensen-Shannon divergence (JSD) between the two. To the best of our knowledge, we are the first to demonstrate that UPQ can quantize open-source instruction-tuned LLMs to INT2 without relying on proprietary post-training data, while achieving state-of-the-art performances on MMLU and IFEval$-$two of the most representative benchmarks for evaluating instruction-tuned LLMs.
Authors: Javier Lopez-Piqueres, Pranav Deshpande, Archan Ray, Mattia J. Villani, Marco Pistoia, Niraj Kumar
Abstract: We present MetaTT, a unified Tensor Train (TT) adapter framework for global low-rank fine-tuning of pre-trained transformers. Unlike LoRA, which fine-tunes each weight matrix independently, MetaTT uses a single shared TT to factorize all transformer sub-modules -- query, key, value, projection, and feed-forward layers -- by indexing the structural axes like layer and matrix type, and optionally heads and tasks. For a given rank, while LoRA adds parameters proportional to the product across modes, MetaTT only adds parameters proportional to the sum across modes leading to a significantly compressed final adapter. Our benchmarks compare MetaTT with LoRA along with recent state-of-the-art matrix and tensor decomposition based fine-tuning schemes. We observe that when tested on standard language modeling benchmarks, MetaTT leads to the most reduction in the parameters while maintaining similar accuracy to LoRA and even outperforming other tensor-based methods. Unlike CP or other rank-factorizations, the TT ansatz benefits from mature optimization routines -- e.g., DMRG-style rank adaptive minimization in addition to Adam, which we find simplifies training. Because new modes can be appended cheaply, MetaTT naturally extends to shared adapters across many tasks without redesigning the core tensor.
Authors: Yuwei Zhang, Kumar Ayush, Siyuan Qiao, A. Ali Heydari, Girish Narayanswamy, Maxwell A. Xu, Ahmed A. Metwally, Shawn Xu, Jake Garrison, Xuhai Xu, Tim Althoff, Yun Liu, Pushmeet Kohli, Jiening Zhan, Mark Malhotra, Shwetak Patel, Cecilia Mascolo, Xin Liu, Daniel McDuff, Yuzhe Yang
Abstract: We present SensorLM, a family of sensor-language foundation models that enable wearable sensor data understanding with natural language. Despite its pervasive nature, aligning and interpreting sensor data with language remains challenging due to the lack of paired, richly annotated sensor-text descriptions in uncurated, real-world wearable data. We introduce a hierarchical caption generation pipeline designed to capture statistical, structural, and semantic information from sensor data. This approach enabled the curation of the largest sensor-language dataset to date, comprising over 59.7 million hours of data from more than 103,000 people. Furthermore, SensorLM extends prominent multimodal pretraining architectures (e.g., CLIP, CoCa) and recovers them as specific variants within a generic architecture. Extensive experiments on real-world tasks in human activity analysis and healthcare verify the superior performance of SensorLM over state-of-the-art in zero-shot recognition, few-shot learning, and cross-modal retrieval. SensorLM also demonstrates intriguing capabilities including scaling behaviors, label efficiency, sensor captioning, and zero-shot generalization to unseen tasks.
Authors: Jingying Ma, Feng Wu, Qika Lin, Yucheng Xing, Chenyu Liu, Ziyu Jia, Mengling Feng
Abstract: Electroencephalography (EEG) provides real-time insights into brain activity and is widely used in neuroscience. However, variations in channel configurations, sequence lengths, and task objectives limit the transferability of traditional task-specific models. Although recent EEG foundation models (EFMs) aim to learn generalizable representations, they struggle with limited heterogeneous representation capacity and inefficiency in capturing multi-scale brain dependencies. To address these challenges, we propose CodeBrain, an efficient EFM structurally aligned with brain organization, trained in two stages. (1) We introduce a TFDual-Tokenizer that independently tokenizes heterogeneous temporal and frequency components, enabling a quadratic expansion of the discrete representation space. This also offers a degree of interpretability through cross-domain token analysis. (2) We propose the EEGSSM, which combines a structured global convolution architecture and a sliding window attention mechanism to jointly model sparse long-range and local dependencies. Unlike fully connected Transformer models, EEGSSM better reflects the brain's small-world topology and efficiently captures EEG's inherent multi-scale structure. EEGSSM is trained with a masked self-supervised learning objective to predict token indices obtained in TFDual-Tokenizer. Comprehensive experiments on 10 public EEG datasets demonstrate the generalizability of CodeBrain with linear probing. By offering biologically informed and interpretable EEG modeling, CodeBrain lays the foundation for future neuroscience research. Both code and pretraining weights will be released in the future version.
Authors: Jialin Chen, Ziyu Zhao, Gaukhar Nurbek, Aosong Feng, Ali Maatouk, Leandros Tassiulas, Yifeng Gao, Rex Ying
Abstract: The ubiquity of dynamic data in domains such as weather, healthcare, and energy underscores a growing need for effective interpretation and retrieval of time-series data. These data are inherently tied to domain-specific contexts, such as clinical notes or weather narratives, making cross-modal retrieval essential not only for downstream tasks but also for developing robust time-series foundation models by retrieval-augmented generation (RAG). Despite the increasing demand, time-series retrieval remains largely underexplored. Existing methods often lack semantic grounding, struggle to align heterogeneous modalities, and have limited capacity for handling multi-channel signals. To address this gap, we propose TRACE, a generic multimodal retriever that grounds time-series embeddings in aligned textual context. TRACE enables fine-grained channel-level alignment and employs hard negative mining to facilitate semantically meaningful retrieval. It supports flexible cross-modal retrieval modes, including Text-to-Timeseries and Timeseries-to-Text, effectively linking linguistic descriptions with complex temporal patterns. By retrieving semantically relevant pairs, TRACE enriches downstream models with informative context, leading to improved predictive accuracy and interpretability. Beyond a static retrieval engine, TRACE also serves as a powerful standalone encoder, with lightweight task-specific tuning that refines context-aware representations while maintaining strong cross-modal alignment. These representations achieve state-of-the-art performance on downstream forecasting and classification tasks. Extensive experiments across multiple domains highlight its dual utility, as both an effective encoder for downstream applications and a general-purpose retriever to enhance time-series models.
Authors: Daniel Jenson, Jhonathan Navott, Piotr Grynfelder, 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. While early architectures were developed primarily as a scalable alternative to Gaussian Processes (GPs), modern NPs tackle far more complex and data hungry applications spanning geology, epidemiology, climate, and robotics. These applications have placed increasing pressure on the scalability of these models, with many architectures compromising accuracy for scalability. In this paper, we demonstrate that this tradeoff is often unnecessary, particularly when modeling fully or partially translation invariant processes. We propose a versatile new architecture, the Biased Scan Attention Transformer Neural Process (BSA-TNP), which introduces Kernel Regression Blocks (KRBlocks), group-invariant attention biases, and memory-efficient Biased Scan Attention (BSA). BSA-TNP is able to: (1) match or exceed the accuracy of the best models while often training in a fraction of the time, (2) exhibit translation invariance, enabling learning at multiple resolutions simultaneously, (3) transparently model processes that evolve in both space and time, (4) support high dimensional fixed effects, and (5) scale gracefully -- running inference with over 1M test points with 100K context points in under a minute on a single 24GB GPU.
Authors: Samuel Holt, Max Ruiz Luyten, Thomas Pouplin, Mihaela van der Schaar
Abstract: Large Language Models (LLMs) are increasingly capable but often require significant guidance or extensive interaction history to perform effectively in complex, interactive environments. Existing methods may struggle with adapting to new information or efficiently utilizing past experiences for multi-step reasoning without fine-tuning. We introduce a novel LLM agent framework that enhances planning capabilities through in-context learning, facilitated by atomic fact augmentation and a recursive lookahead search. Our agent learns to extract task-critical ``atomic facts'' from its interaction trajectories. These facts dynamically augment the prompts provided to LLM-based components responsible for action proposal, latent world model simulation, and state-value estimation. Planning is performed via a depth-limited lookahead search, where the LLM simulates potential trajectories and evaluates their outcomes, guided by the accumulated facts and interaction history. This approach allows the agent to improve its understanding and decision-making online, leveraging its experience to refine its behavior without weight updates. We provide a theoretical motivation linking performance to the quality of fact-based abstraction and LLM simulation accuracy. Empirically, our agent demonstrates improved performance and adaptability on challenging interactive tasks, achieving more optimal behavior as it accumulates experience, showcased in tasks such as TextFrozenLake and ALFWorld.
Authors: Pranav Guruprasad, Yangyue Wang, Harshvardhan Sikka
Abstract: Recent innovations in multimodal action models represent a promising direction for developing general-purpose agentic systems, combining visual understanding, language comprehension, and action generation. We introduce MultiNet - a novel, fully open-source benchmark and surrounding software ecosystem designed to rigorously evaluate and adapt models across vision, language, and action domains. We establish standardized evaluation protocols for assessing vision-language models (VLMs) and vision-language-action models (VLAs), and provide open source software to download relevant data, models, and evaluations. Additionally, we provide a composite dataset with over 1.3 trillion tokens of image captioning, visual question answering, commonsense reasoning, robotic control, digital game-play, simulated locomotion/manipulation, and many more tasks. The MultiNet benchmark, framework, toolkit, and evaluation harness have been used in downstream research on the limitations of VLA generalization.
Authors: Michael Cooper, Rohan Wadhawan, John Michael Giorgi, Chenhao Tan, Davis Liang
Abstract: Decision-makers often possess insufficient information to render a confident decision. In these cases, the decision-maker can often undertake actions to acquire the necessary information about the problem at hand, e.g., by consulting knowledgeable authorities or by conducting experiments. Importantly, different levers of information acquisition come with different costs, posing the challenge of selecting the actions that are both informative and cost-effective. In this work, we propose CuriosiTree, a heuristic-based, test-time policy for zero-shot information acquisition in large language models (LLMs). CuriosiTree employs a greedy tree search to estimate the expected information gain of each action and strategically chooses actions based on a balance of anticipated information gain and associated cost. Empirical validation in a clinical diagnosis simulation shows that CuriosiTree enables cost-effective integration of heterogenous sources of information, and outperforms baseline action selection strategies in selecting action sequences that enable accurate diagnosis.
Authors: Chenheng Xu, Dan Wu, Yixin Zhu, Ying Nian Wu
Abstract: Multivariate long-term time series forecasting has been suffering from the challenge of capturing both temporal dependencies within variables and spatial correlations across variables simultaneously. Current approaches predominantly repurpose backbones from natural language processing or computer vision (e.g., Transformers), which fail to adequately address the unique properties of time series (e.g., periodicity). The research community lacks a dedicated backbone with temporal-specific inductive biases, instead relying on domain-agnostic backbones supplemented with auxiliary techniques (e.g., signal decomposition). We introduce FNF as the backbone and DBD as the architecture to provide excellent learning capabilities and optimal learning pathways for spatio-temporal modeling, respectively. Our theoretical analysis proves that FNF unifies local time-domain and global frequency-domain information processing within a single backbone that extends naturally to spatial modeling, while information bottleneck theory demonstrates that DBD provides superior gradient flow and representation capacity compared to existing unified or sequential architectures. Our empirical evaluation across 11 public benchmark datasets spanning five domains (energy, meteorology, transportation, environment, and nature) confirms state-of-the-art performance with consistent hyperparameter settings. Notably, our approach achieves these results without any auxiliary techniques, suggesting that properly designed neural architectures can capture the inherent properties of time series, potentially transforming time series modeling in scientific and industrial applications.
Authors: Mingkang Wu, Devin White, Evelyn Rose, Vernon Lawhern, Nicholas R Waytowich, Yongcan Cao
Abstract: Reinforcement learning from human feeback (RLHF) has become a key factor in aligning model behavior with users' goals. However, while humans integrate multiple strategies when making decisions, current RLHF approaches often simplify this process by modeling human reasoning through isolated tasks such as classification or regression. In this paper, we propose a novel reinforcement learning (RL) method that mimics human decision-making by jointly considering multiple tasks. Specifically, we leverage human ratings in reward-free environments to infer a reward function, introducing learnable weights that balance the contributions of both classification and regression models. This design captures the inherent uncertainty in human decision-making and allows the model to adaptively emphasize different strategies. We conduct several experiments using synthetic human ratings to validate the effectiveness of the proposed approach. Results show that our method consistently outperforms existing rating-based RL methods, and in some cases, even surpasses traditional RL approaches.
Authors: Yilin Zhuang, Karthik Duraisamy
Abstract: Accurate probabilistic weather forecasting demands both high accuracy and efficient uncertainty quantification, challenges that overburden both ensemble numerical weather prediction (NWP) and recent machine-learning methods. We introduce LaDCast, the first global latent-diffusion framework for medium-range ensemble forecasting, which generates hourly ensemble forecasts entirely in a learned latent space. An autoencoder compresses high-dimensional ERA5 reanalysis fields into a compact representation, and a transformer-based diffusion model produces sequential latent updates with arbitrary hour initialization. The model incorporates Geometric Rotary Position Embedding (GeoRoPE) to account for the Earth's spherical geometry, a dual-stream attention mechanism for efficient conditioning, and sinusoidal temporal embeddings to capture seasonal patterns. LaDCast achieves deterministic and probabilistic skill close to that of the European Centre for Medium-Range Forecast IFS-ENS, without any explicit perturbations. Notably, LaDCast demonstrates superior performance in tracking rare extreme events such as cyclones, capturing their trajectories more accurately than established models. By operating in latent space, LaDCast reduces storage and compute by orders of magnitude, demonstrating a practical path toward forecasting at kilometer-scale resolution in real time. We open-source our code and models and provide the training and evaluation pipelines at: https://github.com/tonyzyl/ladcast.
Authors: Hariharan Ramesh, Jyotikrishna Dass
Abstract: Integrating Low-Rank Adaptation (LoRA) into federated learning offers a promising solution for parameter-efficient fine-tuning of Large Language Models (LLMs) without sharing local data. However, several methods designed for federated LoRA present significant challenges in balancing communication efficiency, model accuracy, and computational cost, particularly among heterogeneous clients. These methods either rely on simplistic averaging of local adapters, which introduces aggregation noise, require transmitting large stacked local adapters, leading to poor communication efficiency, or necessitate reconstructing memory-dense global weight-update matrix and performing computationally expensive decomposition to design client-specific low-rank adapters. In this work, we propose FLoRIST, a federated fine-tuning framework that achieves mathematically accurate aggregation without incurring high communication or computational overhead. Instead of constructing the full global weight-update matrix at the server, FLoRIST employs an efficient decomposition pipeline by performing singular value decomposition on stacked local adapters separately. This approach operates within a compact intermediate space to represent the accumulated information from local LoRAs. We introduce tunable singular value thresholding for server-side optimal rank selection to construct a pair of global low-rank adapters shared by all clients. Extensive empirical evaluations across multiple datasets and LLMs demonstrate that FLoRIST consistently strikes the best balance between superior communication efficiency and competitive performance in both homogeneous and heterogeneous setups.
Authors: Val Andrei Fajardo, David B. Emerson, Amandeep Singh, Veronica Chatrath, Marcelo Lotif, Ravi Theja, Alex Cheung, Izuki Matsuba
Abstract: Retrieval-augmented generation (RAG) systems have been shown to be effective in addressing many of the drawbacks of relying solely on the parametric memory of large language models. Recent work has demonstrated that RAG systems can be improved via fine-tuning of their retriever and generator models. In this work, we introduce FedRAG, a framework for fine-tuning RAG systems across centralized and federated architectures. FedRAG supports state-of-the-art fine-tuning methods, offering a simple and intuitive interface and a seamless conversion from centralized to federated training tasks. FedRAG is also deeply integrated with the modern RAG ecosystem, filling a critical gap in available tools.
Authors: Hao Hu, Xinqi Wang, Simon Shaolei Du
Abstract: We introduce a novel task of clustering trajectories from offline reinforcement learning (RL) datasets, where each cluster center represents the policy that generated its trajectories. By leveraging the connection between the KL-divergence of offline trajectory distributions and a mixture of policy-induced distributions, we formulate a natural clustering objective. To solve this, we propose Policy-Guided K-means (PG-Kmeans) and Centroid-Attracted Autoencoder (CAAE). PG-Kmeans iteratively trains behavior cloning (BC) policies and assigns trajectories based on policy generation probabilities, while CAAE resembles the VQ-VAE framework by guiding the latent representations of trajectories toward the vicinity of specific codebook entries to achieve clustering. Theoretically, we prove the finite-step convergence of PG-Kmeans and identify a key challenge in offline trajectory clustering: the inherent ambiguity of optimal solutions due to policy-induced conflicts, which can result in multiple equally valid but structurally distinct clusterings. Experimentally, we validate our methods on the widely used D4RL dataset and custom GridWorld environments. Our results show that both PG-Kmeans and CAAE effectively partition trajectories into meaningful clusters. They offer a promising framework for policy-based trajectory clustering, with broad applications in offline RL and beyond.
Authors: William Anderson, Seung Whan Chung, Youngsoo Choi
Abstract: Determining accurate numerical solutions of partial differential equations (PDEs) is an important task in many scientific disciplines. However, solvers can be computationally expensive, leading to the development of reduced-order models (ROMs). Recently, Latent Space Dynamics Identification (LaSDI) was proposed as a data-driven, non-intrusive ROM framework. LaSDI compresses the training data using an autoencoder and learns a system of user-chosen ordinary differential equations (ODEs), which govern the latent space dynamics. This allows for rapid predictions by interpolating and evolving the low-dimensional ODEs in the latent space. While LaSDI has produced effective ROMs for numerous problems, the autoencoder can have difficulty accurately reconstructing training data while also satisfying the imposed dynamics in the latent space, particularly in complex or high-frequency regimes. To address this, we propose multi-stage Latent Space Dynamics Identification (mLaSDI). With mLaSDI, several autoencoders are trained sequentially in stages, where each autoencoder learns to correct the error of the previous stages. We find that applying mLaSDI with small autoencoders results in lower prediction and reconstruction errors, while also reducing training time compared to LaSDI.
Authors: Greyson Brothers
Abstract: We investigate the design of pooling methods used to summarize the outputs of transformer embedding models, primarily motivated by reinforcement learning and vision applications. This work considers problems where a subset of the input vectors contains requisite information for a downstream task (signal) while the rest are distractors (noise). By framing pooling as vector quantization with the goal of minimizing signal loss, we demonstrate that the standard methods used to aggregate transformer outputs, AvgPool, MaxPool, and ClsToken, are vulnerable to performance collapse as the signal-to-noise ratio (SNR) of inputs fluctuates. We then show that an attention-based adaptive pooling method can approximate the signal-optimal vector quantizer within derived error bounds for any SNR. Our theoretical results are first validated by supervised experiments on a synthetic dataset designed to isolate the SNR problem, then generalized to standard relational reasoning, multi-agent reinforcement learning, and vision benchmarks with noisy observations, where transformers with adaptive pooling display superior robustness across tasks.
Authors: Jie Ren, Yue Xing, Yingqian Cui, Charu C. Aggarwal, Hui Liu
Abstract: Large language model (LLM) unlearning has become a critical topic in machine learning, aiming to eliminate the influence of specific training data or knowledge without retraining the model from scratch. A variety of techniques have been proposed, including Gradient Ascent, model editing, and re-steering hidden representations. While existing surveys often organize these methods by their technical characteristics, such classifications tend to overlook a more fundamental dimension: the underlying intention of unlearning--whether it seeks to truly remove internal knowledge or merely suppress its behavioral effects. In this SoK paper, we propose a new taxonomy based on this intention-oriented perspective. Building on this taxonomy, we make three key contributions. First, we revisit recent findings suggesting that many removal methods may functionally behave like suppression, and explore whether true removal is necessary or achievable. Second, we survey existing evaluation strategies, identify limitations in current metrics and benchmarks, and suggest directions for developing more reliable and intention-aligned evaluations. Third, we highlight practical challenges--such as scalability and support for sequential unlearning--that currently hinder the broader deployment of unlearning methods. In summary, this work offers a comprehensive framework for understanding and advancing unlearning in generative AI, aiming to support future research and guide policy decisions around data removal and privacy.
Authors: Karl L\"owenmark, Daniel Str\"ombergsson, Chang Liu, Marcus Liwicki, Fredrik Sandin
Abstract: Condition monitoring (CM) plays a crucial role in ensuring reliability and efficiency in the process industry. Although computerised maintenance systems effectively detect and classify faults, tasks like fault severity estimation, and maintenance decisions still largely depend on human expert analysis. The analysis and decision making automatically performed by current systems typically exhibit considerable uncertainty and high false alarm rates, leading to increased workload and reduced efficiency. This work integrates large language model (LLM)-based reasoning agents with CM workflows to address analyst and industry needs, namely reducing false alarms, enhancing fault severity estimation, improving decision support, and offering explainable interfaces. We propose MindRAG, a modular framework combining multimodal retrieval-augmented generation (RAG) with novel vector store structures designed specifically for CM data. The framework leverages existing annotations and maintenance work orders as surrogates for labels in a supervised learning protocol, addressing the common challenge of training predictive models on unlabelled and noisy real-world datasets. The primary contributions include: (1) an approach for structuring industry CM data into a semi-structured multimodal vector store compatible with LLM-driven workflows; (2) developing multimodal RAG techniques tailored for CM data; (3) developing practical reasoning agents capable of addressing real-world CM queries; and (4) presenting an experimental framework for integrating and evaluating such agents in realistic industrial scenarios. Preliminary results, evaluated with the help of an experienced analyst, indicate that MindRAG provide meaningful decision support for more efficient management of alarms, thereby improving the interpretability of CM systems.
Authors: Vaidotas Simkus, Michael U. Gutmann
Abstract: We introduce conditional flow matching for imputation (CFMI), a new general-purpose method to impute missing data. The method combines continuous normalising flows, flow-matching, and shared conditional modelling to deal with intractabilities of traditional multiple imputation. Our comparison with nine classical and state-of-the-art imputation methods on 24 small to moderate-dimensional tabular data sets shows that CFMI matches or outperforms both traditional and modern techniques across a wide range of metrics. Applying the method to zero-shot imputation of time-series data, we find that it matches the accuracy of a related diffusion-based method while outperforming it in terms of computational efficiency. Overall, CFMI performs at least as well as traditional methods on lower-dimensional data while remaining scalable to high-dimensional settings, matching or exceeding the performance of other deep learning-based approaches, making it a go-to imputation method for a wide range of data types and dimensionalities.
Authors: Rodrigo Carrasco-Davis, Sebastian Lee, Claudia Clopath, Will Dabney
Abstract: Prioritized experience replay, which improves sample efficiency by selecting relevant transitions to update parameter estimates, is a crucial component of contemporary value-based deep reinforcement learning models. Typically, transitions are prioritized based on their temporal difference error. However, this approach is prone to favoring noisy transitions, even when the value estimation closely approximates the target mean. This phenomenon resembles the noisy TV problem postulated in the exploration literature, in which exploration-guided agents get stuck by mistaking noise for novelty. To mitigate the disruptive effects of noise in value estimation, we propose using epistemic uncertainty estimation to guide the prioritization of transitions from the replay buffer. Epistemic uncertainty quantifies the uncertainty that can be reduced by learning, hence reducing transitions sampled from the buffer generated by unpredictable random processes. We first illustrate the benefits of epistemic uncertainty prioritized replay in two tabular toy models: a simple multi-arm bandit task, and a noisy gridworld. Subsequently, we evaluate our prioritization scheme on the Atari suite, outperforming quantile regression deep Q-learning benchmarks; thus forging a path for the use of uncertainty prioritized replay in reinforcement learning agents.
Authors: Samuel Holt, Max Ruiz Luyten, Antonin Berthon, Mihaela van der Schaar
Abstract: Constructing robust simulators is essential for asking "what if?" questions and guiding policy in critical domains like healthcare and logistics. However, existing methods often struggle, either failing to generalize beyond historical data or, when using Large Language Models (LLMs), suffering from inaccuracies and poor empirical alignment. We introduce G-Sim, a hybrid framework that automates simulator construction by synergizing LLM-driven structural design with rigorous empirical calibration. G-Sim employs an LLM in an iterative loop to propose and refine a simulator's core components and causal relationships, guided by domain knowledge. This structure is then grounded in reality by estimating its parameters using flexible calibration techniques. Specifically, G-Sim can leverage methods that are both likelihood-free and gradient-free with respect to the simulator, such as gradient-free optimization for direct parameter estimation or simulation-based inference for obtaining a posterior distribution over parameters. This allows it to handle non-differentiable and stochastic simulators. By integrating domain priors with empirical evidence, G-Sim produces reliable, causally-informed simulators, mitigating data-inefficiency and enabling robust system-level interventions for complex decision-making.
Authors: Lorenzo Steccanella, Joshua B. Evans, \"Ozg\"ur \c{S}im\c{s}ek, Anders Jonsson
Abstract: This paper presents a state representation framework for Markov decision processes (MDPs) that can be learned solely from state trajectories, requiring neither reward signals nor the actions executed by the agent. We propose learning the minimum action distance (MAD), defined as the minimum number of actions required to transition between states, as a fundamental metric that captures the underlying structure of an environment. MAD naturally enables critical downstream tasks such as goal-conditioned reinforcement learning and reward shaping by providing a dense, geometrically meaningful measure of progress. Our self-supervised learning approach constructs an embedding space where the distances between embedded state pairs correspond to their MAD, accommodating both symmetric and asymmetric approximations. We evaluate the framework on a comprehensive suite of environments with known MAD values, encompassing both deterministic and stochastic dynamics, as well as discrete and continuous state spaces, and environments with noisy observations. Empirical results demonstrate that the proposed approach not only efficiently learns accurate MAD representations across these diverse settings but also significantly outperforms existing state representation methods in terms of representation quality.
Authors: Ziyi Chen, Yiyang Liu, Mattia Prosperi, Krishna Vaddiparti, Robert L Cook, Jiang Bian, Yi Guo, Yonghui Wu
Abstract: Objective: To characterize stigma dimensions, social, and related behavioral circumstances in people living with HIV (PLWHs) seeking care, using natural language processing methods applied to a large collection of electronic health record (EHR) clinical notes from a large integrated health system in the southeast United States. Methods: We identified 9,140 cohort of PLWHs from the UF Health IDR and performed topic modeling analysis using Latent Dirichlet Allocation (LDA) to uncover stigma dimensions, social, and related behavioral circumstances. Domain experts created a seed list of HIV-related stigma keywords, then applied a snowball strategy to iteratively review notes for additional terms until saturation was reached. To identify more target topics, we tested three keyword-based filtering strategies. Domain experts manually reviewed the detected topics using the prevalent terms and key discussion topics. Word frequency analysis was used to highlight the prevalent terms associated with each topic. In addition, we conducted topic variation analysis among subgroups to examine differences across age and sex-specific demographics. Results and Conclusion: Topic modeling on sentences containing at least one keyword uncovered a wide range of topic themes associated with HIV-related stigma, social, and related behaviors circumstances, including "Mental Health Concern and Stigma", "Social Support and Engagement", "Limited Healthcare Access and Severe Illness", "Treatment Refusal and Isolation" and so on. Topic variation analysis across age subgroups revealed differences. Extracting and understanding the HIV-related stigma dimensions, social, and related behavioral circumstances from EHR clinical notes enables scalable, time-efficient assessment, overcoming the limitations of traditional questionnaires and improving patient outcomes.
Authors: Mohammadsajad Abavisani, Kseniya Solovyeva, David Danks, Vince Calhoun, Sergey Plis
Abstract: Learning graphical causal structures from time series data presents significant challenges, especially when the measurement frequency does not match the causal timescale of the system. This often leads to a set of equally possible underlying causal graphs due to information loss from sub-sampling (i.e., not observing all possible states of the system throughout time). Our research addresses this challenge by incorporating the effects of sub-sampling in the derivation of causal graphs, resulting in more accurate and intuitive outcomes. We use a constraint optimization approach, specifically answer set programming (ASP), to find the optimal set of answers. ASP not only identifies the most probable underlying graph, but also provides an equivalence class of possible graphs for expert selection. In addition, using ASP allows us to leverage graph theory to further prune the set of possible solutions, yielding a smaller, more accurate answer set significantly faster than traditional approaches. We validate our approach on both simulated data and empirical structural brain connectivity, and demonstrate its superiority over established methods in these experiments. We further show how our method can be used as a meta-approach on top of established methods to obtain, on average, 12% improvement in F1 score. In addition, we achieved state of the art results in terms of precision and recall of reconstructing causal graph from sub-sampled time series data. Finally, our method shows robustness to varying degrees of sub-sampling on realistic simulations, whereas other methods perform worse for higher rates of sub-sampling.
Authors: Yeonju Ro, Zhenyu Zhang, Souvik Kundu, Zhangyang Wang, Aditya Akella
Abstract: Large language models (LLMs) excel at capturing global token dependencies via self-attention but face prohibitive compute and memory costs on lengthy inputs. While sub-quadratic methods (e.g., linear attention) can reduce these costs, they often degrade accuracy due to overemphasizing recent tokens. In this work, we first propose dual-state linear attention (DSLA), a novel design that maintains two specialized hidden states-one for preserving historical context and one for tracking recency-thereby mitigating the short-range bias typical of linear-attention architectures. To further balance efficiency and accuracy under dynamic workload conditions, we introduce DSLA-Serve, an online adaptive distillation framework that progressively replaces Transformer layers with DSLA layers at inference time, guided by a sensitivity-based layer ordering. DSLA-Serve uses a chained fine-tuning strategy to ensure that each newly converted DSLA layer remains consistent with previously replaced layers, preserving the overall quality. Extensive evaluations on commonsense reasoning, long-context QA, and text summarization demonstrate that DSLA-Serve yields 2.3x faster inference than Llama2-7B and 3.0x faster than the hybrid Zamba-7B, while retaining comparable performance across downstream tasks. Our ablation studies show that DSLA's dual states capture both global and local dependencies, addressing the historical-token underrepresentation seen in prior linear attentions. Codes are available at https://github.com/utnslab/DSLA-Serve.
Authors: Zhenqiao Song, Ramith Hettiarachchi, Chuan Li, Jianwen Xie, Lei Li
Abstract: Can AI protein models follow human language instructions and design proteins with desired functions (e.g. binding to a ligand)? Designing proteins that bind to a given ligand is crucial in a wide range of applications in biology and chemistry. Most prior AI models are trained on protein-ligand complex data, which is scarce due to the high cost and time requirements of laboratory experiments. In contrast, there is a substantial body of human-curated text descriptions about protein-ligand interactions and ligand formula. In this paper, we propose InstructPro, a family of protein generative models that follow natural language instructions to design ligand-binding proteins. Given a textual description of the desired function and a ligand formula in SMILES, InstructPro generates protein sequences that are functionally consistent with the specified instructions. We develop the model architecture, training strategy, and a large-scale dataset, InstructProBench, to support both training and evaluation. InstructProBench consists of 9,592,829 triples of (function description, ligand formula, protein sequence). We train two model variants: InstructPro-1B (with 1 billion parameters) and InstructPro-3B~(with 3 billion parameters). Both variants consistently outperform strong baselines, including ProGen2, ESM3, and Pinal. Notably, InstructPro-1B achieves the highest docking success rate (81.52% at moderate confidence) and the lowest average root mean square deviation (RMSD) compared to ground truth structures (4.026{\AA}). InstructPro-3B further descreases the average RMSD to 2.527{\AA}, demonstrating InstructPro's ability to generate ligand-binding proteins that align with the functional specifications.
Authors: Xuemei Cao, Hanlin Gu, Xin Yang, Bingjun Wei, Haoyang Liang, Xiangkun Wang, Tianrui Li
Abstract: Continual Learning (CL) primarily aims to retain knowledge to prevent catastrophic forgetting and transfer knowledge to facilitate learning new tasks. Unlike traditional methods, we propose a novel perspective: CL not only needs to prevent forgetting, but also requires intentional forgetting.This arises from existing CL methods ignoring biases in real-world data, leading the model to learn spurious correlations that transfer and amplify across tasks. From feature extraction and prediction results, we find that data biases simultaneously reduce CL's ability to retain and transfer knowledge. To address this, we propose ErrorEraser, a universal plugin that removes erroneous memories caused by biases in CL, enhancing performance in both new and old tasks. ErrorEraser consists of two modules: Error Identification and Error Erasure. The former learns the probability density distribution of task data in the feature space without prior knowledge, enabling accurate identification of potentially biased samples. The latter ensures only erroneous knowledge is erased by shifting the decision space of representative outlier samples. Additionally, an incremental feature distribution learning strategy is designed to reduce the resource overhead during error identification in downstream tasks. Extensive experimental results show that ErrorEraser significantly mitigates the negative impact of data biases, achieving higher accuracy and lower forgetting rates across three types of CL methods. The code is available at https://github.com/diadai/ErrorEraser.
Authors: Natalie S. Frank
Abstract: A central concern in classification is the vulnerability of machine learning models to adversarial attacks. Adversarial training is one of the most popular techniques for training robust classifiers, which involves minimizing an adversarial surrogate risk. Recent work characterized when a minimizing sequence of an adversarial surrogate risk is also a minimizing sequence of the adversarial classification risk for binary classification -- a property known as adversarial consistency. However, these results do not address the rate at which the adversarial classification risk converges to its optimal value for such a sequence of functions that minimize the adversarial surrogate. This paper provides surrogate risk bounds that quantify that convergence rate. Additionally, we derive distribution-dependent surrogate risk bounds in the standard (non-adversarial) learning setting, that may be of independent interest.
Authors: Yang Liu, Jing Liu, Chengfang Li, Rui Xi, Wenchao Li, Liang Cao, Jin Wang, Laurence T. Yang, Junsong Yuan, Wei Zhou
Abstract: Anomaly detection (AD) plays a pivotal role across diverse domains, including cybersecurity, finance, healthcare, and industrial manufacturing, by identifying unexpected patterns that deviate from established norms in real-world data. Recent advancements in deep learning, specifically diffusion models (DMs), have sparked significant interest due to their ability to learn complex data distributions and generate high-fidelity samples, offering a robust framework for unsupervised AD. In this survey, we comprehensively review anomaly detection and generation with diffusion models (ADGDM), presenting a tutorial-style analysis of the theoretical foundations and practical implementations and spanning images, videos, time series, tabular, and multimodal data. Crucially, unlike existing surveys that often treat anomaly detection and generation as separate problems, we highlight their inherent synergistic relationship. We reveal how DMs enable a reinforcing cycle where generation techniques directly address the fundamental challenge of anomaly data scarcity, while detection methods provide critical feedback to improve generation fidelity and relevance, advancing both capabilities beyond their individual potential. A detailed taxonomy categorizes ADGDM methods based on anomaly scoring mechanisms, conditioning strategies, and architectural designs, analyzing their strengths and limitations. We final discuss key challenges including scalability and computational efficiency, and outline promising future directions such as efficient architectures, conditioning strategies, and integration with foundation models (e.g., visual-language models and large language models). By synthesizing recent advances and outlining open research questions, this survey aims to guide researchers and practitioners in leveraging DMs for innovative AD solutions across diverse applications.
Authors: Jiaqi Tang, Yu Xia, Yi-Feng Wu, Yuwei Hu, Yuhui Chen, Qing-Guo Chen, Xiaogang Xu, Xiangyu Wu, Hao Lu, Yanqing Ma, Shiyin Lu, Qifeng Chen
Abstract: The advent of autonomous agents is transforming interactions with Graphical User Interfaces (GUIs) by employing natural language as a powerful intermediary. Despite the predominance of Supervised Fine-Tuning (SFT) methods in current GUI agents for achieving spatial localization, these methods face substantial challenges due to their limited capacity to accurately perceive positional data. Existing strategies, such as reinforcement learning, often fail to assess positional accuracy effectively, thereby restricting their utility. In response, we introduce Location Preference Optimization (LPO), a novel approach that leverages locational data to optimize interaction preferences. LPO uses information entropy to predict interaction positions by focusing on zones rich in information. Besides, it further introduces a dynamic location reward function based on physical distance, reflecting the varying importance of interaction positions. Supported by Group Relative Preference Optimization (GRPO), LPO facilitates an extensive exploration of GUI environments and significantly enhances interaction precision. Comprehensive experiments demonstrate LPO's superior performance, achieving SOTA results across both offline benchmarks and real-world online evaluations. Our code will be made publicly available soon, at https://github.com/AIDC-AI/LPO.
Authors: Bowen Zheng, Tianming Yang
Abstract: Diffusion distillation is a widely used technique to reduce the sampling cost of diffusion models, yet it often requires extensive training, and the student performance tends to be degraded. Recent studies show that incorporating a GAN objective may alleviate these issues, yet the underlying mechanism remains unclear. In this work, we first identify a key limitation of distillation: mismatched step sizes and parameter numbers between the teacher and the student model lead them to converge to different local minima, rendering direct imitation suboptimal. We further demonstrate that a standalone GAN objective, without relying a distillation loss, overcomes this limitation and is sufficient to convert diffusion models into efficient one-step generators. Based on this finding, we propose that diffusion training may be viewed as a form of generative pre-training, equipping models with capabilities that can be unlocked through lightweight GAN fine-tuning. Supporting this view, we create a one-step generation model by fine-tuning a pre-trained model with 85% of parameters frozen, achieving strong performance with only 0.2M images and near-SOTA results with 5M images. We further present a frequency-domain analysis that may explain the one-step generative capability gained in diffusion training. Overall, our work provides a new perspective for diffusion training, highlighting its role as a powerful generative pre-training process, which can be the basis for building efficient one-step generation models.
Authors: Haiyang Yu, Yuchao Lin, Xuan Zhang, Xiaofeng Qian, Shuiwang Ji
Abstract: We consider the task of predicting Hamiltonian matrices to accelerate electronic structure calculations, which plays an important role in physics, chemistry, and materials science. Motivated by the inherent relationship between the off-diagonal blocks of the Hamiltonian matrix and the SO(2) local frame, we propose a novel and efficient network, called QHNetV2, that achieves global SO(3) equivariance without the costly SO(3) Clebsch-Gordan tensor products. This is achieved by introducing a set of new efficient and powerful SO(2)-equivariant operations and performing all off-diagonal feature updates and message passing within SO(2) local frames, thereby eliminating the need of SO(3) tensor products. Moreover, a continuous SO(2) tensor product is performed within the SO(2) local frame at each node to fuse node features, mimicking the symmetric contraction operation. Extensive experiments on the large QH9 and MD17 datasets demonstrate that our model achieves superior performance across a wide range of molecular structures and trajectories, highlighting its strong generalization capability. The proposed SO(2) operations on SO(2) local frames offer a promising direction for scalable and symmetry-aware learning of electronic structures. Our code will be released as part of the AIRS library https://github.com/divelab/AIRS.
Authors: Shengda Gu, Kai Li, Junliang Xing, Yifan Zhang, Jian Cheng
Abstract: Combinatorial optimization problems are notoriously challenging due to their discrete structure and exponentially large solution space. Recent advances in deep reinforcement learning (DRL) have enabled the learning heuristics directly from data. However, DRL methods often suffer from limited exploration and susceptibility to local optima. On the other hand, evolutionary algorithms such as Genetic Algorithms (GAs) exhibit strong global exploration capabilities but are typically sample inefficient and computationally intensive. In this work, we propose the Evolutionary Augmentation Mechanism (EAM), a general and plug-and-play framework that synergizes the learning efficiency of DRL with the global search power of GAs. EAM operates by generating solutions from a learned policy and refining them through domain-specific genetic operations such as crossover and mutation. These evolved solutions are then selectively reinjected into the policy training loop, thereby enhancing exploration and accelerating convergence. We further provide a theoretical analysis that establishes an upper bound on the KL divergence between the evolved solution distribution and the policy distribution, ensuring stable and effective policy updates. EAM is model-agnostic and can be seamlessly integrated with state-of-the-art DRL solvers such as the Attention Model, POMO, and SymNCO. Extensive results on benchmark problems (e.g., TSP, CVRP, PCTSP, and OP) demonstrate that EAM significantly improves both solution quality and training efficiency over competitive baselines.
Authors: Shurui Gui, Shuiwang Ji
Abstract: While large language models (LLMs) have demonstrated remarkable capabilities in language modeling, recent studies reveal that they often fail on out-of-distribution (OOD) samples due to spurious correlations acquired during pre-training. Here, we aim to mitigate such spurious correlations through causality-aware post-training (CAPT). By decomposing a biased prediction into two unbiased steps, known as \textit{event estimation} and \textit{event intervention}, we reduce LLMs' pre-training biases without incurring additional fine-tuning biases, thus enhancing the model's generalization ability. Experiments on the formal causal inference benchmark CLadder and the logical reasoning dataset PrOntoQA show that 3B-scale language models fine-tuned with CAPT can outperform both traditional SFT and larger LLMs on in-distribution (ID) and OOD tasks using only 100 ID fine-tuning samples, demonstrating the effectiveness and sample efficiency of CAPT.
Authors: Haoxiang Ye, Tao Sun, Qing Ling
Abstract: Decentralized learning, which facilitates joint model training across geographically scattered agents, has gained significant attention in the field of signal and information processing in recent years. While the optimization errors of decentralized learning algorithms have been extensively studied, their generalization errors remain relatively under-explored. As the generalization errors reflect the scalability of trained models on unseen data and are crucial in determining the performance of trained models in real-world applications, understanding the generalization errors of decentralized learning is of paramount importance. In this paper, we present fine-grained generalization error analysis for both attack-free and Byzantine-resilient decentralized learning with heterogeneous data as well as under mild assumptions, in contrast to prior studies that consider homogeneous data and/or rely on a stringent bounded stochastic gradient assumption. Our results shed light on the impact of data heterogeneity, model initialization and stochastic gradient noise -- factors that have not been closely investigated before -- on the generalization error of decentralized learning. We also reveal that Byzantine attacks performed by malicious agents largely affect the generalization error, and their negative impact is inherently linked to the data heterogeneity while remaining independent on the sample size. Numerical experiments on both convex and non-convex tasks are conducted to validate our theoretical findings.
Authors: Runxue Bao, Quanchao Lu, Yanfu Zhang
Abstract: Variable selection is a challenging problem in high-dimensional sparse learning, especially when group structures exist. Group SLOPE performs well for the adaptive selection of groups of predictors. However, the block non-separable group effects in Group SLOPE make existing methods either invalid or inefficient. Consequently, Group SLOPE tends to incur significant computational costs and memory usage in practical high-dimensional scenarios. To overcome this issue, we introduce a safe screening rule tailored for the Group SLOPE model, which efficiently identifies inactive groups with zero coefficients by addressing the block non-separable group effects. By excluding these inactive groups during training, we achieve considerable gains in computational efficiency and memory usage. Importantly, the proposed screening rule can be seamlessly integrated into existing solvers for both batch and stochastic algorithms. Theoretically, we establish that our screening rule can be safely employed with existing optimization algorithms, ensuring the same results as the original approaches. Experimental results confirm that our method effectively detects inactive feature groups and significantly boosts computational efficiency without compromising accuracy.
Authors: Jay Roberts, Kyle Mylonakis, Sidhartha Roy, Kaan Kale
Abstract: The high cost of ownership of AI compute infrastructure and challenges of robust serving of large language models (LLMs) has led to a surge in managed Model-as-a-service deployments. Even when enterprises choose on-premises deployments, the compute infrastructure is typically shared across many teams in order to maximize the return on investment. In both scenarios the deployed models operate only on plaintext data, and so enterprise data owners must allow their data to appear in plaintext on a shared or multi-tenant compute infrastructure. This results in data owners with private or sensitive data being hesitant or restricted in what data they use with these types of deployments. In this work we introduce the Stained Glass Transform, a learned, stochastic, and sequence dependent transformation of the word embeddings of an LLM which information theoretically provides privacy to the input of the LLM while preserving the utility of model. We theoretically connect a particular class of Stained Glass Transforms to the theory of mutual information of Gaussian Mixture Models. We then calculate a-postiori privacy estimates, based on mutual information, and verify the privacy and utility of instances of transformed embeddings through token level metrics of privacy and standard LLM performance benchmarks.
Authors: Yuanhao Pu, Defu Lian, Xiaolong Chen, Xu Huang, Jin Chen, Enhong Chen
Abstract: Ranking tasks constitute fundamental components of extreme similarity learning frameworks, where extremely large corpora of objects are modeled through relative similarity relationships adhering to predefined ordinal structures. Among various ranking surrogates, Softmax (SM) Loss has been widely adopted due to its natural capability to handle listwise ranking via global negative comparisons, along with its flexibility across diverse application scenarios. However, despite its effectiveness, SM Loss often suffers from significant computational overhead and scalability limitations when applied to large-scale object spaces. To address this challenge, we propose novel loss formulations that align directly with ranking metrics: the Ranking-Generalizable \textbf{squared} (RG$^2$) Loss and the Ranking-Generalizable interactive (RG$^\times$) Loss, both derived through Taylor expansions of the SM Loss. Notably, RG$^2$ reveals the intrinsic mechanisms underlying weighted squared losses (WSL) in ranking methods and uncovers fundamental connections between sampling-based and non-sampling-based loss paradigms. Furthermore, we integrate the proposed RG losses with the highly efficient Alternating Least Squares (ALS) optimization method, providing both generalization guarantees and convergence rate analyses. Empirical evaluations on real-world datasets demonstrate that our approach achieves comparable or superior ranking performance relative to SM Loss, while significantly accelerating convergence. This framework offers the similarity learning community both theoretical insights and practically efficient tools, with methodologies applicable to a broad range of tasks where balancing ranking quality and computational efficiency is essential.
Authors: Yunhao Tang, R\'emi Munos
Abstract: We point out a few pitfalls in implementing gradient estimation for KL divergence in RL training for LLM, as seen in a number of open source projects and papers. The first major pitfall is to differentiate through the KL estimate as loss functions to minimize KL divergence. We show that such implementations are generally incorrect and do not produce the desired KL gradient. Secondly, we show that some implementations do not account for the sequential nature of the estimation problem and produce a partial gradient at best. We demonstrate the impact of such issues with illustrative tabular and LLM experiments, and show the correct way to implement the KL gradient.
Authors: Dingyi Rong, Haotian Lu, Wenzhuo Zheng, Fan Zhang, Shuangjia Zheng, Ning Liu
Abstract: Designing protein sequences with optimal energetic stability is a key challenge in protein inverse folding, as current deep learning methods are primarily trained by maximizing sequence recovery rates, often neglecting the energy of the generated sequences. This work aims to overcome this limitation by developing a model that directly generates low-energy, stable protein sequences. We propose EnerBridge-DPO, a novel inverse folding framework focused on generating low-energy, high-stability protein sequences. Our core innovation lies in: First, integrating Markov Bridges with Direct Preference Optimization (DPO), where energy-based preferences are used to fine-tune the Markov Bridge model. The Markov Bridge initiates optimization from an information-rich prior sequence, providing DPO with a pool of structurally plausible sequence candidates. Second, an explicit energy constraint loss is introduced, which enhances the energy-driven nature of DPO based on prior sequences, enabling the model to effectively learn energy representations from a wealth of prior knowledge and directly predict sequence energy values, thereby capturing quantitative features of the energy landscape. Our evaluations demonstrate that EnerBridge-DPO can design protein complex sequences with lower energy while maintaining sequence recovery rates comparable to state-of-the-art models, and accurately predicts $\Delta \Delta G$ values between various sequences.
Authors: Thomas J. Ringstrom, Paul R. Schrater
Abstract: We introduce Option Kernel Bellman Equations (OKBEs) for a new reward-free Markov Decision Process. Rather than a value function, OKBEs directly construct and optimize a predictive map called a state-time option kernel (STOK) to maximize the probability of completing a goal while avoiding constraint violations. STOKs are compositional, modular, and interpretable initiation-to-termination transition kernels for policies in the Options Framework of Reinforcement Learning. This means: 1) STOKs can be composed using Chapman-Kolmogorov equations to make spatiotemporal predictions for multiple policies over long horizons, 2) high-dimensional STOKs can be represented and computed efficiently in a factorized and reconfigurable form, and 3) STOKs record the probabilities of semantically interpretable goal-success and constraint-violation events, needed for formal verification. Given a high-dimensional state-transition model for an intractable planning problem, we can decompose it with local STOKs and goal-conditioned policies that are aggregated into a factorized goal kernel, making it possible to forward-plan at the level of goals in high-dimensions to solve the problem. These properties lead to highly flexible agents that can rapidly synthesize meta-policies, reuse planning representations across many tasks, and justify goals using empowerment, an intrinsic motivation function. We argue that reward-maximization is in conflict with the properties of compositionality, modularity, and interpretability. Alternatively, OKBEs facilitate these properties to support verifiable long-horizon planning and intrinsic motivation that scales to dynamic high-dimensional world-models.
Authors: Andreas Schlaginhaufen, Reda Ouhamma, Maryam Kamgarpour
Abstract: We study reinforcement learning from human feedback in general Markov decision processes, where agents learn from trajectory-level preference comparisons. A central challenge in this setting is to design algorithms that select informative preference queries to identify the underlying reward while ensuring theoretical guarantees. We propose a meta-algorithm based on randomized exploration, which avoids the computational challenges associated with optimistic approaches and remains tractable. We establish both regret and last-iterate guarantees under mild reinforcement learning oracle assumptions. To improve query complexity, we introduce and analyze an improved algorithm that collects batches of trajectory pairs and applies optimal experimental design to select informative comparison queries. The batch structure also enables parallelization of preference queries, which is relevant in practical deployment as feedback can be gathered concurrently. Empirical evaluation confirms that the proposed method is competitive with reward-based reinforcement learning while requiring a small number of preference queries.
Authors: Woojin Cho, Minju Jo, Kookjin Lee, Noseong Park
Abstract: As function approximators, deep neural networks have served as an effective tool to represent various signal types. Recent approaches utilize multi-layer perceptrons (MLPs) to learn a nonlinear mapping from a coordinate to its corresponding signal, facilitating the learning of continuous neural representations from discrete data points. Despite notable successes in learning diverse signal types, coordinate-based MLPs often face issues of overfitting and limited generalizability beyond the training region, resulting in subpar extrapolation performance. This study addresses scenarios where the underlying true signals exhibit periodic properties, either spatially or temporally. We propose a novel network architecture, which extracts periodic patterns from measurements and leverages this information to represent the signal, thereby enhancing generalization and improving extrapolation performance. We demonstrate the efficacy of the proposed method through comprehensive experiments, including the learning of the periodic solutions for differential equations, and time series imputation (interpolation) and forecasting (extrapolation) on real-world datasets.
Authors: Shuai Wang, Zhenhua Liu, Jiaheng Wei, Xuanwu Yin, Dong Li, Emad Barsoum
Abstract: We present Athena-PRM, a multimodal process reward model (PRM) designed to evaluate the reward score for each step in solving complex reasoning problems. Developing high-performance PRMs typically demands significant time and financial investment, primarily due to the necessity for step-level annotations of reasoning steps. Conventional automated labeling methods, such as Monte Carlo estimation, often produce noisy labels and incur substantial computational costs. To efficiently generate high-quality process-labeled data, we propose leveraging prediction consistency between weak and strong completers as a criterion for identifying reliable process labels. Remarkably, Athena-PRM demonstrates outstanding effectiveness across various scenarios and benchmarks with just 5,000 samples. Furthermore, we also develop two effective strategies to improve the performance of PRMs: ORM initialization and up-sampling for negative data. We validate our approach in three specific scenarios: verification for test time scaling, direct evaluation of reasoning step correctness, and reward ranked fine-tuning. Our Athena-PRM consistently achieves superior performance across multiple benchmarks and scenarios. Notably, when using Qwen2.5-VL-7B as the policy model, Athena-PRM enhances performance by 10.2 points on WeMath and 7.1 points on MathVista for test time scaling. Furthermore, Athena-PRM sets the state-of-the-art (SoTA) results in VisualProcessBench and outperforms the previous SoTA by 3.9 F1-score, showcasing its robust capability to accurately assess the correctness of the reasoning step. Additionally, utilizing Athena-PRM as the reward model, we develop Athena-7B with reward ranked fine-tuning and outperforms baseline with a significant margin on five benchmarks.
Authors: Yang Yang, Du Yin, Hao Xue, Flora Salim
Abstract: Spatial-temporal causal time series (STC-TS) involve region-specific temporal observations driven by causally relevant covariates and interconnected across geographic or network-based spaces. Existing methods often model spatial and temporal dynamics independently and overlook causality-driven probabilistic forecasting, limiting their predictive power. To address this, we propose STOAT (Spatial-Temporal Probabilistic Causal Inference Network), a novel framework for probabilistic forecasting in STC-TS. The proposed method extends a causal inference approach by incorporating a spatial relation matrix that encodes interregional dependencies (e.g. proximity or connectivity), enabling spatially informed causal effect estimation. The resulting latent series are processed by deep probabilistic models to estimate the parameters of the distributions, enabling calibrated uncertainty modeling. We further explore multiple output distributions (e.g., Gaussian, Student's-$t$, Laplace) to capture region-specific variability. Experiments on COVID-19 data across six countries demonstrate that STOAT outperforms state-of-the-art probabilistic forecasting models (DeepAR, DeepVAR, Deep State Space Model, etc.) in key metrics, particularly in regions with strong spatial dependencies. By bridging causal inference and geospatial probabilistic forecasting, STOAT offers a generalizable framework for complex spatial-temporal tasks, such as epidemic management.
Authors: Gaurav Chaudhary, Wassim Uddin Mondal, Laxmidhar Behera
Abstract: Sample efficiency and exploration remain critical challenges in Deep Reinforcement Learning (DRL), particularly in complex domains. Offline RL, which enables agents to learn optimal policies from static, pre-collected datasets, has emerged as a promising alternative. However, offline RL is constrained by issues such as out-of-distribution (OOD) actions that limit policy performance and generalization. To overcome these limitations, we propose Meta Offline-Online Reinforcement Learning (MOORL), a hybrid framework that unifies offline and online RL for efficient and scalable learning. While previous hybrid methods rely on extensive design components and added computational complexity to utilize offline data effectively, MOORL introduces a meta-policy that seamlessly adapts across offline and online trajectories. This enables the agent to leverage offline data for robust initialization while utilizing online interactions to drive efficient exploration. Our theoretical analysis demonstrates that the hybrid approach enhances exploration by effectively combining the complementary strengths of offline and online data. Furthermore, we demonstrate that MOORL learns a stable Q-function without added complexity. Extensive experiments on 28 tasks from the D4RL and V-D4RL benchmarks validate its effectiveness, showing consistent improvements over state-of-the-art offline and hybrid RL baselines. With minimal computational overhead, MOORL achieves strong performance, underscoring its potential for practical applications in real-world scenarios.
Authors: Achim Hekler, Lukas Kuhn, Florian Buettner
Abstract: Reliable uncertainty calibration is essential for safely deploying deep neural networks in high-stakes applications. Deep neural networks are known to exhibit systematic overconfidence, especially under distribution shifts. Although foundation models such as ConvNeXt, EVA and BEiT have demonstrated significant improvements in predictive performance, their calibration properties remain underexplored. This paper presents a comprehensive investigation into the calibration behavior of foundation models, revealing insights that challenge established paradigms. Our empirical analysis shows that these models tend to be underconfident in in-distribution predictions, resulting in higher calibration errors, while demonstrating improved calibration under distribution shifts. Furthermore, we demonstrate that foundation models are highly responsive to post-hoc calibration techniques in the in-distribution setting, enabling practitioners to effectively mitigate underconfidence bias. However, these methods become progressively less reliable under severe distribution shifts and can occasionally produce counterproductive results. Our findings highlight the complex, non-monotonic effects of architectural and training innovations on calibration, challenging established narratives of continuous improvement.
Authors: Wenjin Qin, Hailin Wang, Jingyao Hou, Jianjun Wang
Abstract: Currently, existing tensor recovery methods fail to recognize the impact of tensor scale variations on their structural characteristics. Furthermore, existing studies face prohibitive computational costs when dealing with large-scale high-order tensor data. To alleviate these issue, assisted by the Krylov subspace iteration, block Lanczos bidiagonalization process, and random projection strategies, this article first devises two fast and accurate randomized algorithms for low-rank tensor approximation (LRTA) problem. Theoretical bounds on the accuracy of the approximation error estimate are established. Next, we develop a novel generalized nonconvex modeling framework tailored to large-scale tensor recovery, in which a new regularization paradigm is exploited to achieve insightful prior representation for large-scale tensors. On the basis of the above, we further investigate new unified nonconvex models and efficient optimization algorithms, respectively, for several typical high-order tensor recovery tasks in unquantized and quantized situations. To render the proposed algorithms practical and efficient for large-scale tensor data, the proposed randomized LRTA schemes are integrated into their central and time-intensive computations. Finally, we conduct extensive experiments on various large-scale tensors, whose results demonstrate the practicability, effectiveness and superiority of the proposed method in comparison with some state-of-the-art approaches.
Authors: Kaiwen Tuo, Huan Wang
Abstract: State-space language models such as Mamba match Transformer quality while permitting linear complexity inference, yet still comprise billions of parameters that hinder deployment. Existing one-shot pruning methods are tailored to attention blocks and fail to account for the time-shared and discretized state-transition matrix at the heart of the selective state-space module (SSM). In this paper, we introduce SparseSSM, the first training-free pruning framework that extends the classic optimal brain surgeon (OBS) framework to state space architectures. Our layer-wise algorithm (i) derives an approximate second-order saliency score that aggregates Hessian-trace information across time steps, (ii) incorporates a component sensitivity analysis to guide feed-forward network (FFN) pruning, which also sheds light on where redundancy resides in mamba architecture, (iii) can be easily extended to semi-structured and structured sparsity. Empirically, we prune 50% of SSM weights without fine-tuning and observe no zero-shot accuracy loss, achieving the current state-of-the-art pruning algorithm for Mamba-based LLMs.
Authors: Ekaterina Filimoshina, Dmitry Shirokov
Abstract: We propose, implement, and compare with competitors a new architecture of equivariant neural networks based on geometric (Clifford) algebras: Generalized Lipschitz Group Equivariant Neural Networks (GLGENN). These networks are equivariant to all pseudo-orthogonal transformations, including rotations and reflections, of a vector space with any non-degenerate or degenerate symmetric bilinear form. We propose a weight-sharing parametrization technique that takes into account the fundamental structures and operations of geometric algebras. Due to this technique, GLGENN architecture is parameter-light and has less tendency to overfitting than baseline equivariant models. GLGENN outperforms or matches competitors on several benchmarking equivariant tasks, including estimation of an equivariant function and a convex hull experiment, while using significantly fewer optimizable parameters.
Authors: Pol G. Recasens, Alberto Gutierrez, Jordi Torres, Josep. Ll Berral, Anisa Halimi, Kieran Fraser
Abstract: Large Language Models (LLMs) are increasingly used for synthetic tabular data generation through in-context learning (ICL), offering a practical solution for data augmentation in data scarce scenarios. While prior work has shown the potential of LLMs to improve downstream task performance through augmenting underrepresented groups, these benefits often assume access to a subset of unbiased in-context examples, representative of the real dataset. In real-world settings, however, data is frequently noisy and demographically skewed. In this paper, we systematically study how statistical biases within in-context examples propagate to the distribution of synthetic tabular data, showing that even mild in-context biases lead to global statistical distortions. We further introduce an adversarial scenario where a malicious contributor can inject bias into the synthetic dataset via a subset of in-context examples, ultimately compromising the fairness of downstream classifiers for a targeted and protected subgroup. Our findings demonstrate a new vulnerability associated with LLM-based data generation pipelines that rely on in-context prompts with in sensitive domains.
Authors: Weiying Zheng, Ziyue Lin, Pengxin Guo, Yuyin Zhou, Feifei Wang, Liangqiong Qu
Abstract: Vision-Language Models (VLMs) have demonstrated remarkable capabilities in cross-modal understanding and generation by integrating visual and textual information. While instruction tuning and parameter-efficient fine-tuning methods have substantially improved the generalization of VLMs, most existing approaches rely on centralized training, posing challenges for deployment in domains with strict privacy requirements like healthcare. Recent efforts have introduced Federated Learning (FL) into VLM fine-tuning to address these privacy concerns, yet comprehensive benchmarks for evaluating federated fine-tuning strategies, model architectures, and task generalization remain lacking. In this work, we present \textbf{FedVLMBench}, the first systematic benchmark for federated fine-tuning of VLMs. FedVLMBench integrates two mainstream VLM architectures (encoder-based and encoder-free), four fine-tuning strategies, five FL algorithms, six multimodal datasets spanning four cross-domain single-task scenarios and two cross-domain multitask settings, covering four distinct downstream task categories. Through extensive experiments, we uncover key insights into the interplay between VLM architectures, fine-tuning strategies, data heterogeneity, and multi-task federated optimization. Notably, we find that a 2-layer multilayer perceptron (MLP) connector with concurrent connector and LLM tuning emerges as the optimal configuration for encoder-based VLMs in FL. Furthermore, current FL methods exhibit significantly higher sensitivity to data heterogeneity in vision-centric tasks than text-centric ones, across both encoder-free and encoder-based VLM architectures. Our benchmark provides essential tools, datasets, and empirical guidance for the research community, offering a standardized platform to advance privacy-preserving, federated training of multimodal foundation models.
Authors: Baran Can G\"ul, Stefanos Tziampazis, Nasser Jazdi, Michael Weyrich
Abstract: As Federated Learning (FL) expands to larger and more distributed environments, consistency in training is challenged by network-induced delays, clock unsynchronicity, and variability in client updates. This combination of factors may contribute to misaligned contributions that undermine model reliability and convergence. Existing methods like staleness-aware aggregation and model versioning address lagging updates heuristically, yet lack mechanisms to quantify staleness, especially in latency-sensitive and cross-regional deployments. In light of these considerations, we introduce \emph{SyncFed}, a time-aware FL framework that employs explicit synchronization and timestamping to establish a common temporal reference across the system. Staleness is quantified numerically based on exchanged timestamps under the Network Time Protocol (NTP), enabling the server to reason about the relative freshness of client updates and apply temporally informed weighting during aggregation. Our empirical evaluation on a geographically distributed testbed shows that, under \emph{SyncFed}, the global model evolves within a stable temporal context, resulting in improved accuracy and information freshness compared to round-based baselines devoid of temporal semantics.
Authors: Alessandro Licciardi, Davide Leo, Davide Carbone
Abstract: Federated Learning (FL) enables the training of machine learning models across decentralized clients while preserving data privacy. However, the presence of anomalous or corrupted clients - such as those with faulty sensors or non representative data distributions - can significantly degrade model performance. Detecting such clients without accessing raw data remains a key challenge. We propose WAFFLE (Wavelet and Fourier representations for Federated Learning) a detection algorithm that labels malicious clients {\it before training}, using locally computed compressed representations derived from either the Wavelet Scattering Transform (WST) or the Fourier Transform. Both approaches provide low-dimensional, task-agnostic embeddings suitable for unsupervised client separation. A lightweight detector, trained on a distillated public dataset, performs the labeling with minimal communication and computational overhead. While both transforms enable effective detection, WST offers theoretical advantages, such as non-invertibility and stability to local deformations, that make it particularly well-suited to federated scenarios. Experiments on benchmark datasets show that our method improves detection accuracy and downstream classification performance compared to existing FL anomaly detection algorithms, validating its effectiveness as a pre-training alternative to online detection strategies.
Authors: Iulia Duta, Pietro Li\`o
Abstract: The ability to model relational information using machine learning has driven advancements across various domains, from medicine to social science. While graph representation learning has become mainstream over the past decade, representing higher-order relationships through hypergraphs is rapidly gaining momentum. In the last few years, numerous hypergraph neural networks have emerged, most of them falling under a two-stage, set-based framework. The messages are sent from nodes to edges and then from edges to nodes. However, most of the advancement still takes inspiration from the graph counterpart, often simplifying the aggregations to basic pooling operations. In this paper we are introducing Wasserstein Hypergraph Neural Network, a model that treats the nodes and hyperedge neighbourhood as distributions and aggregate the information using Sliced Wasserstein Pooling. Unlike conventional aggregators such as mean or sum, which only capture first-order statistics, our approach has the ability to preserve geometric properties like the shape and spread of distributions. This enables the learned embeddings to reflect how easily one hyperedge distribution can be transformed into another, following principles of optimal transport. Experimental results demonstrate that applying Wasserstein pooling in a hypergraph setting significantly benefits node classification tasks, achieving top performance on several real-world datasets.
Authors: Vincenzo Collura, Karim Tit, Laura Bussi, Eleonora Giunchiglia, Maxime Cordy
Abstract: Large Language Models (LLMs) and other neural architectures have achieved impressive results across a variety of generative and classification tasks. However, they remain fundamentally ill-equipped to ensure that their outputs satisfy temporal constraints, such as those expressible in Linear Temporal Logic over finite traces (LTLf). In this paper, we introduce TRIDENT: a general and model-agnostic inference-time algorithm that guarantees compliance with such constraints without requiring any retraining. TRIDENT compiles LTLf formulas into a Deterministic Finite Automaton (DFA), which is used to guide a constrained variant of beam search. At each decoding step, transitions that would lead to constraint violations are masked, while remaining paths are dynamically re-ranked based on both the model's probabilities and the DFA's acceptance structure. We formally prove that the resulting sequences are guaranteed to satisfy the given LTLf constraints, and we empirically demonstrate that TRIDENT also improves output quality. We validate our approach on two distinct tasks: temporally constrained image-stream classification and controlled text generation. In both settings, TRIDENT achieves perfect constraint satisfaction, while comparison with the state of the art shows improved efficiency and high standard quality metrics.
Authors: Vaggelis Dorovatas, Georgios Paraskevopoulos, Alexandros Potamianos
Abstract: Deep neural networks with short residual connections have demonstrated remarkable success across domains, but increasing depth often introduces computational redundancy without corresponding improvements in representation quality. In this work, we introduce Auto-Compressing Networks (ACNs), an architectural variant where additive long feedforward connections from each layer to the output replace traditional short residual connections. ACNs showcase a unique property we coin as "auto-compression", the ability of a network to organically compress information during training with gradient descent, through architectural design alone. Through auto-compression, information is dynamically "pushed" into early layers during training, enhancing their representational quality and revealing potential redundancy in deeper ones. We theoretically show that this property emerges from layer-wise training patterns present in ACNs, where layers are dynamically utilized during training based on task requirements. We also find that ACNs exhibit enhanced noise robustness compared to residual networks, superior performance in low-data settings, improved transfer learning capabilities, and mitigate catastrophic forgetting suggesting that they learn representations that generalize better despite using fewer parameters. Our results demonstrate up to 18% reduction in catastrophic forgetting and 30-80% architectural compression while maintaining accuracy across vision transformers, MLP-mixers, and BERT architectures. Furthermore, we demonstrate that coupling ACNs with traditional pruning techniques, enables significantly better sparsity-performance trade-offs compared to conventional architectures. These findings establish ACNs as a practical approach to developing efficient neural architectures that automatically adapt their computational footprint to task complexity, while learning robust representations.
Authors: Minjong Cheon
Abstract: The advent of Large Weather Models (LWMs) has marked a turning point in data-driven forecasting, with many models now outperforming traditional numerical systems in the medium range. However, achieving stable, long-range autoregressive forecasts beyond a few weeks remains a significant challenge. Prevailing state-of-the-art models that achieve year-long stability, such as SFNO and DLWP-HPX, have relied on transforming input data onto non-standard spatial domains like spherical harmonics or HEALPix meshes. This has led to the prevailing assumption that such representations are necessary to enforce physical consistency and long-term stability. This paper challenges that assumption by investigating whether comparable long-range performance can be achieved on the standard latitude-longitude grid. We introduce AtmosMJ, a deep convolutional network that operates directly on ERA5 data without any spherical remapping. The model's stability is enabled by a novel Gated Residual Fusion (GRF) mechanism, which adaptively moderates feature updates to prevent error accumulation over long recursive simulations. Our results demonstrate that AtmosMJ produces stable and physically plausible forecasts for about 500 days. In quantitative evaluations, it achieves competitive 10-day forecast accuracy against models like Pangu-Weather and GraphCast, all while requiring a remarkably low training budget of 5.7 days on a V100 GPU. Our findings suggest that efficient architectural design, rather than non-standard data representation, can be the key to unlocking stable and computationally efficient long-range weather prediction.
Authors: Xin Wang, Zeyang Zhang, Linxin Xiao, Haibo Chen, Chendi Ge, Wenwu Zhu
Abstract: Multi-modal graphs, which integrate diverse multi-modal features and relations, are ubiquitous in real-world applications. However, existing multi-modal graph learning methods are typically trained from scratch for specific graph data and tasks, failing to generalize across various multi-modal graph data and tasks. To bridge this gap, we explore the potential of Multi-modal Graph Large Language Models (MG-LLM) to unify and generalize across diverse multi-modal graph data and tasks. We propose a unified framework of multi-modal graph data, task, and model, discovering the inherent multi-granularity and multi-scale characteristics in multi-modal graphs. Specifically, we present five key desired characteristics for MG-LLM: 1) unified space for multi-modal structures and attributes, 2) capability of handling diverse multi-modal graph tasks, 3) multi-modal graph in-context learning, 4) multi-modal graph interaction with natural language, and 5) multi-modal graph reasoning. We then elaborate on the key challenges, review related works, and highlight promising future research directions towards realizing these ambitious characteristics. Finally, we summarize existing multi-modal graph datasets pertinent for model training. We believe this paper can contribute to the ongoing advancement of the research towards MG-LLM for generalization across multi-modal graph data and tasks.
Authors: Gusseppe Bravo-Rocca, Peini Liu, Jordi Guitart, Rodrigo M Carrillo-Larco, Ajay Dholakia, David Ellison
Abstract: Monitoring Machine Learning (ML) models in production environments is crucial, yet traditional approaches often yield verbose, low-interpretability outputs that hinder effective decision-making. We propose a cognitive architecture for ML monitoring that applies feature engineering principles to agents based on Large Language Models (LLMs), significantly enhancing the interpretability of monitoring outputs. Central to our approach is a Decision Procedure module that simulates feature engineering through three key steps: Refactor, Break Down, and Compile. The Refactor step improves data representation to better capture feature semantics, allowing the LLM to focus on salient aspects of the monitoring data while reducing noise and irrelevant information. Break Down decomposes complex information for detailed analysis, and Compile integrates sub-insights into clear, interpretable outputs. This process leads to a more deterministic planning approach, reducing dependence on LLM-generated planning, which can sometimes be inconsistent and overly general. The combination of feature engineering-driven planning and selective LLM utilization results in a robust decision support system, capable of providing highly interpretable and actionable insights. Experiments using multiple LLMs demonstrate the efficacy of our approach, achieving significantly higher accuracy compared to various baselines across several domains.
Authors: Haruki Kainuma, Takayuki Nishio
Abstract: This paper proposes Load-aware Tram-FL, an extension of Tram-FL that introduces a training scheduling mechanism to minimize total training time in decentralized federated learning by accounting for both computational and communication loads. The scheduling problem is formulated as a global optimization task, which-though intractable in its original form-is made solvable by decomposing it into node-wise subproblems. To promote balanced data utilization under non-IID distributions, a variance constraint is introduced, while the overall training latency, including both computation and communication costs, is minimized through the objective function. Simulation results on MNIST and CIFAR-10 demonstrate that Load-aware Tram-FL significantly reduces training time and accelerates convergence compared to baseline methods.
Authors: Chungpa Lee, Sehee Lim, Kibok Lee, Jy-yong Sohn
Abstract: Contrastive learning (CL) operates on a simple yet effective principle: embeddings of positive pairs are pulled together, while those of negative pairs are pushed apart. Although various forms of contrastive loss have been proposed and analyzed from different perspectives, prior works lack a comprehensive framework that systematically explains a broad class of these objectives. In this paper, we present a unified framework for understanding CL, which is based on analyzing the cosine similarity between embeddings of positive and negative pairs. In full-batch settings, we show that perfect alignment of positive pairs is unattainable when similarities of negative pairs fall below a certain threshold, and that this misalignment can be alleviated by incorporating within-view negative pairs. In mini-batch settings, we demonstrate that smaller batch sizes incur stronger separation among negative pairs within batches, which leads to higher variance in similarities of negative pairs. To address this limitation of mini-batch CL, we introduce an auxiliary loss term that reduces the variance of similarities of negative pairs in CL. Empirical results demonstrate that incorporating the proposed loss consistently improves the performance of CL methods in small-batch training.
Authors: Alexander Marusov, Alexander Yuhay, Alexey Zaytsev
Abstract: Self-supervised learning (SSL) has emerged as a powerful approach to learning representations, particularly in the field of computer vision. However, its application to dependent data, such as temporal and spatio-temporal domains, remains underexplored. Besides, traditional contrastive SSL methods often assume \emph{semantic independence between samples}, which does not hold for dependent data exhibiting complex correlations. We propose a novel theoretical framework for contrastive SSL tailored to \emph{continuous dependent data}, which allows the nearest samples to be semantically close to each other. In particular, we propose two possible \textit{ground truth similarity measures} between objects -- \emph{hard} and \emph{soft} closeness. Under it, we derive an analytical form for the \textit{estimated similarity matrix} that accommodates both types of closeness between samples, thereby introducing dependency-aware loss functions. We validate our approach, \emph{Dependent TS2Vec}, on temporal and spatio-temporal downstream problems. Given the dependency patterns presented in the data, our approach surpasses modern ones for dependent data, highlighting the effectiveness of our theoretically grounded loss functions for SSL in capturing spatio-temporal dependencies. Specifically, we outperform TS2Vec on the standard UEA and UCR benchmarks, with accuracy improvements of $4.17$\% and $2.08$\%, respectively. Furthermore, on the drought classification task, which involves complex spatio-temporal patterns, our method achieves a $7$\% higher ROC-AUC score.
Authors: Longzhu He, Chaozhuo Li, Peng Tang, Litian Zhang, Sen Su
Abstract: Graph neural networks (GNNs) have achieved significant success in graph representation learning and have been applied to various domains. However, many real-world graphs contain sensitive personal information, such as user profiles in social networks, raising serious privacy concerns when graph learning is performed using GNNs. To address this issue, locally private graph learning protocols have gained considerable attention. These protocols leverage the privacy advantages of local differential privacy (LDP) and the effectiveness of GNN's message-passing in calibrating noisy data, offering strict privacy guarantees for users' local data while maintaining high utility (e.g., node classification accuracy) for graph learning. Despite these advantages, such protocols may be vulnerable to data poisoning attacks, a threat that has not been considered in previous research. Identifying and addressing these threats is crucial for ensuring the robustness and security of privacy-preserving graph learning frameworks. This work introduces the first data poisoning attack targeting locally private graph learning protocols. The attacker injects fake users into the protocol, manipulates these fake users to establish links with genuine users, and sends carefully crafted data to the server, ultimately compromising the utility of private graph learning. The effectiveness of the attack is demonstrated both theoretically and empirically. In addition, several defense strategies have also been explored, but their limited effectiveness highlights the need for more robust defenses.
Authors: Minoh Jeong, Alfred Hero
Abstract: Self-supervised contrastive learning (SSCL) has emerged as a powerful paradigm for representation learning and has been studied from multiple perspectives, including mutual information and geometric viewpoints. However, supervised contrastive (SupCon) approaches have received comparatively little attention in this context: for instance, while InfoNCE used in SSCL is known to form a lower bound on mutual information (MI), the relationship between SupCon and MI remains unexplored. To address this gap, we introduce ProjNCE, a generalization of the InfoNCE loss that unifies supervised and self-supervised contrastive objectives by incorporating projection functions and an adjustment term for negative pairs. We prove that ProjNCE constitutes a valid MI bound and affords greater flexibility in selecting projection strategies for class embeddings. Building on this flexibility, we further explore the centroid-based class embeddings in SupCon by exploring a variety of projection methods. Extensive experiments on multiple datasets and settings demonstrate that ProjNCE consistently outperforms both SupCon and standard cross-entropy training. Our work thus refines SupCon along two complementary perspective--mutual information interpretation and projection design--and offers broadly applicable improvements whenever SupCon serves as the foundational contrastive objective.
Authors: Ariel Procaccia, Benjamin Schiffer, Serena Wang, Shirley Zhang
Abstract: A common problem in LLM evaluation is how to choose a subset of metrics from a full suite of possible metrics. Subset selection is usually done for efficiency or interpretability reasons, and the goal is often to select a ``representative'' subset of metrics. However, ``representative'' is rarely clearly defined. In this work, we use ideas from social choice theory to formalize two notions of representation for the selection of a subset of evaluation metrics. We first introduce positional representation, which guarantees every alternative is sufficiently represented at every position cutoff. We then introduce positional proportionality, which guarantees no alternative is proportionally over- or under-represented by more than a small error at any position. We prove upper and lower bounds on the smallest number of metrics needed to guarantee either of these properties in the worst case. We also study a generalized form of each property that allows for additional input on groups of metrics that must be represented. Finally, we tie theory to practice through real-world case studies on both LLM evaluation and hospital quality evaluation.
Authors: Cecilia Casolo, S\"oren Becker, Niki Kilbertus
Abstract: Dynamical systems modeling is a core pillar of scientific inquiry across natural and life sciences. Increasingly, dynamical system models are learned from data, rendering identifiability a paramount concept. For systems that are not identifiable from data, no guarantees can be given about their behavior under new conditions and inputs, or about possible control mechanisms to steer the system. It is known in the community that "linear ordinary differential equations (ODE) are almost surely identifiable from a single trajectory." However, this only holds for dense matrices. The sparse regime remains underexplored, despite its practical relevance with sparsity arising naturally in many biological, social, and physical systems. In this work, we address this gap by characterizing the identifiability of sparse linear ODEs. Contrary to the dense case, we show that sparse systems are unidentifiable with a positive probability in practically relevant sparsity regimes and provide lower bounds for this probability. We further study empirically how this theoretical unidentifiability manifests in state-of-the-art methods to estimate linear ODEs from data. Our results corroborate that sparse systems are also practically unidentifiable. Theoretical limitations are not resolved through inductive biases or optimization dynamics. Our findings call for rethinking what can be expected from data-driven dynamical system modeling and allows for quantitative assessments of how much to trust a learned linear ODE.
Authors: Johan Erbani, Sonia Ben Mokhtar, Pierre-Edouard Portier, Elod Egyed-Zsigmond, Diana Nurbakova
Abstract: Federated learning (FL) is a machine learning paradigm that enables multiple data holders to collaboratively train a machine learning model without sharing their training data with external parties. In this paradigm, workers locally update a model and share with a central server their updated gradients (or model parameters). While FL seems appealing from a privacy perspective, it opens a number of threats from a security perspective as (Byzantine) participants can contribute poisonous gradients (or model parameters) harming model convergence. Byzantine-resilient FL addresses this issue by ensuring that the training proceeds as if Byzantine participants were absent. Towards this purpose, common strategies ignore outlier gradients during model aggregation, assuming that Byzantine gradients deviate more from honest gradients than honest gradients do from each other. However, in heterogeneous settings, honest gradients may differ significantly, making it difficult to distinguish honest outliers from Byzantine ones. In this paper, we introduce the Worker Label Alignement Loss (WoLA), a weighted loss that aligns honest worker gradients despite data heterogeneity, which facilitates the identification of Byzantines' gradients. This approach significantly outperforms state-of-the-art methods in heterogeneous settings. In this paper, we provide both theoretical insights and empirical evidence of its effectiveness.
Authors: Mikel Casals, Vasilis Belis, Elias F. Combarro, Eduard Alarc\'on, Sofia Vallecorsa, Michele Grossi
Abstract: Graph Neural Networks (GNNs) are effective for processing graph-structured data but face challenges with large graphs due to high memory requirements and inefficient sparse matrix operations on GPUs. Quantum Computing (QC) offers a promising avenue to address these issues and inspires new algorithmic approaches. In particular, Quantum Graph Neural Networks (QGNNs) have been explored in recent literature. However, current quantum hardware limits the dimension of the data that can be effectively encoded. Existing approaches either simplify datasets manually or use artificial graph datasets. This work introduces the Guided Graph Compression (GGC) framework, which uses a graph autoencoder to reduce both the number of nodes and the dimensionality of node features. The compression is guided to enhance the performance of a downstream classification task, which can be applied either with a quantum or a classical classifier. The framework is evaluated on the Jet Tagging task, a classification problem of fundamental importance in high energy physics that involves distinguishing particle jets initiated by quarks from those by gluons. The GGC is compared against using the autoencoder as a standalone preprocessing step and against a baseline classical GNN classifier. Our numerical results demonstrate that GGC outperforms both alternatives, while also facilitating the testing of novel QGNN ansatzes on realistic datasets.
Authors: Amit Baran Dey, Wasim Arif, Rakhesh Singh Kshetrimayum
Abstract: This paper proposes a machine learning-based methodology for the classification of various oil samples based on their dielectric properties, utilizing a microwave resonant sensor. The dielectric behaviour of oils, governed by their molecular composition, induces distinct shifts in the sensor's resonant frequency and amplitude response. These variations are systematically captured and processed to extract salient features, which serve as inputs for multiple machine learning classifiers. The microwave resonant sensor operates in a non-destructive, low-power manner, making it particularly well-suited for real-time industrial applications. A comprehensive dataset is developed by varying the permittivity of oil samples and acquiring the corresponding sensor responses. Several classifiers are trained and evaluated using the extracted resonant features to assess their capability in distinguishing between oil types. Experimental results demonstrate that the proposed approach achieves a high classification accuracy of 99.41% with the random forest classifier, highlighting its strong potential for automated oil identification. The system's compact form factor, efficiency, and high performance underscore its viability for fast and reliable oil characterization in industrial environments.
Authors: Maximilian Egger, Rawad Bitar
Abstract: Ensuring resilience to Byzantine clients while maintaining the privacy of the clients' data is a fundamental challenge in federated learning (FL). When the clients' data is homogeneous, suitable countermeasures were studied from an information-theoretic perspective utilizing secure aggregation techniques while ensuring robust aggregation of the clients' gradients. However, the countermeasures used fail when the clients' data is heterogeneous. Suitable pre-processing techniques, such as nearest neighbor mixing, were recently shown to enhance the performance of those countermeasures in the heterogeneous setting. Nevertheless, those pre-processing techniques cannot be applied with the introduced privacy-preserving mechanisms. We propose a multi-stage method encompassing a careful co-design of verifiable secret sharing, secure aggregation, and a tailored symmetric private information retrieval scheme to achieve information-theoretic privacy guarantees and Byzantine resilience under data heterogeneity. We evaluate the effectiveness of our scheme on a variety of attacks and show how it outperforms the previously known techniques. Since the communication overhead of secure aggregation is non-negligible, we investigate the interplay with zero-order estimation methods that reduce the communication cost in state-of-the-art FL tasks and thereby make private aggregation scalable.
Authors: Nirmit Joshi, Hugo Koubbi, Theodor Misiakiewicz, Nathan Srebro
Abstract: We study the problem of learning single-index models, where the label $y \in \mathbb{R}$ depends on the input $\boldsymbol{x} \in \mathbb{R}^d$ only through an unknown one-dimensional projection $\langle \boldsymbol{w}_*,\boldsymbol{x}\rangle$. Prior work has shown that under Gaussian inputs, the statistical and computational complexity of recovering $\boldsymbol{w}_*$ is governed by the Hermite expansion of the link function. In this paper, we propose a new perspective: we argue that "spherical harmonics" -- rather than "Hermite polynomials" -- provide the natural basis for this problem, as they capture its intrinsic "rotational symmetry". Building on this insight, we characterize the complexity of learning single-index models under arbitrary spherically symmetric input distributions. We introduce two families of estimators -- based on tensor unfolding and online SGD -- that respectively achieve either optimal sample complexity or optimal runtime, and argue that estimators achieving both may not exist in general. When specialized to Gaussian inputs, our theory not only recovers and clarifies existing results but also reveals new phenomena that had previously been overlooked.
Authors: Sebastian Hickman, Ilija Trajkovic, Julia Kaltenborn, Francis Pelletier, Alex Archibald, Yaniv Gurwicz, Peer Nowack, David Rolnick, Julien Boussard
Abstract: Traditional models of climate change use complex systems of coupled equations to simulate physical processes across the Earth system. These simulations are highly computationally expensive, limiting our predictions of climate change and analyses of its causes and effects. Machine learning has the potential to quickly emulate data from climate models, but current approaches are not able to incorporate physics-informed causal relationships. Here, we develop an interpretable climate model emulator based on causal representation learning. We derive a physics-informed approach including a Bayesian filter for stable long-term autoregressive emulation. We demonstrate that our emulator learns accurate climate dynamics, and we show the importance of each one of its components on a realistic synthetic dataset and data from two widely deployed climate models.
Authors: Attanasia Garuso, Silvija Kokalj-Filipovic, Yagna Kaasaragadda
Abstract: Having designed a VQVAE that maps digital radio waveforms into discrete latent space, and yields a perfectly classifiable reconstruction of the original data, we here analyze the attack suppressing properties of VQVAE when an adversarial attack is performed on high-SNR radio-frequency (RF) data-points. To target amplitude modulations from a subset of digitally modulated waveform classes, we first create adversarial attacks that preserve the phase between the in-phase and quadrature component whose values are adversarially changed. We compare them with adversarial attacks of the same intensity where phase is not preserved. We test the classification accuracy of such adversarial examples on a classifier trained to deliver 100% accuracy on the original data. To assess the ability of VQVAE to suppress the strength of the attack, we evaluate the classifier accuracy on the reconstructions by VQVAE of the adversarial datapoints and show that VQVAE substantially decreases the effectiveness of the attack. We also compare the I/Q plane diagram of the attacked data, their reconstructions and the original data. Finally, using multiple methods and metrics, we compare the probability distribution of the VQVAE latent space with and without attack. Varying the attack strength, we observe interesting properties of the discrete space, which may help detect the attacks.
Authors: Noel Brindise, Vijeth Hebbar, Riya Shah, Cedric Langbort
Abstract: In this work, we provide an extended discussion of a new approach to explainable Reinforcement Learning called Diverse Near-Optimal Alternatives (DNA), first proposed at L4DC 2025. DNA seeks a set of reasonable "options" for trajectory-planning agents, optimizing policies to produce qualitatively diverse trajectories in Euclidean space. In the spirit of explainability, these distinct policies are used to "explain" an agent's options in terms of available trajectory shapes from which a human user may choose. In particular, DNA applies to value function-based policies on Markov decision processes where agents are limited to continuous trajectories. Here, we describe DNA, which uses reward shaping in local, modified Q-learning problems to solve for distinct policies with guaranteed epsilon-optimality. We show that it successfully returns qualitatively different policies that constitute meaningfully different "options" in simulation, including a brief comparison to related approaches in the stochastic optimization field of Quality Diversity. Beyond the explanatory motivation, this work opens new possibilities for exploration and adaptive planning in RL.
Authors: Liou Tang, James Joshi, Ashish Kundu
Abstract: Machine Unlearning (MU) aims to update Machine Learning (ML) models following requests to remove training samples and their influences on a trained model efficiently without retraining the original ML model from scratch. While MU itself has been employed to provide privacy protection and regulatory compliance, it can also increase the attack surface of the model. Existing privacy inference attacks towards MU that aim to infer properties of the unlearned set rely on the weaker threat model that assumes the attacker has access to both the unlearned model and the original model, limiting their feasibility toward real-life scenarios. We propose a novel privacy attack, A Posteriori Label-Only Membership Inference Attack towards MU, Apollo, that infers whether a data sample has been unlearned, following a strict threat model where an adversary has access to the label-output of the unlearned model only. We demonstrate that our proposed attack, while requiring less access to the target model compared to previous attacks, can achieve relatively high precision on the membership status of the unlearned samples.
Authors: Ruixuan Xu, Xiangxiang Weng
Abstract: Matrix factorization is a widely used technique in recommendation systems. Probabilistic Matrix Factorization (PMF) [1] extends traditional matrix factorization by incorporating probability distributions over latent factors, allowing for uncertainty quantification. However, computing the posterior distribution is intractable due to the high-dimensional integral. To address this, we employ two Bayesian inference methods: Markov Chain Monte Carlo (MCMC) [2] and Variational Inference (VI) [3] to approximate the posterior. We evaluate their performance on MovieLens dataset and compare their convergence speed, predictive accuracy, and computational efficiency. Experimental results demonstrate that VI offers faster convergence, while MCMC provides more accurate posterior estimates.
Authors: Jiachen Hu, Rui Ai, Han Zhong, Xiaoyu Chen, Liwei Wang, Zhaoran Wang, Zhuoran Yang
Abstract: Information asymmetry is a pervasive feature of multi-agent systems, especially evident in economics and social sciences. In these settings, agents tailor their actions based on private information to maximize their rewards. These strategic behaviors often introduce complexities due to confounding variables. Simultaneously, knowledge transportability poses another significant challenge, arising from the difficulties of conducting experiments in target environments. It requires transferring knowledge from environments where empirical data is more readily available. Against these backdrops, this paper explores a fundamental question in online learning: Can we employ non-i.i.d. actions to learn about confounders even when requiring knowledge transfer? We present a sample-efficient algorithm designed to accurately identify system dynamics under information asymmetry and to navigate the challenges of knowledge transfer effectively in reinforcement learning, framed within an online strategic interaction model. Our method provably achieves learning of an $\epsilon$-optimal policy with a tight sample complexity of $O(1/\epsilon^2)$.
Authors: Yitao Xu, Tong Zhang, Ehsan Pajouheshgar, Sabine S\"usstrunk
Abstract: Conditional diffusion models (CDMs) have shown impressive performance across a range of generative tasks. Their ability to model the full data distribution has opened new avenues for analysis-by-synthesis in downstream discriminative learning. However, this same modeling capacity causes CDMs to entangle the class-defining features with irrelevant context, posing challenges to extracting robust and interpretable representations. To this end, we identify Canonical LAtent Representations (CLAReps), latent codes whose internal CDM features preserve essential categorical information while discarding non-discriminative signals. When decoded, CLAReps produce representative samples for each class, offering an interpretable and compact summary of the core class semantics with minimal irrelevant details. Exploiting CLAReps, we develop a novel diffusion-based feature-distillation paradigm, CaDistill. While the student has full access to the training set, the CDM as teacher transfers core class knowledge only via CLAReps, which amounts to merely 10 % of the training data in size. After training, the student achieves strong adversarial robustness and generalization ability, focusing more on the class signals instead of spurious background cues. Our findings suggest that CDMs can serve not just as image generators but also as compact, interpretable teachers that can drive robust representation learning.
Authors: Xinyu Yang, Yuwei An, Hongyi Liu, Tianqi Chen, Beidi Chen
Abstract: Autoregressive Large Language Models (AR-LLMs) frequently exhibit implicit parallelism in sequential generation. Inspired by this, we introduce Multiverse, a new generative model that enables natively parallel generation. Multiverse internalizes a MapReduce paradigm, generating automatically through three stages: (i) a Map stage for adaptive task decomposition, (ii) a Process stage for parallel subtask execution, and (iii) a Reduce stage for lossless result synthesis. Next, we build a real-world Multiverse reasoning model with co-design of data, algorithm, and system, enabling rapid and seamless transfer from frontier AR-LLMs. Starting from sequential reasoning chains, we create Multiverse 1K by converting them into structured training data using an automated LLM-assisted pipeline, avoiding costly human annotations. Algorithmically, we design Multiverse Attention to separate parallel reasoning steps while keeping compatibility with causal attention for efficient training. Systematically, we implement Multiverse Engine to enable parallel inference. It features a dedicated scheduler that dynamically switches between sequential and parallel generation, triggered directly by the model. After a 3-hour fine-tuning with 1K examples, our Multiverse-32B stands as the only open-sourced non-AR model achieving performance on par with leading AR-LLMs of the same scale, evidenced by AIME24 & 25 scores of 54% and 46%, respectively. Moreover, our budget control experiments show that Multiverse-32B exhibits superior scaling, outperforming AR-LLMs by 1.87% on average using the same context length. Such scaling further leads to practical efficiency gain, achieving up to 2x speedup across varying batch sizes. We have open-sourced the entire Multiverse ecosystem, including data, model weights, engine, supporting tools, as well as complete data curation prompts and detailed training and evaluation recipes.
Authors: Tim Z. Xiao, Johannes Zenn, Zhen Liu, Weiyang Liu, Robert Bamler, Bernhard Sch\"olkopf
Abstract: Large language models (LLMs) can often accurately describe probability distributions using natural language, yet they still struggle to generate faithful samples from them. This mismatch limits their use in tasks requiring reliable stochasticity, such as Monte Carlo methods, agent-based simulations, and randomized decision-making. We investigate this gap between knowledge and sampling in the context of Bernoulli distributions. We introduce Verbalized Rejection Sampling (VRS), a natural-language adaptation of classical rejection sampling that prompts the LLM to reason about and accept or reject proposed samples. Despite relying on the same Bernoulli mechanism internally, VRS substantially reduces sampling bias across models. We provide theoretical analysis showing that, under mild assumptions, VRS improves over direct sampling, with gains attributable to both the algorithm and prompt design. More broadly, our results show how classical probabilistic tools can be verbalized and embedded into LLM workflows to improve reliability, without requiring access to model internals or heavy prompt engineering.
Authors: Songhao Wu, Quan Tu, Hong Liu, Jia Xu, Zhongyi Liu, Guannan Zhang, Ran Wang, Xiuying Chen, Rui Yan
Abstract: Session search involves a series of interactive queries and actions to fulfill user's complex information need. Current strategies typically prioritize sequential modeling for deep semantic understanding, overlooking the graph structure in interactions. While some approaches focus on capturing structural information, they use a generalized representation for documents, neglecting the word-level semantic modeling. In this paper, we propose Symbolic Graph Ranker (SGR), which aims to take advantage of both text-based and graph-based approaches by leveraging the power of recent Large Language Models (LLMs). Concretely, we first introduce a set of symbolic grammar rules to convert session graph into text. This allows integrating session history, interaction process, and task instruction seamlessly as inputs for the LLM. Moreover, given the natural discrepancy between LLMs pre-trained on textual corpora, and the symbolic language we produce using our graph-to-text grammar, our objective is to enhance LLMs' ability to capture graph structures within a textual format. To achieve this, we introduce a set of self-supervised symbolic learning tasks including link prediction, node content generation, and generative contrastive learning, to enable LLMs to capture the topological information from coarse-grained to fine-grained. Experiment results and comprehensive analysis on two benchmark datasets, AOL and Tiangong-ST, confirm the superiority of our approach. Our paradigm also offers a novel and effective methodology that bridges the gap between traditional search strategies and modern LLMs.
Authors: Akash Gupta, Amos Storkey, Mirella Lapata
Abstract: Large Multimodal Models (LMMs) often rely on in-context learning (ICL) to perform new tasks with minimal supervision. However, ICL performance, especially in smaller LMMs, is inconsistent and does not always improve monotonically with increasing examples. We hypothesize that this occurs due to the LMM being overwhelmed by additional information present in the image embeddings, which is not required for the downstream task. To address this, we propose a meta-learning approach that provides an alternative for inducing few-shot capabilities in LMMs, using a fixed set of soft prompts that are distilled from task-relevant image features and can be adapted at test time using a few examples. To facilitate this distillation, we introduce an attention-mapper module that can be easily integrated with the popular LLaVA v1.5 architecture and is jointly learned with soft prompts, enabling task adaptation in LMMs under low-data regimes with just a few gradient steps. Evaluation on the VL-ICL Bench shows that our method consistently outperforms ICL and related prompt-tuning approaches, even under image perturbations, improving task induction and reasoning across visual question answering tasks.
Authors: Yang Liu, Jiaqi Li, Zilong Zheng
Abstract: Rule-based reasoning has been acknowledged as one of the fundamental problems in reasoning, while deviations in rule formats, types, and complexity in real-world applications pose severe challenges. Recent studies have shown that large reasoning models (LRMs) have remarkable reasoning capabilities, and their performance is substantially enhanced by reinforcement learning (RL). However, it remains an open question whether small reasoning models (SRMs) can learn rule-based reasoning effectively with robust generalization across diverse tasks and domains. To address this, we introduce Reinforced Rule-based Reasoning, a.k.a. RuleReasoner, a simple yet effective method to conduct rule-based reasoning via a wide collection of curated tasks and a novel domain-aware dynamic sampling approach. Specifically, RuleReasoner resamples each training batch by updating the sampling weights of different domains based on historical rewards. This facilitates domain augmentation and flexible online learning schedules for RL, obviating the need for pre-hoc human-engineered mix-training recipes used in existing methods. Empirical evaluations on in-distribution (ID) and out-of-distribution (OOD) benchmarks reveal that RuleReasoner outperforms frontier LRMs by a significant margin ($\Delta$4.1% average points on eight ID tasks and $\Delta$10.4% average points on three OOD tasks over OpenAI-o1). Notably, our approach also exhibits higher computational efficiency compared to prior dynamic sampling methods for RL.
Authors: Shayan Shekarforoush, David B. Lindell, Marcus A. Brubaker, David J. Fleet
Abstract: Cryo-EM is a transformational paradigm in molecular biology where computational methods are used to infer 3D molecular structure at atomic resolution from extremely noisy 2D electron microscope images. At the forefront of research is how to model the structure when the imaged particles exhibit non-rigid conformational flexibility and compositional variation where parts are sometimes missing. We introduce a novel 3D reconstruction framework with a hierarchical Gaussian mixture model, inspired in part by Gaussian Splatting for 4D scene reconstruction. In particular, the structure of the model is grounded in an initial process that infers a part-based segmentation of the particle, providing essential inductive bias in order to handle both conformational and compositional variability. The framework, called CryoSPIRE, is shown to reveal biologically meaningful structures on complex experimental datasets, and establishes a new state-of-the-art on CryoBench, a benchmark for cryo-EM heterogeneity methods.
Authors: Abigail Copiaco, Christian Ritz, Yassine Himeur, Valsamma Eapen, Ammar Albanna, Wathiq Mansoor
Abstract: The prevalence of Autism Spectrum Disorder (ASD) has surged rapidly over the past decade, posing significant challenges in communication, behavior, and focus for affected individuals. Current diagnostic techniques, though effective, are time-intensive, leading to high social and economic costs. This work introduces an AI-powered assistive technology designed to streamline ASD diagnosis and management, enhancing convenience for individuals with ASD and efficiency for caregivers and therapists. The system integrates transfer learning with image transforms derived from eye gaze variables to diagnose ASD. This facilitates and opens opportunities for in-home periodical diagnosis, reducing stress for individuals and caregivers, while also preserving user privacy through the use of image transforms. The accessibility of the proposed method also offers opportunities for improved communication between guardians and therapists, ensuring regular updates on progress and evolving support needs. Overall, the approach proposed in this work ensures timely, accessible diagnosis while protecting the subjects' privacy, improving outcomes for individuals with ASD.
Authors: Sriram Krishna, Sravan Chittupalli, Sungjae Park
Abstract: In this work, we present BG-HOP, a generative prior that seeks to model bimanual hand-object interactions in 3D. We address the challenge of limited bimanual interaction data by extending existing single-hand generative priors, demonstrating preliminary results in capturing the joint distribution of hands and objects. Our experiments showcase the model's capability to generate bimanual interactions and synthesize grasps for given objects. We make code and models publicly available.
Authors: Sahaj Raj Malla
Abstract: Handwritten digit recognition in regional scripts, such as Devanagari, is crucial for multilingual document digitization, educational tools, and the preservation of cultural heritage. The script's complex structure and limited annotated datasets pose significant challenges to conventional models. This paper introduces the first hybrid quantum-classical architecture for Devanagari handwritten digit recognition, combining a convolutional neural network (CNN) for spatial feature extraction with a 10-qubit variational quantum circuit (VQC) for quantum-enhanced classification. Trained and evaluated on the Devanagari Handwritten Character Dataset (DHCD), the proposed model achieves a state-of-the-art test accuracy for quantum implementation of 99.80% and a test loss of 0.2893, with an average per-class F1-score of 0.9980. Compared to equivalent classical CNNs, our model demonstrates superior accuracy with significantly fewer parameters and enhanced robustness. By leveraging quantum principles such as superposition and entanglement, this work establishes a novel benchmark for regional script recognition, highlighting the promise of quantum machine learning (QML) in real-world, low-resource language settings.
Authors: Elly Akhoundi, Hung Yu Ling, Anup Anand Deshmukh, Judith Butepage
Abstract: Motion in-betweening is a crucial tool for animators, enabling intricate control over pose-level details in each keyframe. Recent machine learning solutions for motion in-betweening rely on complex models, incorporating skeleton-aware architectures or requiring multiple modules and training steps. In this work, we introduce a simple yet effective Transformer-based framework, employing a single Transformer encoder to synthesize realistic motions for motion in-betweening tasks. We find that data modeling choices play a significant role in improving in-betweening performance. Among others, we show that increasing data volume can yield equivalent or improved motion transitions, that the choice of pose representation is vital for achieving high-quality results, and that incorporating velocity input features enhances animation performance. These findings challenge the assumption that model complexity is the primary determinant of animation quality and provide insights into a more data-centric approach to motion interpolation. Additional videos and supplementary material are available at https://silk-paper.github.io.
Authors: Haley Stone, Jing Du, Hao Xue, Matthew Scotch, David Heslop, Andreas Z\"ufle, Chandini Raina MacIntyre, Flora Salim
Abstract: Pathogen genome data offers valuable structure for spatial models, but its utility is limited by incomplete sequencing coverage. We propose a probabilistic framework for inferring genetic distances between unsequenced cases and known sequences within defined transmission chains, using time-aware evolutionary distance modeling. The method estimates pairwise divergence from collection dates and observed genetic distances, enabling biologically plausible imputation grounded in observed divergence patterns, without requiring sequence alignment or known transmission chains. Applied to highly pathogenic avian influenza A/H5 cases in wild birds in the United States, this approach supports scalable, uncertainty-aware augmentation of genomic datasets and enhances the integration of evolutionary information into spatiotemporal modeling workflows.
Authors: Zheda Mai, Arpita Chowdhury, Zihe Wang, Sooyoung Jeon, Lemeng Wang, Jiacheng Hou, Jihyung Kil, Wei-Lun Chao
Abstract: The rise of vision foundation models (VFMs) calls for systematic evaluation. A common approach pairs VFMs with large language models (LLMs) as general-purpose heads, followed by evaluation on broad Visual Question Answering (VQA) benchmarks. However, this protocol has two key blind spots: (i) the instruction tuning data may not align with VQA test distributions, meaning a wrong prediction can stem from such data mismatch rather than a VFM' visual shortcomings; (ii) VQA benchmarks often require multiple visual abilities, making it hard to tell whether errors stem from lacking all required abilities or just a single critical one. To address these gaps, we introduce AVA-Bench, the first benchmark that explicitly disentangles 14 Atomic Visual Abilities (AVAs) -- foundational skills like localization, depth estimation, and spatial understanding that collectively support complex visual reasoning tasks. By decoupling AVAs and matching training and test distributions within each, AVA-Bench pinpoints exactly where a VFM excels or falters. Applying AVA-Bench to leading VFMs thus reveals distinctive "ability fingerprints," turning VFM selection from educated guesswork into principled engineering. Notably, we find that a 0.5B LLM yields similar VFM rankings as a 7B LLM while cutting GPU hours by 8x, enabling more efficient evaluation. By offering a comprehensive and transparent benchmark, we hope AVA-Bench lays the foundation for the next generation of VFMs.
Authors: R\'emi Vaucher, St\'ephane Chr\'etien
Abstract: Recent discoveries have suggested that the promising avenue of using circulating tumor DNA (ctDNA) levels in blood samples provides reasonable accuracy for cancer monitoring, with extremely low burden on the patient's side. It is known that the presence of ctDNA can result from various mechanisms leading to DNA release from cells, such as apoptosis, necrosis or active secretion. One key idea in recent cancer monitoring studies is that monitoring the dynamics of ctDNA levels might be sufficient for early multi-cancer detection. This interesting idea has been turned into commercial products, e.g. in the company named GRAIL. In the present work, we propose to explore the use of Signature theory for detecting aggressive cancer tumors based on the analysis of blood samples. Our approach combines tools from continuous time Markov modelling for the dynamics of ctDNA levels in the blood, with Signature theory for building efficient testing procedures. Signature theory is a topic of growing interest in the Machine Learning community (see Chevyrev2016 and Fermanian2021), which is now recognised as a powerful feature extraction tool for irregularly sampled signals. The method proposed in the present paper is shown to correctly address the challenging problem of overcoming the inherent data scarsity due to the extremely small number of blood samples per patient. The relevance of our approach is illustrated with extensive numerical experiments that confirm the efficiency of the proposed pipeline.
Authors: Haonan Zhang, Guoyan Lao, Yuyao Zhang, Hongjiang Wei
Abstract: Quantitative magnetic resonance imaging (qMRI) provides tissue-specific parameters vital for clinical diagnosis. Although simultaneous multi-parametric qMRI (MP-qMRI) technologies enhance imaging efficiency, robustly reconstructing qMRI from highly undersampled, high-dimensional measurements remains a significant challenge. This difficulty arises primarily because current reconstruction methods that rely solely on a single prior or physics-informed model to solve the highly ill-posed inverse problem, which often leads to suboptimal results. To overcome this limitation, we propose LoREIN, a novel unsupervised and dual-prior-integrated framework for accelerated 3D MP-qMRI reconstruction. Technically, LoREIN incorporates both low-rank prior and continuity prior via low-rank representation (LRR) and implicit neural representation (INR), respectively, to enhance reconstruction fidelity. The powerful continuous representation of INR enables the estimation of optimal spatial bases within the low-rank subspace, facilitating high-fidelity reconstruction of weighted images. Simultaneously, the predicted multi-contrast weighted images provide essential structural and quantitative guidance, further enhancing the reconstruction accuracy of quantitative parameter maps. Furthermore, our work introduces a zero-shot learning paradigm with broad potential in complex spatiotemporal and high-dimensional image reconstruction tasks, further advancing the field of medical imaging.
Authors: Xiaofeng Zhang, Michelle Lin, Simon Lacoste-Julien, Aaron Courville, Yash Goyal
Abstract: The widespread adoption of generative AI models has raised growing concerns about representational harm and potential discriminatory outcomes. Yet, despite growing literature on this topic, the mechanisms by which bias emerges - especially in unconditional generation - remain disentangled. We define the bias of an attribute as the difference between the probability of its presence in the observed distribution and its expected proportion in an ideal reference distribution. In our analysis, we train a set of unconditional image generative models and adopt a commonly used bias evaluation framework to study bias shift between training and generated distributions. Our experiments reveal that the detected attribute shifts are small. We find that the attribute shifts are sensitive to the attribute classifier used to label generated images in the evaluation framework, particularly when its decision boundaries fall in high-density regions. Our empirical analysis indicates that this classifier sensitivity is often observed in attributes values that lie on a spectrum, as opposed to exhibiting a binary nature. This highlights the need for more representative labeling practices, understanding the shortcomings through greater scrutiny of evaluation frameworks, and recognizing the socially complex nature of attributes when evaluating bias.
Authors: Haoyuan Cai, Zhenghao Peng, Bolei Zhou
Abstract: Interactive Imitation Learning (IIL) allows agents to acquire desired behaviors through human interventions, but current methods impose high cognitive demands on human supervisors. We propose the Adaptive Intervention Mechanism (AIM), a novel robot-gated IIL algorithm that learns an adaptive criterion for requesting human demonstrations. AIM utilizes a proxy Q-function to mimic the human intervention rule and adjusts intervention requests based on the alignment between agent and human actions. By assigning high Q-values when the agent deviates from the expert and decreasing these values as the agent becomes proficient, the proxy Q-function enables the agent to assess the real-time alignment with the expert and request assistance when needed. Our expert-in-the-loop experiments reveal that AIM significantly reduces expert monitoring efforts in both continuous and discrete control tasks. Compared to the uncertainty-based baseline Thrifty-DAgger, our method achieves a 40% improvement in terms of human take-over cost and learning efficiency. Furthermore, AIM effectively identifies safety-critical states for expert assistance, thereby collecting higher-quality expert demonstrations and reducing overall expert data and environment interactions needed. Code and demo video are available at https://github.com/metadriverse/AIM.
Authors: Leandro Anghinoni, Pablo Zivic, Jorge Adrian Sanchez
Abstract: Complementary product recommendation is a powerful strategy to improve customer experience and retail sales. However, recommending the right product is not a simple task because of the noisy and sparse nature of user-item interactions. In this work, we propose a simple yet effective method to predict a list of complementary products given a query item, based on the structure of a directed weighted graph projected from the user-item bipartite graph. We revisit bipartite graph projections for recommender systems and propose a novel approach for inferring complementarity relationships from historical user-item interactions. We compare our model with recent methods from the literature and show, despite the simplicity of our approach, an average improvement of +43% and +38% over sequential and graph-based recommenders, respectively, over different benchmarks.
Authors: Mojtaba Nafez, Amirhossein Koochakian, Arad Maleki, Jafar Habibi, Mohammad Hossein Rohban
Abstract: Anomaly Detection (AD) and Anomaly Localization (AL) are crucial in fields that demand high reliability, such as medical imaging and industrial monitoring. However, current AD and AL approaches are often susceptible to adversarial attacks due to limitations in training data, which typically include only normal, unlabeled samples. This study introduces PatchGuard, an adversarially robust AD and AL method that incorporates pseudo anomalies with localization masks within a Vision Transformer (ViT)-based architecture to address these vulnerabilities. We begin by examining the essential properties of pseudo anomalies, and follow it by providing theoretical insights into the attention mechanisms required to enhance the adversarial robustness of AD and AL systems. We then present our approach, which leverages Foreground-Aware Pseudo-Anomalies to overcome the deficiencies of previous anomaly-aware methods. Our method incorporates these crafted pseudo-anomaly samples into a ViT-based framework, with adversarial training guided by a novel loss function designed to improve model robustness, as supported by our theoretical analysis. Experimental results on well-established industrial and medical datasets demonstrate that PatchGuard significantly outperforms previous methods in adversarial settings, achieving performance gains of $53.2\%$ in AD and $68.5\%$ in AL, while also maintaining competitive accuracy in non-adversarial settings. The code repository is available at https://github.com/rohban-lab/PatchGuard .
Authors: C. Opus, A. Lawsen
Abstract: Shojaee et al. (2025) report that Large Reasoning Models (LRMs) exhibit "accuracy collapse" on planning puzzles beyond certain complexity thresholds. We demonstrate that their findings primarily reflect experimental design limitations rather than fundamental reasoning failures. Our analysis reveals three critical issues: (1) Tower of Hanoi experiments systematically exceed model output token limits at reported failure points, with models explicitly acknowledging these constraints in their outputs; (2) The authors' automated evaluation framework fails to distinguish between reasoning failures and practical constraints, leading to misclassification of model capabilities; (3) Most concerningly, their River Crossing benchmarks include mathematically impossible instances for N > 5 due to insufficient boat capacity, yet models are scored as failures for not solving these unsolvable problems. When we control for these experimental artifacts, by requesting generating functions instead of exhaustive move lists, preliminary experiments across multiple models indicate high accuracy on Tower of Hanoi instances previously reported as complete failures. These findings highlight the importance of careful experimental design when evaluating AI reasoning capabilities.
Authors: Saeed Hashemi, Genchang Peng, Mehrdad Nourani, Omar Nofal, Jay Harvey
Abstract: Stereo-electroencephalography (SEEG) is an invasive technique to implant depth electrodes and collect data for pre-surgery evaluation. Visual inspection of signals recorded from hundreds of channels is time consuming and inefficient. We propose a machine learning approach to rank the impactful channels by incorporating clinician's selection and computational finding. A classification model using XGBoost is trained to learn the discriminative features of each channel during ictal periods. Then, the SHapley Additive exPlanations (SHAP) scoring is utilized to rank SEEG channels based on their contribution to seizures. A channel extension strategy is also incorporated to expand the search space and identify suspicious epileptogenic zones beyond those selected by clinicians. For validation, SEEG data for five patients were analyzed showing promising results in terms of accuracy, consistency, and explainability.
Authors: Yuchen Zhang, Nikhil Keetha, Chenwei Lyu, Bhuvan Jhamb, Yutian Chen, Yuheng Qiu, Jay Karhade, Shreyas Jha, Yaoyu Hu, Deva Ramanan, Sebastian Scherer, Wenshan Wang
Abstract: Dense image correspondence is central to many applications, such as visual odometry, 3D reconstruction, object association, and re-identification. Historically, dense correspondence has been tackled separately for wide-baseline scenarios and optical flow estimation, despite the common goal of matching content between two images. In this paper, we develop a Unified Flow & Matching model (UFM), which is trained on unified data for pixels that are co-visible in both source and target images. UFM uses a simple, generic transformer architecture that directly regresses the (u,v) flow. It is easier to train and more accurate for large flows compared to the typical coarse-to-fine cost volumes in prior work. UFM is 28% more accurate than state-of-the-art flow methods (Unimatch), while also having 62% less error and 6.7x faster than dense wide-baseline matchers (RoMa). UFM is the first to demonstrate that unified training can outperform specialized approaches across both domains. This result enables fast, general-purpose correspondence and opens new directions for multi-modal, long-range, and real-time correspondence tasks.
Authors: Haitian Jiang, Shaowei Zhu, Zhen Zhang, Zhenyu Song, Xinwei Fu, Zhen Jia, Yida Wang, Jinyang Li
Abstract: Distributed training is essential for scaling the training of large neural network models, such as large language models (LLMs), across thousands of GPUs. However, the complexity of distributed training programs makes them particularly prone to silent bugs, which do not produce explicit error signal but lead to incorrect training outcome. Effectively detecting and localizing such silent bugs in distributed training is challenging. Common debugging practice using metrics like training loss or gradient norm curves can be inefficient and ineffective. Additionally, obtaining intermediate tensor values and determining whether they are correct during silent bug localization is difficult, particularly in the context of low-precision training. To address those challenges, we design and implement TTrace, the first system capable of detecting and localizing silent bugs in distributed training. TTrace collects intermediate tensors from distributing training in a fine-grained manner and compares them against those from a trusted single-device reference implementation. To properly compare the floating-point values in the tensors, we propose novel mathematical analysis that provides a guideline for setting thresholds, enabling TTrace to distinguish bug-induced errors from floating-point round-off errors. Experimental results demonstrate that TTrace effectively detects 11 existing bugs and 3 new bugs in the widely used Megatron-LM framework, while requiring fewer than 10 lines of code change. TTrace is effective in various training recipes, including low-precision recipes involving BF16 and FP8.
Authors: Dhruv Parikh, Viktor Prasanna
Abstract: Hyperdimensional Computing (HDC) is a brain-inspired computing paradigm that represents and manipulates information using high-dimensional vectors, called hypervectors (HV). Traditional HDC methods, while robust to noise and inherently parallel, rely on single-pass, non-parametric training and often suffer from low accuracy. To address this, recent approaches adopt iterative training of base and class HVs, typically accelerated on GPUs. Inference, however, remains lightweight and well-suited for real-time execution. Yet, efficient HDC inference has been studied almost exclusively on specialized hardware such as FPGAs and GPUs, with limited attention to general-purpose multi-core CPUs. To address this gap, we propose ScalableHD for scalable and high-throughput HDC inference on multi-core CPUs. ScalableHD employs a two-stage pipelined execution model, where each stage is parallelized across cores and processes chunks of base and class HVs. Intermediate results are streamed between stages using a producer-consumer mechanism, enabling on-the-fly consumption and improving cache locality. To maximize performance, ScalableHD integrates memory tiling and NUMA-aware worker-to-core binding. Further, it features two execution variants tailored for small and large batch sizes, each designed to exploit compute parallelism based on workload characteristics while mitigating the memory-bound compute pattern that limits HDC inference performance on modern multi-core CPUs. ScalableHD achieves up to 10x speedup in throughput (samples per second) over state-of-the-art baselines such as TorchHD, across a diverse set of tasks ranging from human activity recognition to image classification, while preserving task accuracy. Furthermore, ScalableHD exhibits robust scalability: increasing the number of cores yields near-proportional throughput improvements.
Authors: Sindhu Boddu, Arindam Mukherjee
Abstract: This paper presents a lightweight and energy-efficient object detection solution for aerial imagery captured during emergency response situations. We focus on deploying the YOLOv4-Tiny model, a compact convolutional neural network, optimized through post-training quantization to INT8 precision. The model is trained on a custom-curated aerial emergency dataset, consisting of 10,820 annotated images covering critical emergency scenarios. Unlike prior works that rely on publicly available datasets, we created this dataset ourselves due to the lack of publicly available drone-view emergency imagery, making the dataset itself a key contribution of this work. The quantized model is evaluated against YOLOv5-small across multiple metrics, including mean Average Precision (mAP), F1 score, inference time, and model size. Experimental results demonstrate that the quantized YOLOv4-Tiny achieves comparable detection performance while reducing the model size from 22.5 MB to 6.4 MB and improving inference speed by 44\%. With a 71\% reduction in model size and a 44\% increase in inference speed, the quantized YOLOv4-Tiny model proves highly suitable for real-time emergency detection on low-power edge devices.
Authors: Erik Buchholz, Natasha Fernandes, David D. Nguyen, Alsharif Abuadbba, Surya Nepal, Salil S. Kanhere
Abstract: While location trajectories offer valuable insights, they also reveal sensitive personal information. Differential Privacy (DP) offers formal protection, but achieving a favourable utility-privacy trade-off remains challenging. Recent works explore deep learning-based generative models to produce synthetic trajectories. However, current models lack formal privacy guarantees and rely on conditional information derived from real data during generation. This work investigates the utility cost of enforcing DP in such models, addressing three research questions across two datasets and eleven utility metrics. (1) We evaluate how DP-SGD, the standard DP training method for deep learning, affects the utility of state-of-the-art generative models. (2) Since DP-SGD is limited to unconditional models, we propose a novel DP mechanism for conditional generation that provides formal guarantees and assess its impact on utility. (3) We analyse how model types - Diffusion, VAE, and GAN - affect the utility-privacy trade-off. Our results show that DP-SGD significantly impacts performance, although some utility remains if the datasets is sufficiently large. The proposed DP mechanism improves training stability, particularly when combined with DP-SGD, for unstable models such as GANs and on smaller datasets. Diffusion models yield the best utility without guarantees, but with DP-SGD, GANs perform best, indicating that the best non-private model is not necessarily optimal when targeting formal guarantees. In conclusion, DP trajectory generation remains a challenging task, and formal guarantees are currently only feasible with large datasets and in constrained use cases.
Authors: Angel Yanguas-Gil, Jeffrey W. Elam
Abstract: In this work we explore surrogate models to optimize plasma enhanced atomic layer deposition (PEALD) in high aspect ratio features. In plasma-based processes such as PEALD and atomic layer etching, surface recombination can dominate the reactivity of plasma species with the surface, which can lead to unfeasibly long exposure times to achieve full conformality inside nanostructures like high aspect ratio vias. Using a synthetic dataset based on simulations of PEALD, we train artificial neural networks to predict saturation times based on cross section thickness data obtained for partially coated conditions. The results obtained show that just two experiments in undersaturated conditions contain enough information to predict saturation times within 10% of the ground truth. A surrogate model trained to determine whether surface recombination dominates the plasma-surface interactions in a PEALD process achieves 99% accuracy. This demonstrates that machine learning can provide a new pathway to accelerate the optimization of PEALD processes in areas such as microelectronics. Our approach can be easily extended to atomic layer etching and more complex structures.
Authors: Yao Xiao, Heidi Christensen, Stefan Goetze
Abstract: Alzheimer's dementia (AD) is a neurodegenerative disorder with cognitive decline that commonly impacts language ability. This work extends the paired perplexity approach to detecting AD by using a recent large language model (LLM), the instruction-following version of Mistral-7B. We improve accuracy by an average of 3.33% over the best current paired perplexity method and by 6.35% over the top-ranked method from the ADReSS 2020 challenge benchmark. Our further analysis demonstrates that the proposed approach can effectively detect AD with a clear and interpretable decision boundary in contrast to other methods that suffer from opaque decision-making processes. Finally, by prompting the fine-tuned LLMs and comparing the model-generated responses to human responses, we illustrate that the LLMs have learned the special language patterns of AD speakers, which opens up possibilities for novel methods of model interpretation and data augmentation.
Authors: Young-Jin Park, Kristjan Greenewald, Kaveh Alim, Hao Wang, Navid Azizan
Abstract: Process reward models (PRMs) play a central role in guiding inference-time scaling algorithms for large language models (LLMs). However, we observe that even state-of-the-art PRMs can be poorly calibrated and often overestimate success probabilities. To address this, we present a calibration approach, performed via quantile regression, that adjusts PRM outputs to better align with true success probabilities. Leveraging these calibrated success estimates and their associated confidence bounds, we introduce an \emph{instance-adaptive scaling} (IAS) framework that dynamically adjusts the inference budget based on the estimated likelihood that a partial reasoning trajectory will yield a correct final answer. Unlike conventional methods that allocate a fixed number of reasoning trajectories per query, this approach successfully adapts to each instance and reasoning step when using our calibrated PRMs. Experiments on mathematical reasoning benchmarks show that (i) our PRM calibration method successfully achieves small calibration error, outperforming the baseline methods, (ii) calibration is crucial for enabling effective adaptive scaling, and (iii) the proposed IAS strategy reduces inference costs while maintaining final answer accuracy, utilizing less compute on more confident problems as desired.
Authors: Siheng Li, Zhanhui Zhou, Wai Lam, Chao Yang, Chaochao Lu
Abstract: Reinforcement learning (RL) is vital for optimizing large language models (LLMs). Recent Group Relative Policy Optimization (GRPO) estimates advantages using multiple on-policy outputs per prompt, leading to high computational costs and low data efficiency. To address this, we introduce Replay-Enhanced Policy Optimization (RePO), which leverages diverse replay strategies to retrieve off-policy samples from a replay buffer, allowing policy optimization based on a broader and more diverse set of samples for each prompt. Experiments on five LLMs across seven mathematical reasoning benchmarks demonstrate that RePO achieves absolute average performance gains of $18.4$ and $4.1$ points for Qwen2.5-Math-1.5B and Qwen3-1.7B, respectively, compared to GRPO. Further analysis indicates that RePO increases computational cost by $15\%$ while raising the number of effective optimization steps by $48\%$ for Qwen3-1.7B, with both on-policy and off-policy sample numbers set to $8$. The repository can be accessed at https://github.com/SihengLi99/RePO.
Authors: Inclusion AI, Biao Gong, Cheng Zou, Chuanyang Zheng, Chunluan Zhou, Canxiang Yan, Chunxiang Jin, Chunjie Shen, Dandan Zheng, Fudong Wang, Furong Xu, GuangMing Yao, Jun Zhou, Jingdong Chen, Jianxin Sun, Jiajia Liu, Jianjiang Zhu, Jun Peng, Kaixiang Ji, Kaiyou Song, Kaimeng Ren, Libin Wang, Lixiang Ru, Lele Xie, Longhua Tan, Lyuxin Xue, Lan Wang, Mochen Bai, Ning Gao, Pei Chen, Qingpei Guo, Qinglong Zhang, Qiang Xu, Rui Liu, Ruijie Xiong, Sirui Gao, Tinghao Liu, Taisong Li, Weilong Chai, Xinyu Xiao, Xiaomei Wang, Xiaoxue Chen, Xiao Lu, Xiaoyu Li, Xingning Dong, Xuzheng Yu, Yi Yuan, Yuting Gao, Yunxiao Sun, Yipeng Chen, Yifei Wu, Yongjie Lyu, Ziping Ma, Zipeng Feng, Zhijiang Fang, Zhihao Qiu, Ziyuan Huang, Zhengyu He
Abstract: We propose Ming-Omni, a unified multimodal model capable of processing images, text, audio, and video, while demonstrating strong proficiency in both speech and image generation. Ming-Omni employs dedicated encoders to extract tokens from different modalities, which are then processed by Ling, an MoE architecture equipped with newly proposed modality-specific routers. This design enables a single model to efficiently process and fuse multimodal inputs within a unified framework, thereby facilitating diverse tasks without requiring separate models, task-specific fine-tuning, or structural redesign. Importantly, Ming-Omni extends beyond conventional multimodal models by supporting audio and image generation. This is achieved through the integration of an advanced audio decoder for natural-sounding speech and Ming-Lite-Uni for high-quality image generation, which also allow the model to engage in context-aware chatting, perform text-to-speech conversion, and conduct versatile image editing. Our experimental results showcase Ming-Omni offers a powerful solution for unified perception and generation across all modalities. Notably, our proposed Ming-Omni is the first open-source model we are aware of to match GPT-4o in modality support, and we release all code and model weights to encourage further research and development in the community.
Authors: Shanchuan Lin, Ceyuan Yang, Hao He, Jianwen Jiang, Yuxi Ren, Xin Xia, Yang Zhao, Xuefeng Xiao, Lu Jiang
Abstract: Existing large-scale video generation models are computationally intensive, preventing adoption in real-time and interactive applications. In this work, we propose autoregressive adversarial post-training (AAPT) to transform a pre-trained latent video diffusion model into a real-time, interactive video generator. Our model autoregressively generates a latent frame at a time using a single neural function evaluation (1NFE). The model can stream the result to the user in real time and receive interactive responses as controls to generate the next latent frame. Unlike existing approaches, our method explores adversarial training as an effective paradigm for autoregressive generation. This not only allows us to design an architecture that is more efficient for one-step generation while fully utilizing the KV cache, but also enables training the model in a student-forcing manner that proves to be effective in reducing error accumulation during long video generation. Our experiments demonstrate that our 8B model achieves real-time, 24fps, streaming video generation at 736x416 resolution on a single H100, or 1280x720 on 8xH100 up to a minute long (1440 frames). Visit our research website at https://seaweed-apt.com/2
Authors: Yuxuan Kuang, Haoran Geng, Amine Elhafsi, Tan-Dzung Do, Pieter Abbeel, Jitendra Malik, Marco Pavone, Yue Wang
Abstract: Humanoid robots hold significant potential in accomplishing daily tasks across diverse environments thanks to their flexibility and human-like morphology. Recent works have made significant progress in humanoid whole-body control and loco-manipulation leveraging optimal control or reinforcement learning. However, these methods require tedious task-specific tuning for each task to achieve satisfactory behaviors, limiting their versatility and scalability to diverse tasks in daily scenarios. To that end, we introduce SkillBlender, a novel hierarchical reinforcement learning framework for versatile humanoid loco-manipulation. SkillBlender first pretrains goal-conditioned task-agnostic primitive skills, and then dynamically blends these skills to accomplish complex loco-manipulation tasks with minimal task-specific reward engineering. We also introduce SkillBench, a parallel, cross-embodiment, and diverse simulated benchmark containing three embodiments, four primitive skills, and eight challenging loco-manipulation tasks, accompanied by a set of scientific evaluation metrics balancing accuracy and feasibility. Extensive simulated experiments show that our method significantly outperforms all baselines, while naturally regularizing behaviors to avoid reward hacking, resulting in more accurate and feasible movements for diverse loco-manipulation tasks in our daily scenarios. Our code and benchmark will be open-sourced to the community to facilitate future research. Project page: https://usc-gvl.github.io/SkillBlender-web/.
Authors: Xiangchen Li, Dimitrios Spatharakis, Saeid Ghafouri, Jiakun Fan, Dimitrios Nikolopoulos
Abstract: Regardless the advancements in device capabilities, efficient inferencing advanced large language models (LLMs) at the edge remains challenging due to limited device memory and power constraints. Existing strategies, such as aggressive quantization, pruning, or remote inference, trade accuracy for efficiency or lead to substantial cost burdens. This position paper introduces a new approach that leverages speculative decoding, previously viewed primarily as a decoding acceleration technique for autoregressive generation of LLMs, as a promising approach specifically adapted for edge computing by orchestrating computation across heterogeneous devices. We propose SLED, a method that allows lightweight edge devices to draft multiple candidate tokens locally using diverse draft models, while a single, shared edge server efficiently batches and verifies the tokens utilizing a more precise target model. This approach supports device heterogeneity and reduces server-side memory footprint by avoiding the need to deploy multiple target models. Our initial experiments with Jetson Orin Nano, Raspberry Pi 5, and an RTX 6000 edge server indicate substantial benefits: significantly reduced latency, improved energy efficiency, and increased concurrent inference sessions, all without sacrificing model accuracy.
Authors: Vivek Shripad Borkar
Abstract: It is known that recursive training from generative models can lead to the so called `collapse' of the simulated probability distribution. This note shows that one in fact gets two different asymptotic behaviours depending on whether an external source, howsoever minor, is also contributing samples.
Authors: Minji Kang, Chanwoo Baek, Yoonsang Lee
Abstract: Quadruped robots have made significant advances in locomotion, extending their capabilities from controlled environments to real-world applications. Beyond movement, recent work has explored loco-manipulation using the legs to perform tasks such as pressing buttons or opening doors. While these efforts demonstrate the feasibility of leg-based manipulation, most have focused on relatively static tasks. In this work, we propose a framework that enables quadruped robots to collect objects without additional actuators by leveraging the agility of their legs. By attaching a simple scoop-like add-on to one leg, the robot can scoop objects and toss them into a collection tray mounted on its back. Our method employs a hierarchical policy structure comprising two expert policies-one for scooping and tossing, and one for approaching object positions-and a meta-policy that dynamically switches between them. The expert policies are trained separately, followed by meta-policy training for coordinated multi-object collection. This approach demonstrates how quadruped legs can be effectively utilized for dynamic object manipulation, expanding their role beyond locomotion.
Authors: Henry Peng Zou, Wei-Chieh Huang, Yaozu Wu, Chunyu Miao, Dongyuan Li, Aiwei Liu, Yue Zhou, Yankai Chen, Weizhi Zhang, Yangning Li, Liancheng Fang, Renhe Jiang, Philip S. Yu
Abstract: Recent improvements in large language models (LLMs) have led many researchers to focus on building fully autonomous AI agents. This position paper questions whether this approach is the right path forward, as these autonomous systems still have problems with reliability, transparency, and understanding the actual requirements of human. We suggest a different approach: LLM-based Human-Agent Systems (LLM-HAS), where AI works with humans rather than replacing them. By keeping human involved to provide guidance, answer questions, and maintain control, these systems can be more trustworthy and adaptable. Looking at examples from healthcare, finance, and software development, we show how human-AI teamwork can handle complex tasks better than AI working alone. We also discuss the challenges of building these collaborative systems and offer practical solutions. This paper argues that progress in AI should not be measured by how independent systems become, but by how well they can work with humans. The most promising future for AI is not in systems that take over human roles, but in those that enhance human capabilities through meaningful partnership.
Authors: Ye Niu, Sanping Zhou, Yizhe Li, Ye Den, Le Wang
Abstract: In many complex scenarios, robotic manipulation relies on generative models to estimate the distribution of multiple successful actions. As the diffusion model has better training robustness than other generative models, it performs well in imitation learning through successful robot demonstrations. However, the diffusion-based policy methods typically require significant time to iteratively denoise robot actions, which hinders real-time responses in robotic manipulation. Moreover, existing diffusion policies model a time-varying action denoising process, whose temporal complexity increases the difficulty of model training and leads to suboptimal action accuracy. To generate robot actions efficiently and accurately, we present the Time-Unified Diffusion Policy (TUDP), which utilizes action recognition capabilities to build a time-unified denoising process. On the one hand, we build a time-unified velocity field in action space with additional action discrimination information. By unifying all timesteps of action denoising, our velocity field reduces the difficulty of policy learning and speeds up action generation. On the other hand, we propose an action-wise training method, which introduces an action discrimination branch to supply additional action discrimination information. Through action-wise training, the TUDP implicitly learns the ability to discern successful actions to better denoising accuracy. Our method achieves state-of-the-art performance on RLBench with the highest success rate of 82.6% on a multi-view setup and 83.8% on a single-view setup. In particular, when using fewer denoising iterations, TUDP achieves a more significant improvement in success rate. Additionally, TUDP can produce accurate actions for a wide range of real-world tasks.
Authors: Michael Amir, Matteo Bettini, Amanda Prorok
Abstract: The success of teams in robotics, nature, and society often depends on the division of labor among diverse specialists; however, a principled explanation for when such diversity surpasses a homogeneous team is still missing. Focusing on multi-agent task allocation problems, our goal is to study this question from the perspective of reward design: what kinds of objectives are best suited for heterogeneous teams? We first consider an instantaneous, non-spatial setting where the global reward is built by two generalized aggregation operators: an inner operator that maps the $N$ agents' effort allocations on individual tasks to a task score, and an outer operator that merges the $M$ task scores into the global team reward. We prove that the curvature of these operators determines whether heterogeneity can increase reward, and that for broad reward families this collapses to a simple convexity test. Next, we ask what incentivizes heterogeneity to emerge when embodied, time-extended agents must learn an effort allocation policy. To study heterogeneity in such settings, we use multi-agent reinforcement learning (MARL) as our computational paradigm, and introduce Heterogeneous Environment Design (HED), a gradient-based algorithm that optimizes the parameter space of underspecified MARL environments to find scenarios where heterogeneity is advantageous. Experiments in matrix games and an embodied Multi-Goal-Capture environment show that, despite the difference in settings, HED rediscovers the reward regimes predicted by our theory to maximize the advantage of heterogeneity, both validating HED and connecting our theoretical insights to reward design in MARL. Together, these results help us understand when behavioral diversity delivers a measurable benefit.
Authors: Piyush Mishra (I2M, FRESNEL, TCLS, AMU), Philippe Roudot (FRESNEL, TCLS, CNRS)
Abstract: Tracking multiple particles in noisy and cluttered scenes remains challenging due to a combinatorial explosion of trajectory hypotheses, which scales super-exponentially with the number of particles and frames. The transformer architecture has shown a significant improvement in robustness against this high combinatorial load. However, its performance still falls short of the conventional Bayesian filtering approaches in scenarios presenting a reduced set of trajectory hypothesis. This suggests that while transformers excel at narrowing down possible associations, they may not be able to reach the optimality of the Bayesian approach in locally sparse scenario. Hence, we introduce a hybrid tracking framework that combines the ability of self-attention to learn the underlying representation of particle behavior with the reliability and interpretability of Bayesian filtering. We perform trajectory-to-detection association by solving a label prediction problem, using a transformer encoder to infer soft associations between detections across frames. This prunes the hypothesis set, enabling efficient multiple-particle tracking in Bayesian filtering framework. Our approach demonstrates improved tracking accuracy and robustness against spurious detections, offering a solution for high clutter multiple particle tracking scenarios.
Authors: Zeguan Xiao, Yun Chen, Guanhua Chen
Abstract: Direct Alignment Algorithms (DAAs), such as Direct Preference Optimization (DPO) and Simple Preference Optimization (SimPO), have emerged as efficient alternatives to Reinforcement Learning from Human Feedback (RLHF) algorithms for aligning large language models (LLMs) with human preferences. However, DAAs suffer from a fundamental limitation we identify as the "reward-generation gap" -- a misalignment between optimization objectives during training and actual generation performance during inference. In this paper, we find a contributor to the reward-generation gap is the mismatch between the inherent importance of prefix tokens during the LLM generation process and how this importance is reflected in the implicit reward functions of DAAs. To bridge the gap, we introduce a simple yet effective approach called Prefix-Oriented Equal-length Training (POET), which truncates both preferred and dispreferred responses to match the shorter one's length. Training with POET, where both responses in each sample are truncated to equal length, resulting in diverse truncated lengths across samples, the optimization of DAAs objective is implicitly constrained to converge across all positions, thus paying more attention to prefix tokens than the standard DAAs. We conduct experiments with DPO and SimPO, two representative DAAs, demonstrating that POET improves over their standard implementations, achieving up to 15.6 points in AlpacaEval 2 and overall improvements across downstream tasks. Our results highlight the importance of addressing the misalignment between reward optimization and generation performance in DAAs.
Authors: Taesoo Park, Mungwi Jeong, Mingyu Park, Narae Kim, Junyoung Kim, Mujung Kim, Jisang Yoo, Hoyun Lee, Sanghoon Kim, Soonchul Kwon
Abstract: This paper presents a tutorial-style survey and implementation guide of BemaGANv2, an advanced GAN-based vocoder designed for high-fidelity and long-term audio generation. Built upon the original BemaGAN architecture, BemaGANv2 incorporates major architectural innovations by replacing traditional ResBlocks in the generator with the Anti-aliased Multi-Periodicity composition (AMP) module, which internally applies the Snake activation function to better model periodic structures. In the discriminator framework, we integrate the Multi-Envelope Discriminator (MED), a novel architecture we originally proposed, to extract rich temporal envelope features crucial for periodicity detection. Coupled with the Multi-Resolution Discriminator (MRD), this combination enables more accurate modeling of long-range dependencies in audio. We systematically evaluate various discriminator configurations, including MSD + MED, MSD + MRD, and MPD + MED + MRD, using objective metrics (FAD, SSIM, PLCC, MCD) and subjective evaluations (MOS, SMOS). This paper also provides a comprehensive tutorial on the model architecture, training methodology, and implementation to promote reproducibility. The code and pre-trained models are available at: https://github.com/dinhoitt/BemaGANv2.
Authors: Ilanit Sobol, Shir Lissak, Refael Tikochinski, Tal Nakash, Anat Brunstein Klomek, Eyal Fruchter, Roi Reichart
Abstract: Suicide remains a leading cause of death in Western countries, underscoring the need for new research approaches. As social media becomes central to daily life, digital footprints offer valuable insight into suicidal behavior. Focusing on individuals who attempted suicide while uploading videos to their channels, we investigate: How do suicidal behaviors manifest on YouTube, and how do they differ from expert knowledge? We applied complementary approaches: computational bottom-up, hybrid, and expert-driven top-down, on a novel longitudinal dataset of 181 YouTube channels from individuals with life-threatening attempts, alongside 134 control channels. In the bottom-up approach, we applied LLM-based topic modeling to identify behavioral indicators. Of 166 topics, five were associated with suicide-attempt, with two also showing temporal attempt-related changes ($p<.01$) - Mental Health Struggles ($+0.08$)* and YouTube Engagement ($+0.1$)*. In the hybrid approach, a clinical expert reviewed LLM-derived topics and flagged 19 as suicide-related. However, none showed significant attempt-related temporal effects beyond those identified bottom-up. Notably, YouTube Engagement, a platform-specific indicator, was not flagged by the expert, underscoring the value of bottom-up discovery. In the top-down approach, psychological assessment of suicide attempt narratives revealed that the only significant difference between individuals who attempted before and those attempted during their upload period was the motivation to share this experience: the former aimed to Help Others ($\beta=-1.69$, $p<.01$), while the latter framed it as part of their Personal Recovery ($\beta=1.08$, $p<.01$). By integrating these approaches, we offer a nuanced understanding of suicidality, bridging digital behavior and clinical insights. * Within-group changes in relation to the suicide attempt.
Authors: Donglin Wang, Anjie Qiu, Qiuheng Zhou, Hans D. Schotten
Abstract: The rapid advancement of Vehicle-to-Everything (V2X) communication is transforming Intelligent Transportation Systems (ITS), with 6G networks expected to provide ultra-reliable, low-latency, and high-capacity connectivity for Connected and Autonomous Vehicles (CAVs). Artificial Intelligence (AI) and Machine Learning (ML) have emerged as key enablers in optimizing V2X communication by enhancing network management, predictive analytics, security, and cooperative driving due to their outstanding performance across various domains, such as natural language processing and computer vision. This survey comprehensively reviews recent advances in AI and ML models applied to 6G-V2X communication. It focuses on state-of-the-art techniques, including Deep Learning (DL), Reinforcement Learning (RL), Generative Learning (GL), and Federated Learning (FL), with particular emphasis on developments from the past two years. Notably, AI, especially GL, has shown remarkable progress and emerging potential in enhancing the performance, adaptability, and intelligence of 6G-V2X systems. Despite these advances, a systematic summary of recent research efforts in this area remains lacking, which this survey aims to address. We analyze their roles in 6G-V2X applications, such as intelligent resource allocation, beamforming, intelligent traffic management, and security management. Furthermore, we explore the technical challenges, including computational complexity, data privacy, and real-time decision-making constraints, while identifying future research directions for AI-driven 6G-V2X development. This study aims to provide valuable insights for researchers, engineers, and policymakers working towards realizing intelligent, AI-powered V2X ecosystems in 6G communication.
Authors: Yingying Fan, Jinchi Lv, Ao Sun, Yurou Wang
Abstract: Forecasting the Consumer Price Index (CPI) is an important yet challenging task in economics, where most existing approaches rely on low-frequency, survey-based data. With the recent advances of large language models (LLMs), there is growing potential to leverage high-frequency online text data for improved CPI prediction, an area still largely unexplored. This paper proposes LLM-CPI, an LLM-based approach for CPI prediction inference incorporating online text time series. We collect a large set of high-frequency online texts from a popularly used Chinese social network site and employ LLMs such as ChatGPT and the trained BERT models to construct continuous inflation labels for posts that are related to inflation. Online text embeddings are extracted via LDA and BERT. We develop a joint time series framework that combines monthly CPI data with LLM-generated daily CPI surrogates. The monthly model employs an ARX structure combining observed CPI data with text embeddings and macroeconomic variables, while the daily model uses a VARX structure built on LLM-generated CPI surrogates and text embeddings. We establish the asymptotic properties of the method and provide two forms of constructed prediction intervals. The finite-sample performance and practical advantages of LLM-CPI are demonstrated through both simulation and real data examples.
Authors: Taku Okawara, Kenji Koide, Aoki Takanose, Shuji Oishi, Masashi Yokozuka, Kentaro Uno, Kazuya Yoshida
Abstract: In this letter, we present tightly coupled LiDAR-IMU-leg odometry, which is robust to challenging conditions such as featureless environments and deformable terrains. We developed an online learning-based leg kinematics model named the neural leg kinematics model, which incorporates tactile information (foot reaction force) to implicitly express the nonlinear dynamics between robot feet and the ground. Online training of this model enhances its adaptability to weight load changes of a robot (e.g., assuming delivery or transportation tasks) and terrain conditions. According to the \textit{neural adaptive leg odometry factor} and online uncertainty estimation of the leg kinematics model-based motion predictions, we jointly solve online training of this kinematics model and odometry estimation on a unified factor graph to retain the consistency of both. The proposed method was verified through real experiments using a quadruped robot in two challenging situations: 1) a sandy beach, representing an extremely featureless area with a deformable terrain, and 2) a campus, including multiple featureless areas and terrain types of asphalt, gravel (deformable terrain), and grass. Experimental results showed that our odometry estimation incorporating the \textit{neural leg kinematics model} outperforms state-of-the-art works. Our project page is available for further details: https://takuokawara.github.io/RAL2025_project_page/
Authors: Songze Li, Mingxuan Zhang, Kang Wei, Shouling Ji
Abstract: Deep reinforcement learning (DRL) has achieved remarkable success in a wide range of sequential decision-making domains, including robotics, healthcare, smart grids, and finance. Recent research demonstrates that attackers can efficiently exploit system vulnerabilities during the training phase to execute backdoor attacks, producing malicious actions when specific trigger patterns are present in the state observations. However, most existing backdoor attacks rely primarily on simplistic and heuristic trigger configurations, overlooking the potential efficacy of trigger optimization. To address this gap, we introduce TooBadRL (Trigger Optimization to Boost Effectiveness of Backdoor Attacks on DRL), the first framework to systematically optimize DRL backdoor triggers along three critical axes, i.e., temporal, spatial, and magnitude. Specifically, we first introduce a performance-aware adaptive freezing mechanism for injection timing. Then, we formulate dimension selection as a cooperative game, utilizing Shapley value analysis to identify the most influential state variable for the injection dimension. Furthermore, we propose a gradient-based adversarial procedure to optimize the injection magnitude under environment constraints. Evaluations on three mainstream DRL algorithms and nine benchmark tasks show that TooBadRL significantly improves attack success rates, while ensuring minimal degradation of normal task performance. These results highlight the previously underappreciated importance of principled trigger optimization in DRL backdoor attacks. The source code of TooBadRL can be found at https://github.com/S3IC-Lab/TooBadRL.
Authors: Bla\v{z} \v{S}krlj, Boshko Koloski, Senja Pollak, Nada Lavra\v{c}
Abstract: Integrating structured knowledge from Knowledge Graphs (KGs) into Large Language Models (LLMs) enhances factual grounding and reasoning capabilities. This survey paper systematically examines the synergy between KGs and LLMs, categorizing existing approaches into two main groups: KG-enhanced LLMs, which improve reasoning, reduce hallucinations, and enable complex question answering; and LLM-augmented KGs, which facilitate KG construction, completion, and querying. Through comprehensive analysis, we identify critical gaps and highlight the mutual benefits of structured knowledge integration. Compared to existing surveys, our study uniquely emphasizes scalability, computational efficiency, and data quality. Finally, we propose future research directions, including neuro-symbolic integration, dynamic KG updating, data reliability, and ethical considerations, paving the way for intelligent systems capable of managing more complex real-world knowledge tasks.
Authors: Pablo G. Arce, Roi Naveiro, David R\'ios Insua
Abstract: There is an increasing interest in analyzing the behavior of machine learning systems against adversarial attacks. However, most of the research in adversarial machine learning has focused on studying weaknesses against evasion or poisoning attacks to predictive models in classical setups, with the susceptibility of Bayesian predictive models to attacks remaining underexplored. This paper introduces a general methodology for designing optimal evasion attacks against such models. We investigate two adversarial objectives: perturbing specific point predictions and altering the entire posterior predictive distribution. For both scenarios, we propose novel gradient-based attacks and study their implementation and properties in various computational setups.
Authors: Tianjun Yao, Haoxuan Li, Zhiqiang Shen, Pan Li, Tongliang Liu, Kun Zhang
Abstract: Large Language Models (LLMs) have shown strong inductive reasoning ability across various domains, but their reliability is hindered by the outdated knowledge and hallucinations. Retrieval-Augmented Generation mitigates these issues by grounding LLMs with external knowledge; however, most existing RAG pipelines rely on unstructured text, limiting interpretability and structured reasoning. Knowledge graphs, which represent facts as relational triples, offer a more structured and compact alternative. Recent studies have explored integrating knowledge graphs with LLMs for knowledge graph question answering (KGQA), with a significant proportion adopting the retrieve-then-reasoning paradigm. In this framework, graph-based retrievers have demonstrated strong empirical performance, yet they still face challenges in generalization ability. In this work, we propose RAPL, a novel framework for efficient and effective graph retrieval in KGQA. RAPL addresses these limitations through three aspects: (1) a two-stage labeling strategy that combines heuristic signals with parametric models to provide causally grounded supervision; (2) a model-agnostic graph transformation approach to capture both intra- and inter-triple interactions, thereby enhancing representational capacity; and (3) a path-based reasoning strategy that facilitates learning from the injected rational knowledge, and supports downstream reasoner through structured inputs. Empirically, RAPL outperforms state-of-the-art methods by $2.66\%-20.34\%$, and significantly reduces the performance gap between smaller and more powerful LLM-based reasoners, as well as the gap under cross-dataset settings, highlighting its superior retrieval capability and generalizability. Codes are available at: https://github.com/tianyao-aka/RAPL.
Authors: Lei Deng, Wenhan Xu, Jingwei Li, Danny H. K. Tsang
Abstract: Real-time network traffic forecasting is crucial for network management and early resource allocation. Existing network traffic forecasting approaches operate under the assumption that the network traffic data is fully observed. However, in practical scenarios, the collected data are often incomplete due to various human and natural factors. In this paper, we propose a generative model approach for real-time network traffic forecasting with missing data. Firstly, we model the network traffic forecasting task as a tensor completion problem. Secondly, we incorporate a pre-trained generative model to achieve the low-rank structure commonly associated with tensor completion. The generative model effectively captures the intrinsic low-rank structure of network traffic data during pre-training and enables the mapping from a compact latent representation to the tensor space. Thirdly, rather than directly optimizing the high-dimensional tensor, we optimize its latent representation, which simplifies the optimization process and enables real-time forecasting. We also establish a theoretical recovery guarantee that quantifies the error bound of the proposed approach. Experiments on real-world datasets demonstrate that our approach achieves accurate network traffic forecasting within 100 ms, with a mean absolute error (MAE) below 0.002, as validated on the Abilene dataset.
Authors: Mattia Rosso, Simone Rossi, Giulio Franzese, Markus Heinonen, Maurizio Filippone
Abstract: Deep learning has recently revealed the existence of scaling laws, demonstrating that model performance follows predictable trends based on dataset and model sizes. Inspired by these findings and fascinating phenomena emerging in the over-parameterized regime, we examine a parallel direction: do similar scaling laws govern predictive uncertainties in deep learning? In identifiable parametric models, such scaling laws can be derived in a straightforward manner by treating model parameters in a Bayesian way. In this case, for example, we obtain $O(1/N)$ contraction rates for epistemic uncertainty with respect to the number of data $N$. However, in over-parameterized models, these guarantees do not hold, leading to largely unexplored behaviors. In this work, we empirically show the existence of scaling laws associated with various measures of predictive uncertainty with respect to dataset and model sizes. Through experiments on vision and language tasks, we observe such scaling laws for in- and out-of-distribution predictive uncertainty estimated through popular approximate Bayesian inference and ensemble methods. Besides the elegance of scaling laws and the practical utility of extrapolating uncertainties to larger data or models, this work provides strong evidence to dispel recurring skepticism against Bayesian approaches: "In many applications of deep learning we have so much data available: what do we need Bayes for?". Our findings show that "so much data" is typically not enough to make epistemic uncertainty negligible.
Authors: Kunyu Peng, Junchao Huang, Xiangsheng Huang, Di Wen, Junwei Zheng, Yufan Chen, Kailun Yang, Jiamin Wu, Chongqing Hao, Rainer Stiefelhagen
Abstract: Action segmentation is a core challenge in high-level video understanding, aiming to partition untrimmed videos into segments and assign each a label from a predefined action set. Existing methods primarily address single-person activities with fixed action sequences, overlooking multi-person scenarios. In this work, we pioneer textual reference-guided human action segmentation in multi-person settings, where a textual description specifies the target person for segmentation. We introduce the first dataset for Referring Human Action Segmentation, i.e., RHAS133, built from 133 movies and annotated with 137 fine-grained actions with 33h video data, together with textual descriptions for this new task. Benchmarking existing action recognition methods on RHAS133 using VLM-based feature extractors reveals limited performance and poor aggregation of visual cues for the target person. To address this, we propose a holistic-partial aware Fourier-conditioned diffusion framework, i.e., HopaDIFF, leveraging a novel cross-input gate attentional xLSTM to enhance holistic-partial long-range reasoning and a novel Fourier condition to introduce more fine-grained control to improve the action segmentation generation. HopaDIFF achieves state-of-the-art results on RHAS133 in diverse evaluation settings. The code is available at https://github.com/KPeng9510/HopaDIFF.git.
Authors: Kaixuan Xu, Jiajun Chai, Sicheng Li, Yuqian Fu, Yuanheng Zhu, Dongbin Zhao
Abstract: Diplomacy is a complex multiplayer game that requires both cooperation and competition, posing significant challenges for AI systems. Traditional methods rely on equilibrium search to generate extensive game data for training, which demands substantial computational resources. Large Language Models (LLMs) offer a promising alternative, leveraging pre-trained knowledge to achieve strong performance with relatively small-scale fine-tuning. However, applying LLMs to Diplomacy remains challenging due to the exponential growth of possible action combinations and the intricate strategic interactions among players. To address this challenge, we propose DipLLM, a fine-tuned LLM-based agent that learns equilibrium policies for Diplomacy. DipLLM employs an autoregressive factorization framework to simplify the complex task of multi-unit action assignment into a sequence of unit-level decisions. By defining an equilibrium policy within this framework as the learning objective, we fine-tune the model using only 1.5% of the data required by the state-of-the-art Cicero model, surpassing its performance. Our results demonstrate the potential of fine-tuned LLMs for tackling complex strategic decision-making in multiplayer games.
Authors: Eltayeb Ahmed, Uljad Berdica, Martha Elliott, Danijela Horak, Jakob N. Foerster
Abstract: Obtaining multiple meaningfully diverse, high quality samples from Large Language Models for a fixed prompt remains an open challenge. Current methods for increasing diversity often only operate at the token-level, paraphrasing the same response. This is problematic because it leads to poor exploration on reasoning problems and to unengaging, repetitive conversational agents. To address this we propose Intent Factored Generation (IFG), factorising the sampling process into two stages. First, we sample a semantically dense intent, e.g., a summary or keywords. Second, we sample the final response conditioning on both the original prompt and the intent from the first stage. This allows us to use a higher temperature during the intent step to promote conceptual diversity, and a lower temperature during the final generation to ensure the outputs are coherent and self-consistent. Additionally, we find that prompting the model to explicitly state its intent for each step of the chain-of-thought before generating the step is beneficial for reasoning tasks. We demonstrate our method's effectiveness across a diverse set of tasks. We show this method improves both pass@k and Reinforcement Learning from Verifier Feedback on maths and code tasks. For instruction-tuning, we combine IFG with Direct Preference Optimisation to increase conversational diversity without sacrificing reward. Finally, we achieve higher diversity while maintaining the quality of generations on a general language modelling task, using a new dataset of reader comments and news articles that we collect and open-source. In summary, we present a simple method of increasing the sample diversity of LLMs while maintaining performance. This method can be implemented by changing the prompt and varying the temperature during generation, making it easy to integrate into many algorithms for gains across various applications.
Authors: Maik Dannecker, Vasiliki Sideri-Lampretsa, Sophie Starck, Angeline Mihailov, Mathieu Milh, Nadine Girard, Guillaume Auzias, Daniel Rueckert
Abstract: Magnetic resonance imaging of fetal and neonatal brains reveals rapid neurodevelopment marked by substantial anatomical changes unfolding within days. Studying this critical stage of the developing human brain, therefore, requires accurate brain models-referred to as atlases-of high spatial and temporal resolution. To meet these demands, established traditional atlases and recently proposed deep learning-based methods rely on large and comprehensive datasets. This poses a major challenge for studying brains in the presence of pathologies for which data remains scarce. We address this limitation with CINeMA (Conditional Implicit Neural Multi-Modal Atlas), a novel framework for creating high-resolution, spatio-temporal, multimodal brain atlases, suitable for low-data settings. Unlike established methods, CINeMA operates in latent space, avoiding compute-intensive image registration and reducing atlas construction times from days to minutes. Furthermore, it enables flexible conditioning on anatomical features including GA, birth age, and pathologies like ventriculomegaly (VM) and agenesis of the corpus callosum (ACC). CINeMA supports downstream tasks such as tissue segmentation and age prediction whereas its generative properties enable synthetic data creation and anatomically informed data augmentation. Surpassing state-of-the-art methods in accuracy, efficiency, and versatility, CINeMA represents a powerful tool for advancing brain research. We release the code and atlases at https://github.com/m-dannecker/CINeMA.
Authors: Vahan Arsenyan, Elen Vardanyan, Arnak Dalalyan
Abstract: Generative modeling aims to produce new random examples from an unknown target distribution, given access to a finite collection of examples. Among the leading approaches, denoising diffusion probabilistic models (DDPMs) construct such examples by mapping a Brownian motion via a diffusion process driven by an estimated score function. In this work, we first provide empirical evidence that DDPMs are robust to constant-variance noise in the score evaluations. We then establish finite-sample guarantees in Wasserstein-2 distance that exhibit two key features: (i) they characterize and quantify the robustness of DDPMs to noisy score estimates, and (ii) they achieve faster convergence rates than previously known results. Furthermore, we observe that the obtained rates match those known in the Gaussian case, implying their optimality.
Authors: Imanol Miranda, Ander Salaberria, Eneko Agirre, Gorka Azkune
Abstract: Dual encoder Vision-Language Models (VLM) such as CLIP are widely used for image-text retrieval tasks. However, those models struggle with compositionality, showing a bag-of-words-like behavior that limits their retrieval performance. Many different training approaches have been proposed to improve the vision-language compositionality capabilities of those models. In comparison, inference-time techniques have received little attention. In this paper, we propose to add simple structure at inference, where, given an image and a caption: i) we divide the image into different smaller crops, ii) we extract text segments, capturing objects, attributes and relations, iii) using a VLM, we find the image crops that better align with text segments obtaining matches, and iv) we compute the final image-text similarity aggregating the individual similarities of the matches. Based on various popular dual encoder VLMs, we evaluate our approach in controlled and natural datasets for VL compositionality. We find that our approach consistently improves the performance of evaluated VLMs without any training, which shows the potential of inference-time techniques. The results are especially good for attribute-object binding as shown in the controlled dataset. As a result of an extensive analysis: i) we show that processing image crops is actually essential for the observed gains in performance, and ii) we identify specific areas to further improve inference-time approaches.
Authors: Alexander Lobashev, Assel Yermekova, Maria Larchenko
Abstract: This paper introduces Factorized MKL-VC, a training-free modification for kNN-VC pipeline. In contrast with original pipeline, our algorithm performs high quality any-to-any cross-lingual voice conversion with only 5 second of reference audio. MKL-VC replaces kNN regression with a factorized optimal transport map in WavLM embedding subspaces, derived from Monge-Kantorovich Linear solution. Factorization addresses non-uniform variance across dimensions, ensuring effective feature transformation. Experiments on LibriSpeech and FLEURS datasets show MKL-VC significantly improves content preservation and robustness with short reference audio, outperforming kNN-VC. MKL-VC achieves performance comparable to FACodec, especially in cross-lingual voice conversion domain.
Authors: Pierre Vernimmen, Fran\c{c}ois Glineur
Abstract: This work assesses both empirically and theoretically, using the performance estimation methodology, how robust different first-order optimization methods are when subject to relative inexactness in their gradient computations. Relative inexactness occurs, for example, when compressing the gradient using fewer bits of information, which happens when dealing with large-scale problems on GPUs. Three major families of methods are analyzed: constant step gradient descent, long-step methods, and accelerated methods. The latter two are first shown to be theoretically not robust to inexactness. Then, a semi-heuristic shortening factor is introduced to improve their theoretical guarantees. All methods are subsequently tested on a concrete inexact problem, with two different types of relative inexactness, and it is observed that both accelerated methods are much more robust than expected, and that the shortening factor significantly helps the long-step methods. In the end, all shortened methods appear to be promising, even in this inexact setting.
Authors: Giulia Preti, Gianmarco De Francisci Morales, Matteo Riondato
Abstract: We introduce novel null models for assessing the results obtained from observed binary transactional and sequence datasets, using statistical hypothesis testing. Our null models maintain more properties of the observed dataset than existing ones. Specifically, they preserve the Bipartite Joint Degree Matrix of the bipartite (multi-)graph corresponding to the dataset, which ensures that the number of caterpillars, i.e., paths of length three, is preserved, in addition to other properties considered by other models. We describe Alice, a suite of Markov chain Monte Carlo algorithms for sampling datasets from our null models, based on a carefully defined set of states and efficient operations to move between them. The results of our experimental evaluation show that Alice mixes fast and scales well, and that our null model finds different significant results than ones previously considered in the literature.
Authors: Shuai Li, Azarakhsh Keipour, Sicong Zhao, Srinath Rajagopalan, Charles Swan, Kostas E. Bekris
Abstract: Warehouse automation plays a pivotal role in enhancing operational efficiency, minimizing costs, and improving resilience to workforce variability. While prior research has demonstrated the potential of machine learning (ML) models to increase picking success rates in large-scale robotic fleets by prioritizing high-probability picks and packages, these efforts primarily focused on predicting success probabilities for picks sampled using heuristic methods. Limited attention has been given, however, to leveraging data-driven approaches to directly optimize sampled picks for better performance at scale. In this study, we propose an ML-based framework that predicts transform adjustments as well as improving the selection of suction cups for multi-suction end effectors for sampled picks to enhance their success probabilities. The framework was integrated and evaluated in test workcells that resemble the operations of Amazon Robotics' Robot Induction (Robin) fleet, which is used for package manipulation. Evaluated on over 2 million picks, the proposed method achieves a 20\% reduction in pick failure rates compared to a heuristic-based pick sampling baseline, demonstrating its effectiveness in large-scale warehouse automation scenarios.
Authors: Taulant Koka, Manolis C. Tsakiris, Benjam\'in B\'ejar Haro, Michael Muma
Abstract: Cross-channel unlabeled sensing addresses the problem of recovering a multi-channel signal from measurements that were shuffled across channels. This work expands the cross-channel unlabeled sensing framework to signals that lie in a union of subspaces. The extension allows for handling more complex signal structures and broadens the framework to tasks like compressed sensing. These mismatches between samples and channels often arise in applications such as whole-brain calcium imaging of freely moving organisms or multi-target tracking. We improve over previous models by deriving tighter bounds on the required number of samples for unique reconstruction, while supporting more general signal types. The approach is validated through an application in whole-brain calcium imaging, where organism movements disrupt sample-to-neuron mappings. This demonstrates the utility of our framework in real-world settings with imprecise sample-channel associations, achieving accurate signal reconstruction.
Authors: Wenxuan Wu, Shuai Wang, Xixin Wu, Helen Meng, Haizhou Li
Abstract: Audio-visual target speaker extraction (AV-TSE) models primarily rely on target visual cues to isolate the target speaker's voice from others. We know that humans leverage linguistic knowledge, such as syntax and semantics, to support speech perception. Inspired by this, we explore the potential of pre-trained speech-language models (PSLMs) and pre-trained language models (PLMs) as auxiliary knowledge sources for AV-TSE. In this study, we propose incorporating the linguistic constraints from PSLMs or PLMs for the AV-TSE model as additional supervision signals. Without introducing any extra computational cost during inference, the proposed approach consistently improves speech quality and intelligibility. Furthermore, we evaluate our method in multi-language settings and visual cue-impaired scenarios and show robust performance gains.
Authors: Peter Vieting, Maximilian Kannen, Benedikt Hilmes, Ralf Schl\"uter, Hermann Ney
Abstract: Neural front-ends are an appealing alternative to traditional, fixed feature extraction pipelines for automatic speech recognition (ASR) systems since they can be directly trained to fit the acoustic model. However, their performance often falls short compared to classical methods, which we show is largely due to their increased susceptibility to overfitting. This work therefore investigates regularization methods for training ASR models with learnable feature extraction front-ends. First, we examine audio perturbation methods and show that larger relative improvements can be obtained for learnable features. Additionally, we identify two limitations in the standard use of SpecAugment for these front-ends and propose masking in the short time Fourier transform (STFT)-domain as a simple but effective modification to address these challenges. Finally, integrating both regularization approaches effectively closes the performance gap between traditional and learnable features.
Authors: Tonghe Wang, Yining Feng, Xiaofeng Yang
Abstract: Purpose: In high-dose-rate (HDR) prostate brachytherapy procedures, the pattern of needle placement solely relies on physician experience. We investigated the feasibility of using reinforcement learning (RL) to provide needle positions and dwell times based on patient anatomy during pre-planning stage. This approach would reduce procedure time and ensure consistent plan quality. Materials and Methods: We train a RL agent to adjust the position of one selected needle and all the dwell times on it to maximize a pre-defined reward function after observing the environment. After adjusting, the RL agent then moves on to the next needle, until all needles are adjusted. Multiple rounds are played by the agent until the maximum number of rounds is reached. Plan data from 11 prostate HDR boost patients (1 for training, and 10 for testing) treated in our clinic were included in this study. The dosimetric metrics and the number of used needles of RL plan were compared to those of the clinical results (ground truth). Results: On average, RL plans and clinical plans have very similar prostate coverage (Prostate V100) and Rectum D2cc (no statistical significance), while RL plans have less prostate hotspot (Prostate V150) and Urethra D20% plans with statistical significance. Moreover, RL plans use 2 less needles than clinical plan on average. Conclusion: We present the first study demonstrating the feasibility of using reinforcement learning to autonomously generate clinically practical HDR prostate brachytherapy plans. This RL-based method achieved equal or improved plan quality compared to conventional clinical approaches while requiring fewer needles. With minimal data requirements and strong generalizability, this approach has substantial potential to standardize brachytherapy planning, reduce clinical variability, and enhance patient outcomes.
Authors: Chengpeng Li, Zhengyang Tang, Ziniu Li, Mingfeng Xue, Keqin Bao, Tian Ding, Ruoyu Sun, Benyou Wang, Xiang Wang, Junyang Lin, Dayiheng Liu
Abstract: Large Reasoning Models (LRMs) like o1 and DeepSeek-R1 have shown remarkable progress in natural language reasoning with long chain-of-thought (CoT), yet they remain inefficient or inaccurate when handling complex mathematical operations. Addressing these limitations through computational tools (e.g., computation libraries and symbolic solvers) is promising, but it introduces a technical challenge: Code Interpreter (CI) brings external knowledge beyond the model's internal text representations, thus the direct combination is not efficient. This paper introduces CoRT, a post-training framework for teaching LRMs to leverage CI effectively and efficiently. As a first step, we address the data scarcity issue by synthesizing code-integrated reasoning data through Hint-Engineering, which strategically inserts different hints at appropriate positions to optimize LRM-CI interaction. We manually create 30 high-quality samples, upon which we post-train models ranging from 1.5B to 32B parameters, with supervised fine-tuning, rejection fine-tuning and reinforcement learning. Our experimental results demonstrate that Hint-Engineering models achieve 4\% and 8\% absolute improvements on DeepSeek-R1-Distill-Qwen-32B and DeepSeek-R1-Distill-Qwen-1.5B respectively, across five challenging mathematical reasoning datasets. Furthermore, Hint-Engineering models use about 30\% fewer tokens for the 32B model and 50\% fewer tokens for the 1.5B model compared with the natural language models. The models and code are available at https://github.com/ChengpengLi1003/CoRT.
Authors: Dany Lauzon, Julien Straubhaar, Philippe Renard
Abstract: The simulation of discrete karst networks presents a significant challenge due to the complexity of the physicochemical processes occurring within various geological and hydrogeological contexts over extended periods. This complex interplay leads to a wide variety of karst network patterns, each intricately linked to specific hydrogeological conditions. We explore a novel approach that represents karst networks as graphs and applies graph generative models (deep learning techniques) to capture the intricate nature of karst environments. In this representation, nodes retain spatial information and properties, while edges signify connections between nodes. Our generative process consists of two main steps. First, we utilize graph recurrent neural networks (GraphRNN) to learn the topological distribution of karst networks. GraphRNN decomposes the graph simulation into a sequential generation of nodes and edges, informed by previously generated structures. Second, we employ denoising diffusion probabilistic models on graphs (G-DDPM) to learn node features (spatial coordinates and other properties). G-DDPMs enable the generation of nodes features on the graphs produced by the GraphRNN that adhere to the learned statistical properties by sampling from the derived probability distribution, ensuring that the generated graphs are realistic and capture the essential features of the original data. We test our approach using real-world karst networks and compare generated subgraphs with actual subgraphs from the database, by using geometry and topology metrics. Our methodology allows stochastic simulation of discrete karst networks across various types of formations, a useful tool for studying the behavior of physical processes such as flow and transport.
Authors: Md. Yeasin Rahat, Rajan Das Gupta, Nur Raisa Rahman, Sudipto Roy Pritom, Samiur Rahman Shakir, Md Imrul Hasan Showmick, Md. Jakir Hossen
Abstract: The prediction of foreign exchange rates, such as the US Dollar (USD) to Bangladeshi Taka (BDT), plays a pivotal role in global financial markets, influencing trade, investments, and economic stability. This study leverages historical USD/BDT exchange rate data from 2018 to 2023, sourced from Yahoo Finance, to develop advanced machine learning models for accurate forecasting. A Long Short-Term Memory (LSTM) neural network is employed, achieving an exceptional accuracy of 99.449%, a Root Mean Square Error (RMSE) of 0.9858, and a test loss of 0.8523, significantly outperforming traditional methods like ARIMA (RMSE 1.342). Additionally, a Gradient Boosting Classifier (GBC) is applied for directional prediction, with backtesting on a $10,000 initial capital revealing a 40.82% profitable trade rate, though resulting in a net loss of $20,653.25 over 49 trades. The study analyzes historical trends, showing a decline in BDT/USD rates from 0.012 to 0.009, and incorporates normalized daily returns to capture volatility. These findings highlight the potential of deep learning in forex forecasting, offering traders and policymakers robust tools to mitigate risks. Future work could integrate sentiment analysis and real-time economic indicators to further enhance model adaptability in volatile markets.
Authors: Neta Glazer, Aviv Navon, Yael Segal, Aviv Shamsian, Hilit Segev, Asaf Buchnick, Menachem Pirchi, Gil Hetz, Joseph Keshet
Abstract: Recent advances in Text-to-Speech (TTS) have enabled highly natural speech synthesis, yet integrating speech with complex background environments remains challenging. We introduce UmbraTTS, a flow-matching based TTS model that jointly generates both speech and environmental audio, conditioned on text and acoustic context. Our model allows fine-grained control over background volume and produces diverse, coherent, and context-aware audio scenes. A key challenge is the lack of data with speech and background audio aligned in natural context. To overcome the lack of paired training data, we propose a self-supervised framework that extracts speech, background audio, and transcripts from unannotated recordings. Extensive evaluations demonstrate that UmbraTTS significantly outperformed existing baselines, producing natural, high-quality, environmentally aware audios.
Authors: Zheng Zhao, Clara Vania, Subhradeep Kayal, Naila Khan, Shay B. Cohen, Emine Yilmaz
Abstract: Large language models (LLMs) have advanced conversational AI assistants. However, systematically evaluating how well these assistants apply personalization--adapting to individual user preferences while completing tasks--remains challenging. Existing personalization benchmarks focus on chit-chat, non-conversational tasks, or narrow domains, failing to capture the complexities of personalized task-oriented assistance. To address this, we introduce PersonaLens, a comprehensive benchmark for evaluating personalization in task-oriented AI assistants. Our benchmark features diverse user profiles equipped with rich preferences and interaction histories, along with two specialized LLM-based agents: a user agent that engages in realistic task-oriented dialogues with AI assistants, and a judge agent that employs the LLM-as-a-Judge paradigm to assess personalization, response quality, and task success. Through extensive experiments with current LLM assistants across diverse tasks, we reveal significant variability in their personalization capabilities, providing crucial insights for advancing conversational AI systems.
Authors: Sushant Gautam, Michael A. Riegler, P{\aa}l Halvorsen
Abstract: Medical Visual Question Answering (MedVQA) is a promising field for developing clinical decision support systems, yet progress is often limited by the available datasets, which can lack clinical complexity and visual diversity. To address these gaps, we introduce Kvasir-VQA-x1, a new, large-scale dataset for gastrointestinal (GI) endoscopy. Our work significantly expands upon the original Kvasir-VQA by incorporating 159,549 new question-answer pairs that are designed to test deeper clinical reasoning. We developed a systematic method using large language models to generate these questions, which are stratified by complexity to better assess a model's inference capabilities. To ensure our dataset prepares models for real-world clinical scenarios, we have also introduced a variety of visual augmentations that mimic common imaging artifacts. The dataset is structured to support two main evaluation tracks: one for standard VQA performance and another to test model robustness against these visual perturbations. By providing a more challenging and clinically relevant benchmark, Kvasir-VQA-x1 aims to accelerate the development of more reliable and effective multimodal AI systems for use in clinical settings. The dataset is fully accessible and adheres to FAIR data principles, making it a valuable resource for the wider research community. Code and data: https://github.com/Simula/Kvasir-VQA-x1 and https://huggingface.co/datasets/SimulaMet/Kvasir-VQA-x1
URLs: https://github.com/Simula/Kvasir-VQA-x1, https://huggingface.co/datasets/SimulaMet/Kvasir-VQA-x1
Authors: Mido Assran, Adrien Bardes, David Fan, Quentin Garrido, Russell Howes, Mojtaba, Komeili, Matthew Muckley, Ammar Rizvi, Claire Roberts, Koustuv Sinha, Artem Zholus, Sergio Arnaud, Abha Gejji, Ada Martin, Francois Robert Hogan, Daniel Dugas, Piotr Bojanowski, Vasil Khalidov, Patrick Labatut, Francisco Massa, Marc Szafraniec, Kapil Krishnakumar, Yong Li, Xiaodong Ma, Sarath Chandar, Franziska Meier, Yann LeCun, Michael Rabbat, Nicolas Ballas
Abstract: A major challenge for modern AI is to learn to understand the world and learn to act largely by observation. This paper explores a self-supervised approach that combines internet-scale video data with a small amount of interaction data (robot trajectories), to develop models capable of understanding, predicting, and planning in the physical world. We first pre-train an action-free joint-embedding-predictive architecture, V-JEPA 2, on a video and image dataset comprising over 1 million hours of internet video. V-JEPA 2 achieves strong performance on motion understanding (77.3 top-1 accuracy on Something-Something v2) and state-of-the-art performance on human action anticipation (39.7 recall-at-5 on Epic-Kitchens-100) surpassing previous task-specific models. Additionally, after aligning V-JEPA 2 with a large language model, we demonstrate state-of-the-art performance on multiple video question-answering tasks at the 8 billion parameter scale (e.g., 84.0 on PerceptionTest, 76.9 on TempCompass). Finally, we show how self-supervised learning can be applied to robotic planning tasks by post-training a latent action-conditioned world model, V-JEPA 2-AC, using less than 62 hours of unlabeled robot videos from the Droid dataset. We deploy V-JEPA 2-AC zero-shot on Franka arms in two different labs and enable picking and placing of objects using planning with image goals. Notably, this is achieved without collecting any data from the robots in these environments, and without any task-specific training or reward. This work demonstrates how self-supervised learning from web-scale data and a small amount of robot interaction data can yield a world model capable of planning in the physical world.
Authors: Benno Krojer, Mojtaba Komeili, Candace Ross, Quentin Garrido, Koustuv Sinha, Nicolas Ballas, Mahmoud Assran
Abstract: Existing benchmarks for assessing the spatio-temporal understanding and reasoning abilities of video language models are susceptible to score inflation due to the presence of shortcut solutions based on superficial visual or textual cues. This paper mitigates the challenges in accurately assessing model performance by introducing the Minimal Video Pairs (MVP) benchmark, a simple shortcut-aware video QA benchmark for assessing the physical understanding of video language models. The benchmark is comprised of 55K high-quality multiple-choice video QA examples focusing on physical world understanding. Examples are curated from nine video data sources, spanning first-person egocentric and exocentric videos, robotic interaction data, and cognitive science intuitive physics benchmarks. To mitigate shortcut solutions that rely on superficial visual or textual cues and biases, each sample in MVP has a minimal-change pair -- a visually similar video accompanied by an identical question but an opposing answer. To answer a question correctly, a model must provide correct answers for both examples in the minimal-change pair; as such, models that solely rely on visual or textual biases would achieve below random performance. Human performance on MVP is 92.9\%, while the best open-source state-of-the-art video-language model achieves 40.2\% compared to random performance at 25\%.
Authors: Ron Yosef, Moran Yanuka, Yonatan Bitton, Dani Lischinski
Abstract: Text-guided image editing, fueled by recent advancements in generative AI, is becoming increasingly widespread. This trend highlights the need for a comprehensive framework to verify text-guided edits and assess their quality. To address this need, we introduce EditInspector, a novel benchmark for evaluation of text-guided image edits, based on human annotations collected using an extensive template for edit verification. We leverage EditInspector to evaluate the performance of state-of-the-art (SoTA) vision and language models in assessing edits across various dimensions, including accuracy, artifact detection, visual quality, seamless integration with the image scene, adherence to common sense, and the ability to describe edit-induced changes. Our findings indicate that current models struggle to evaluate edits comprehensively and frequently hallucinate when describing the changes. To address these challenges, we propose two novel methods that outperform SoTA models in both artifact detection and difference caption generation.
Authors: Wenbo Zhang, Tianrun Hu, Yanyuan Qiao, Hanbo Zhang, Yuchu Qin, Yang Li, Jiajun Liu, Tao Kong, Lingqiao Liu, Xiao Ma
Abstract: We present Chain-of-Action (CoA), a novel visuo-motor policy paradigm built upon Trajectory Autoregressive Modeling. Unlike conventional approaches that predict next step action(s) forward, CoA generates an entire trajectory by explicit backward reasoning with task-specific goals through an action-level Chain-of-Thought (CoT) process. This process is unified within a single autoregressive structure: (1) the first token corresponds to a stable keyframe action that encodes the task-specific goals; and (2) subsequent action tokens are generated autoregressively, conditioned on the initial keyframe and previously predicted actions. This backward action reasoning enforces a global-to-local structure, allowing each local action to be tightly constrained by the final goal. To further realize the action reasoning structure, CoA incorporates four complementary designs: continuous action token representation; dynamic stopping for variable-length trajectory generation; reverse temporal ensemble; and multi-token prediction to balance action chunk modeling with global structure. As a result, CoA gives strong spatial generalization capabilities while preserving the flexibility and simplicity of a visuo-motor policy. Empirically, we observe CoA achieves the state-of-the-art performance across 60 RLBench tasks and 8 real-world manipulation tasks.
Authors: Jaewon Min, Jin Hyeon Kim, Paul Hyunbin Cho, Jaeeun Lee, Jihye Park, Minkyu Park, Sangpil Kim, Hyunhee Park, Seungryong Kim
Abstract: Image restoration aims to recover degraded images. However, existing diffusion-based restoration methods, despite great success in natural image restoration, often struggle to faithfully reconstruct textual regions in degraded images. Those methods frequently generate plausible but incorrect text-like patterns, a phenomenon we refer to as text-image hallucination. In this paper, we introduce Text-Aware Image Restoration (TAIR), a novel restoration task that requires the simultaneous recovery of visual contents and textual fidelity. To tackle this task, we present SA-Text, a large-scale benchmark of 100K high-quality scene images densely annotated with diverse and complex text instances. Furthermore, we propose a multi-task diffusion framework, called TeReDiff, that integrates internal features from diffusion models into a text-spotting module, enabling both components to benefit from joint training. This allows for the extraction of rich text representations, which are utilized as prompts in subsequent denoising steps. Extensive experiments demonstrate that our approach consistently outperforms state-of-the-art restoration methods, achieving significant gains in text recognition accuracy. See our project page: https://cvlab-kaist.github.io/TAIR/
Authors: Chieh Hubert Lin, Zhaoyang Lv, Songyin Wu, Zhen Xu, Thu Nguyen-Phuoc, Hung-Yu Tseng, Julian Straub, Numair Khan, Lei Xiao, Ming-Hsuan Yang, Yuheng Ren, Richard Newcombe, Zhao Dong, Zhengqin Li
Abstract: We introduce the Deformable Gaussian Splats Large Reconstruction Model (DGS-LRM), the first feed-forward method predicting deformable 3D Gaussian splats from a monocular posed video of any dynamic scene. Feed-forward scene reconstruction has gained significant attention for its ability to rapidly create digital replicas of real-world environments. However, most existing models are limited to static scenes and fail to reconstruct the motion of moving objects. Developing a feed-forward model for dynamic scene reconstruction poses significant challenges, including the scarcity of training data and the need for appropriate 3D representations and training paradigms. To address these challenges, we introduce several key technical contributions: an enhanced large-scale synthetic dataset with ground-truth multi-view videos and dense 3D scene flow supervision; a per-pixel deformable 3D Gaussian representation that is easy to learn, supports high-quality dynamic view synthesis, and enables long-range 3D tracking; and a large transformer network that achieves real-time, generalizable dynamic scene reconstruction. Extensive qualitative and quantitative experiments demonstrate that DGS-LRM achieves dynamic scene reconstruction quality comparable to optimization-based methods, while significantly outperforming the state-of-the-art predictive dynamic reconstruction method on real-world examples. Its predicted physically grounded 3D deformation is accurate and can readily adapt for long-range 3D tracking tasks, achieving performance on par with state-of-the-art monocular video 3D tracking methods.
Authors: Santiago Gonzalez, Xin Qiu, Risto Miikkulainen
Abstract: Evolutionary computation can be used to optimize several different aspects of neural network architectures. For instance, the TaylorGLO method discovers novel, customized loss functions, resulting in improved performance, faster training, and improved data utilization. A likely reason is that such functions discourage overfitting, leading to effective regularization. This paper demonstrates theoretically that this is indeed the case for TaylorGLO. Learning rule decomposition reveals that evolved loss functions balance two factors: the pull toward zero error, and a push away from it to avoid overfitting. This is a general principle that may be used to understand other regularization techniques as well (as demonstrated in this paper for label smoothing). The theoretical analysis leads to a constraint that can be utilized to find more effective loss functions in practice; the mechanism also results in networks that are more robust (as demonstrated in this paper with adversarial inputs). The analysis in this paper thus constitutes a first step towards understanding regularization, and demonstrates the power of evolutionary neural architecture search in general.
Authors: Xuan Zhang, Limei Wang, Jacob Helwig, Youzhi Luo, Cong Fu, Yaochen Xie, Meng Liu, Yuchao Lin, Zhao Xu, Keqiang Yan, Keir Adams, Maurice Weiler, Xiner Li, Tianfan Fu, Yucheng Wang, Alex Strasser, Haiyang Yu, YuQing Xie, Xiang Fu, Shenglong Xu, Yi Liu, Yuanqi Du, Alexandra Saxton, Hongyi Ling, Hannah Lawrence, Hannes St\"ark, Shurui Gui, Carl Edwards, Nicholas Gao, Adriana Ladera, Tailin Wu, Elyssa F. Hofgard, Aria Mansouri Tehrani, Rui Wang, Ameya Daigavane, Montgomery Bohde, Jerry Kurtin, Qian Huang, Tuong Phung, Minkai Xu, Chaitanya K. Joshi, Simon V. Mathis, Kamyar Azizzadenesheli, Ada Fang, Al\'an Aspuru-Guzik, Erik Bekkers, Michael Bronstein, Marinka Zitnik, Anima Anandkumar, Stefano Ermon, Pietro Li\`o, Rose Yu, Stephan G\"unnemann, Jure Leskovec, Heng Ji, Jimeng Sun, Regina Barzilay, Tommi Jaakkola, Connor W. Coley, Xiaoning Qian, Xiaofeng Qian, Tess Smidt, Shuiwang Ji
Abstract: Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating, and enabling our understanding of natural phenomena at a wide range of spatial and temporal scales, giving rise to a new area of research known as AI for science (AI4Science). Being an emerging research paradigm, AI4Science is unique in that it is an enormous and highly interdisciplinary area. Thus, a unified and technical treatment of this field is needed yet challenging. This work aims to provide a technically thorough account of a subarea of AI4Science; namely, AI for quantum, atomistic, and continuum systems. These areas aim at understanding the physical world from the subatomic (wavefunctions and electron density), atomic (molecules, proteins, materials, and interactions), to macro (fluids, climate, and subsurface) scales and form an important subarea of AI4Science. A unique advantage of focusing on these areas is that they largely share a common set of challenges, thereby allowing a unified and foundational treatment. A key common challenge is how to capture physics first principles, especially symmetries, in natural systems by deep learning methods. We provide an in-depth yet intuitive account of techniques to achieve equivariance to symmetry transformations. We also discuss other common technical challenges, including explainability, out-of-distribution generalization, knowledge transfer with foundation and large language models, and uncertainty quantification. To facilitate learning and education, we provide categorized lists of resources that we found to be useful. We strive to be thorough and unified and hope this initial effort may trigger more community interests and efforts to further advance AI4Science.
Authors: Han Bao
Abstract: Contrastive learning is a self-supervised representation learning framework, where two positive views generated through data augmentation are made similar by an attraction force in a data representation space, while a repulsive force makes them far from negative examples. Non-contrastive learning, represented by BYOL and SimSiam, further gets rid of negative examples and improves computational efficiency. While learned representations may collapse into a single point due to the lack of the repulsive force at first sight, Tian et al. (2021) revealed through the learning dynamics analysis that the representations can avoid collapse if data augmentation is sufficiently stronger than regularization. However, their analysis does not take into account commonly-used feature normalization, a normalizer before measuring the similarity of representations, and hence excessively strong regularization may collapse the dynamics, which is an unnatural behavior under the presence of feature normalization. Therefore, we extend the previous theory based on the L2 loss by considering the cosine loss, which involves feature normalization. We show that the cosine loss induces sixth-order dynamics (while the L2 loss induces a third-order one), in which a stable equilibrium dynamically emerges even if there are only collapsed solutions with given initial parameters. Thus, we offer a new understanding that feature normalization plays an important role in robustly preventing the dynamics collapse.
Authors: Jingxuan Zhu, Alec Koppel, Alvaro Velasquez, Ji Liu
Abstract: In decentralized cooperative multi-armed bandits (MAB), each agent observes a distinct stream of rewards, and seeks to exchange information with others to select a sequence of arms so as to minimize its regret. Agents in the cooperative setting can outperform a single agent running a MAB method such as Upper-Confidence Bound (UCB) independently. In this work, we study how to recover such salient behavior when an unknown fraction of the agents can be Byzantine, that is, communicate arbitrarily wrong information in the form of reward mean-estimates or confidence sets. This framework can be used to model attackers in computer networks, instigators of offensive content into recommender systems, or manipulators of financial markets. Our key contribution is the development of a fully decentralized resilient upper confidence bound (UCB) algorithm that fuses an information mixing step among agents with a truncation of inconsistent and extreme values. This truncation step enables us to establish that the performance of each normal agent is no worse than the classic single-agent UCB1 algorithm in terms of regret, and more importantly, the cumulative regret of all normal agents is strictly better than the non-cooperative case, provided that each agent has at least 3f+1 neighbors where f is the maximum possible Byzantine agents in each agent's neighborhood. Extensions to time-varying neighbor graphs, and minimax lower bounds are further established on the achievable regret. Experiments corroborate the merits of this framework in practice.
Authors: Ahmad Rahimi, Po-Chien Luan, Yuejiang Liu, Frano Raji\v{c}, Alexandre Alahi
Abstract: Modeling spatial-temporal interactions among neighboring agents is at the heart of multi-agent problems such as motion forecasting and crowd navigation. Despite notable progress, it remains unclear to which extent modern representations can capture the causal relationships behind agent interactions. In this work, we take an in-depth look at the causal awareness of these representations, from computational formalism to real-world practice. First, we cast doubt on the notion of non-causal robustness studied in the recent CausalAgents benchmark. We show that recent representations are already partially resilient to perturbations of non-causal agents, and yet modeling indirect causal effects involving mediator agents remains challenging. To address this challenge, we introduce a metric learning approach that regularizes latent representations with causal annotations. Our controlled experiments show that this approach not only leads to higher degrees of causal awareness but also yields stronger out-of-distribution robustness. To further operationalize it in practice, we propose a sim-to-real causal transfer method via cross-domain multi-task learning. Experiments on pedestrian datasets show that our method can substantially boost generalization, even in the absence of real-world causal annotations. We hope our work provides a new perspective on the challenges and pathways towards causally-aware representations of multi-agent interactions. Our code is available at https://github.com/vita-epfl/CausalSim2Real.
Authors: Divyansh Singhvi, Diganta Misra, Andrej Erkelens, Raghav Jain, Isabel Papadimitriou, Naomi Saphra
Abstract: Language is an intricately structured system, and a key goal of NLP interpretability is to provide methodological insights for understanding how language models represent this structure internally. In this paper, we use Shapley Taylor interaction indices (STII) in order to examine how language and speech models internally relate and structure their inputs. Pairwise Shapley interactions measure how much two inputs work together to influence model outputs beyond if we linearly added their independent influences, providing a view into how models encode structural interactions between inputs. We relate the interaction patterns in models to three underlying linguistic structures: syntactic structure, non-compositional semantics, and phonetic coarticulation. We find that autoregressive text models encode interactions that correlate with the syntactic proximity of inputs, and that both autoregressive and masked models encode nonlinear interactions in idiomatic phrases with non-compositional semantics. Our speech results show that inputs are more entangled for pairs where a neighboring consonant is likely to influence a vowel or approximant, showing that models encode the phonetic interaction needed for extracting discrete phonemic representations.
Authors: Aditya Shankar, J\'er\'emie Decouchant, Dimitra Gkorou, Rihan Hai, Lydia Y. Chen
Abstract: Vertical federated learning (VFL) is a promising area for time series forecasting in many applications, such as healthcare and manufacturing. Critical challenges to address include data privacy and over-fitting on small and noisy datasets during both training and inference. Additionally, such forecasting models must scale well with the number of parties while ensuring strong convergence and low-tuning complexity. We address these challenges and propose ``Secret-shared Time Series Forecasting with VFL'' (STV), a novel framework with the following key features: i) a privacy-preserving algorithm for forecasting with SARIMAX and autoregressive trees on vertically-partitioned data; ii) decentralised forecasting using secret sharing and multi-party computation; and iii) novel N-party algorithms for matrix multiplication and inverse operations for exact parameter optimization, giving strong convergence with minimal tuning complexity. We evaluate on six representative datasets from public and industry-specific contexts. Results demonstrate that STV's forecasting accuracy is comparable to those of centralized approaches. Our exact optimization outperforms centralized methods, including state-of-the-art diffusion models and long-short-term memory, by 23.81% on forecasting accuracy. We also evaluate scalability by examining the communication costs of exact and iterative optimization to navigate the choice between the two. STV's code and supplementary material is available online: https://github.com/adis98/STV.
Authors: Carla Schenker, Xiulin Wang, David Horner, Morten A. Rasmussen, Evrim Acar
Abstract: Data fusion models based on Coupled Matrix and Tensor Factorizations (CMTF) have been effective tools for joint analysis of data from multiple sources. While the vast majority of CMTF models are based on the strictly multilinear CANDECOMP/PARAFAC (CP) tensor model, recently also the more flexible PARAFAC2 model has been integrated into CMTF models. PARAFAC2 tensor models can handle irregular/ragged tensors and have shown to be especially useful for modelling dynamic data with unaligned or irregular time profiles. However, existing PARAFAC2-based CMTF models have limitations in terms of possible regularizations on the factors and/or types of coupling between datasets. To address these limitations, in this paper we introduce a flexible algorithmic framework that fits PARAFAC2-based CMTF models using Alternating Optimization (AO) and the Alternating Direction Method of Multipliers (ADMM). The proposed framework allows to impose various constraints on all modes and linear couplings to other matrix-, CP- or PARAFAC2-models. Experiments on various simulated and a real dataset demonstrate the utility and versatility of the proposed framework as well as its benefits in terms of accuracy and efficiency in comparison with state-of-the-art methods.
Authors: Vedang Lad, Wes Gurnee, Max Tegmark
Abstract: We investigate the robustness of Large Language Models (LLMs) to structural interventions by deleting and swapping adjacent layers during inference. Surprisingly, models retain 72-95% of their original top-1 prediction accuracy without any fine-tuning. We find that performance degradation is not uniform across layers: interventions to the early and final layers cause the most degradation, while the model is remarkably robust to dropping middle layers. This pattern of localized sensitivity motivates our hypothesis of four stages of inference, observed across diverse model families and sizes: (1) detokenization, where local context is integrated to lift raw token embeddings into higher-level representations; (2) feature engineering, where task- and entity-specific features are iteratively refined; (3) prediction ensembling, where hidden states are aggregated into plausible next-token predictions; and (4) residual sharpening, where irrelevant features are suppressed to finalize the output distribution. Synthesizing behavioral and mechanistic evidence, we provide a framework for interpreting depth-dependent computations in LLMs.
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: Yang Pan, Clemens Hutter, Helmut B\"olcskei
Abstract: This paper is concerned with fundamental limits on the approximation of nonlinear dynamical systems. Specifically, we show that recurrent neural networks (RNNs) can approximate nonlinear systems -- that satisfy a Lipschitz property and forget past inputs fast enough -- in metric-entropy-optimal manner. As the sets of sequence-to-sequence mappings realized by the dynamical systems we consider are significantly more massive than function classes generally analyzed in approximation theory, a refined metric-entropy characterization is needed, namely in terms of order, type, and generalized dimension. We compute these quantities for the classes of exponentially- and polynomially Lipschitz fading-memory systems and show that RNNs can achieve them.
Authors: Ahmet Zahid Balc{\i}o\u{g}lu, Newton Mwai, Emil Carlsson, Fredrik D. Johansson
Abstract: For many decision-making tasks, such as precision medicine, historical data alone are insufficient to determine the right choice for a new problem instance or patient. Online algorithms like multi-armed bandits can find optimal personalized decisions but are notoriously sample-hungry. In practice, training a bandit for a new individual from scratch is often infeasible, as the number of trials required is larger than the practical number of decision points. Latent bandits offer rapid exploration and personalization beyond what context variables can reveal, provided that a latent variable model can be learned consistently. In this work, we propose an identifiable latent bandit framework that leads to optimal decision-making with a shorter exploration time than classical bandits by learning from historical records of decisions and outcomes. Our method is based on nonlinear independent component analysis that provably identifies representations from observational data sufficient to infer the optimal action in new bandit instances. We verify this strategy in simulated and semi-synthetic environments, showing substantial improvement over online and offline learning baselines when identifying conditions are satisfied.
Authors: Minheng Xiao
Abstract: Imbalanced datasets pose significant challenges in areas including neuroscience, cognitive science, and medical diagnostics, where accurately detecting minority classes is essential for robust model performance. This study addresses the issue of class imbalance, using the `Liking' label in the DEAP dataset as an example. Such imbalances are often overlooked by prior research, which typically focuses on the more balanced arousal and valence labels and predominantly uses accuracy metrics to measure model performance. To tackle this issue, we adopt numerical optimization techniques aimed at maximizing the area under the curve (AUC), thus enhancing the detection of underrepresented classes. Our approach, which begins with a linear classifier, is compared against traditional linear classifiers, including logistic regression and support vector machines (SVM). Our method significantly outperforms these models, increasing recall from 41.6\% to 79.7\% and improving the F1-score from 0.506 to 0.632. These results highlight the efficacy of AUC maximization via numerical optimization in managing imbalanced datasets, providing an effective solution for enhancing predictive accuracy in detecting minority but crucial classes in out-of-sample datasets.
Authors: Taslim Murad, Prakash Chourasia, Sarwan Ali, Imdad Ullah Khan, Murray Patterson
Abstract: Cancer is a complex disease characterized by uncontrolled cell growth. T cell receptors (TCRs), crucial proteins in the immune system, play a key role in recognizing antigens, including those associated with cancer. Recent advancements in sequencing technologies have facilitated comprehensive profiling of TCR repertoires, uncovering TCRs with potent anti-cancer activity and enabling TCR-based immunotherapies. However, analyzing these intricate biomolecules necessitates efficient representations that capture their structural and functional information. T-cell protein sequences pose unique challenges due to their relatively smaller lengths compared to other biomolecules. An image-based representation approach becomes a preferred choice for efficient embeddings, allowing for the preservation of essential details and enabling comprehensive analysis of T-cell protein sequences. In this paper, we propose to generate images from the protein sequences using the idea of Chaos Game Representation (CGR) using the Kaleidoscopic images approach. This Deep Learning Assisted Analysis of Protein Sequences Using Chaos Enhanced Kaleidoscopic Images (called DANCE) provides a unique way to visualize protein sequences by recursively applying chaos game rules around a central seed point. we perform the classification of the T cell receptors (TCRs) protein sequences in terms of their respective target cancer cells, as TCRs are known for their immune response against cancer disease. The TCR sequences are converted into images using the DANCE method. We employ deep-learning vision models to perform the classification to obtain insights into the relationship between the visual patterns observed in the generated kaleidoscopic images and the underlying protein properties. By combining CGR-based image generation with deep learning classification, this study opens novel possibilities in the protein analysis domain.
Authors: Siqiao Mu, Diego Klabjan
Abstract: Machine unlearning algorithms aim to efficiently remove data from a model without retraining it from scratch, in order to remove corrupted or outdated data or respect a user's ``right to be forgotten." Certified machine unlearning is a strong theoretical guarantee based on differential privacy that quantifies the extent to which an algorithm erases data from the model weights. In contrast to existing works in certified unlearning for convex or strongly convex loss functions, or nonconvex objectives with limiting assumptions, we propose the first, first-order, black-box (i.e., can be applied to models pretrained with vanilla gradient descent) algorithm for unlearning on general nonconvex loss functions, which unlearns by ``rewinding" to an earlier step during the learning process before performing gradient descent on the loss function of the retained data points. We prove $(\epsilon, \delta)$ certified unlearning and performance guarantees that establish the privacy-utility-complexity tradeoff of our algorithm, and we prove generalization guarantees for functions that satisfy the Polyak-Lojasiewicz inequality. Finally, we demonstrate the superior performance of our algorithm compared to existing methods, within a new experimental framework that more accurately reflects unlearning user data in practice.
Authors: Julian Carvajal Rico, Adel Alaeddini, Syed Hasib Akhter Faruqui, Susan P Fisher-Hoch, Joseph B Mccormick
Abstract: Predicting the emergence of multiple chronic conditions (MCC) is crucial for early intervention and personalized healthcare, as MCC significantly impacts patient outcomes and healthcare costs. Graph neural networks (GNNs) are effective methods for modeling complex graph data, such as those found in MCC. However, a significant challenge with GNNs is their reliance on an existing graph structure, which is not readily available for MCC. To address this challenge, we propose a novel generative framework for GNNs that constructs a representative underlying graph structure by utilizing the distribution of the data to enhance predictive analytics for MCC. Our framework employs a graph variational autoencoder (GVAE) to capture the complex relationships in patient data. This allows for a comprehensive understanding of individual health trajectories and facilitates the creation of diverse patient stochastic similarity graphs while preserving the original feature set. These variations of patient stochastic similarity graphs, generated from the GVAE decoder, are then processed by a GNN using a novel Laplacian regularization technique to refine the graph structure over time and improves the prediction accuracy of MCC. A contextual Bandit is designed to evaluate the stochastically generated graphs and identify the best-performing graph for the GNN model iteratively until model convergence. We validate the performance of the proposed contextual Bandit algorithm against $\varepsilon$-Greedy and multi-armed Bandit algorithms on a large cohort (n = 1,592) of patients with MCC. These advancements highlight the potential of the proposed approach to transform predictive healthcare analytics, enabling a more personalized and proactive approach to MCC management.
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: Roussel Desmond Nzoyem, David A. W. Barton, Tom Deakin
Abstract: Contextual Self-Modulation (CSM) (Nzoyem et al., 2025) is a potent regularization mechanism for Neural Context Flows (NCFs) which demonstrates powerful meta-learning on physical systems. However, CSM has limitations in its applicability across different modalities and in high-data regimes. In this work, we introduce two extensions: $i$CSM which expands CSM to infinite-dimensional variations by embedding the contexts into a function space, and StochasticNCF which improves scalability by providing a low-cost approximation of meta-gradient updates through a sampled set of nearest environments. These extensions are demonstrated through comprehensive experimentation on a range of tasks, including dynamical systems, computer vision challenges, and curve fitting problems. Additionally, we incorporate higher-order Taylor expansions via Taylor-Mode automatic differentiation, revealing that higher-order approximations do not necessarily enhance generalization. Finally, we demonstrate how CSM can be integrated into other meta-learning frameworks with FlashCAVIA, a computationally efficient extension of the CAVIA meta-learning framework (Zintgraf et al., 2019). Together, these contributions highlight the significant benefits of CSM and indicate that its strengths in meta-learning and out-of-distribution tasks are particularly well-suited to physical systems. Our open-source library, designed for modular integration of self-modulation into contextual meta-learning workflows, is available at https://github.com/ddrous/self-mod.
Authors: Daoyu Wang, Mingyue Cheng, Zhiding Liu, Qi Liu
Abstract: Self-supervised learning has garnered increasing attention in time series analysis for benefiting various downstream tasks and reducing reliance on labeled data. Despite its effectiveness, existing methods often struggle to comprehensively capture both long-term dynamic evolution and subtle local patterns in a unified manner. In this work, we propose \textbf{TimeDART}, a novel self-supervised time series pre-training framework that unifies two powerful generative paradigms to learn more transferable representations. Specifically, we first employ a causal Transformer encoder, accompanied by a patch-based embedding strategy, to model the evolving trends from left to right. Building on this global modeling, we further introduce a denoising diffusion process to capture fine-grained local patterns through forward diffusion and reverse denoising. Finally, we optimize the model in an autoregressive manner. As a result, TimeDART effectively accounts for both global and local sequence features in a coherent way. We conduct extensive experiments on public datasets for time series forecasting and classification. The experimental results demonstrate that TimeDART consistently outperforms previous compared methods, validating the effectiveness of our approach. Our code is available at https://github.com/Melmaphother/TimeDART.
Authors: Divyat Mahajan, Jannes Gladrow, Agrin Hilmkil, Cheng Zhang, Meyer Scetbon
Abstract: Structural Causal Models (SCMs) offer a principled framework to reason about interventions and support out-of-distribution generalization, which are key goals in scientific discovery. However, the task of learning SCMs from observed data poses formidable challenges, and often requires training a separate model for each dataset. In this work, we propose amortized inference of SCMs by training a single model on multiple datasets sampled from different SCMs. We first use a transformer-based architecture for amortized learning of dataset embeddings, and then extend the Fixed-Point Approach (FiP) (Scetbon et al.) to infer SCMs conditionally on their dataset embeddings. As a byproduct, our method can generate observational and interventional data from novel SCMs at inference time, without updating parameters. Empirical results show that our amortized procedure performs on par with baselines trained specifically for each dataset on both in and out-of-distribution problems, and also outperforms them in scare data regimes.
Authors: Shuo Xie, Mohamad Amin Mohamadi, Zhiyuan Li
Abstract: Adam outperforms SGD when training language models. Yet this advantage is not well-understood theoretically -- previous convergence analysis for Adam and SGD mainly focuses on the number of steps $T$ and is already minimax-optimal in non-convex cases, which are both $\widetilde{O}(T^{-1/4})$. In this work, we argue that the exploitation of nice $\ell_\infty$-geometry is the key advantage of Adam over SGD. More specifically, we give a new convergence analysis for Adam under novel assumptions that loss is smooth under $\ell_\infty$-geometry rather than the more common $\ell_2$-geometry, which yields a much better empirical smoothness constant for GPT-2 and ResNet models. Our experiments confirm that Adam performs much worse when the favorable $\ell_\infty$-geometry is changed while SGD provably remains unaffected. We also extend the convergence analysis to blockwise Adam under novel blockwise smoothness assumptions.
Authors: Xiaoyan Hu, Ho-fung Leung, Farzan Farnia
Abstract: Selecting a sample generation scheme from multiple prompt-based generative models, including large language models (LLMs) and prompt-guided image and video generation models, is typically addressed by choosing the model that maximizes an averaged evaluation score. However, this score-based selection overlooks the possibility that different models achieve the best generation performance for different types of text prompts. An online identification of the best generation model for various input prompts can reduce the costs associated with querying sub-optimal models. In this work, we explore the possibility of varying rankings of text-based generative models for different text prompts and propose an online learning framework to predict the best data generation model for a given input prompt. The proposed PAK-UCB algorithm addresses a contextual bandit (CB) setting with shared context variables across the arms, utilizing the generated data to update kernel-based functions that predict the score of each model available for unseen text prompts. Additionally, we leverage random Fourier features (RFF) to accelerate the online learning process of PAK-UCB. Our numerical experiments on real and simulated text-to-image and image-to-text generative models show that RFF-UCB performs successfully in identifying the best generation model across different sample types. The code is available at: github.com/yannxiaoyanhu/dgm-online-select.
Authors: Marcin Sendera, Amin Sorkhei, Tomasz Ku\'smierczyk
Abstract: Gaussian Processes (GPs) provide a convenient framework for specifying function-space priors, making them a natural choice for modeling uncertainty. In contrast, Bayesian Neural Networks (BNNs) offer greater scalability and extendability but lack the advantageous properties of GPs. This motivates the development of BNNs capable of replicating GP-like behavior. However, existing solutions are either limited to specific GP kernels or rely on heuristics. We demonstrate that trainable activations are crucial for effective mapping of GP priors to wide BNNs. Specifically, we leverage the closed-form 2-Wasserstein distance for efficient gradient-based optimization of reparameterized priors and activations. Beyond learned activations, we also introduce trainable periodic activations that ensure global stationarity by design, and functional priors conditioned on GP hyperparameters to allow efficient model selection. Empirically, our method consistently outperforms existing approaches or matches performance of the heuristic methods, while offering stronger theoretical foundations.
Authors: Kento Nishi, Rahul Ramesh, Maya Okawa, Mikail Khona, Hidenori Tanaka, Ekdeep Singh Lubana
Abstract: Knowledge Editing (KE) algorithms alter models' weights to perform targeted updates to incorrect, outdated, or otherwise unwanted factual associations. However, recent work has shown that applying KE can adversely affect models' broader factual recall accuracy and diminish their reasoning abilities. Although these studies give insights into the potential harms of KE algorithms, e.g., performance evaluations on benchmarks, little is understood about why such destructive failures occur. Motivated by this, we define a novel synthetic task in which a Transformer is trained from scratch to internalize a "structured" knowledge graph. The structure enforces relationships between entities of the graph, such that editing a factual association has "trickling effects" on other entities (e.g., altering X's parent is Y to Z affects who X's siblings' parent is). Through evaluations of edited models on this task, we show that KE inadvertently affects representations of entities beyond the targeted one, distorting relevant structures that allow a model to infer unseen knowledge about an entity. We call this phenomenon representation shattering and demonstrate that it degrades models' factual recall and reasoning performance. We further corroborate our findings in naturalistic settings with pre-trained Llama and Mamba models as well. Overall, our work yields a precise mechanistic hypothesis to explain why KE has adverse effects on model abilities.
Authors: Fuying Wang, Feng Wu, Yihan Tang, Lequan Yu
Abstract: Integrating multimodal Electronic Health Records (EHR) data, such as numerical time series and free-text clinical reports, has great potential in predicting clinical outcomes. However, prior work has primarily focused on capturing temporal interactions within individual samples and fusing multimodal information, overlooking critical temporal patterns across patients. These patterns, such as trends in vital signs like abnormal heart rate or blood pressure, can indicate deteriorating health or an impending critical event. Similarly, clinical notes often contain textual descriptions that reflect these patterns. Identifying corresponding temporal patterns across different modalities is crucial for improving the accuracy of clinical outcome predictions, yet it remains a challenging task. To address this gap, we introduce a Cross-Modal Temporal Pattern Discovery (CTPD) framework, designed to efficiently extract meaningful cross-modal temporal patterns from multimodal EHR data. Our approach introduces shared initial temporal pattern representations which are refined using slot attention to generate temporal semantic embeddings. To ensure rich cross-modal temporal semantics in the learned patterns, we introduce a contrastive-based TPNCE loss for cross-modal alignment, along with two reconstruction losses to retain core information of each modality. Evaluations on two clinically critical tasks, 48-hour in-hospital mortality and 24-hour phenotype classification, using the MIMIC-III database demonstrate the superiority of our method over existing approaches.
Authors: Patrick Mesana, Cl\'ement B\'enesse, Hadrien Lautraite, Gilles Caporossi, S\'ebastien Gambs
Abstract: In this paper, we introduce WaKA (Wasserstein K-nearest-neighbors Attribution), a novel attribution method that leverages principles from the LiRA (Likelihood Ratio Attack) framework and k-nearest neighbors classifiers (k-NN). WaKA efficiently measures the contribution of individual data points to the model's loss distribution, analyzing every possible k-NN that can be constructed using the training set, without requiring to sample subsets of the training set. WaKA is versatile and can be used a posteriori as a membership inference attack (MIA) to assess privacy risks or a priori for privacy influence measurement and data valuation. Thus, WaKA can be seen as bridging the gap between data attribution and membership inference attack (MIA) by providing a unified framework to distinguish between a data point's value and its privacy risk. For instance, we have shown that self-attribution values are more strongly correlated with the attack success rate than the contribution of a point to the model generalization. WaKA's different usage were also evaluated across diverse real-world datasets, demonstrating performance very close to LiRA when used as an MIA on k-NN classifiers, but with greater computational efficiency. Additionally, WaKA shows greater robustness than Shapley Values for data minimization tasks (removal or addition) on imbalanced datasets.
Authors: Yuchen Lin, Yong Zhang, Sihan Feng, Hong Zhao
Abstract: Advancements in artificial intelligence call for a deeper understanding of the fundamental mechanisms underlying deep learning. In this work, we propose a theoretical framework to analyze learning dynamics through the lens of dynamical systems theory. We redefine the notions of linearity and nonlinearity in neural networks by introducing two fundamental transformation units at the neuron level: order-preserving transformations and non-order-preserving transformations. Different transformation modes lead to distinct collective behaviors in weight vector organization, different modes of information extraction, and the emergence of qualitatively different learning phases. Transitions between these phases may occur during training, accounting for key phenomena such as grokking. To further characterize generalization and structural stability, we introduce the concept of attraction basins in both sample and weight spaces. The distribution of neurons with different transformation modes across layers, along with the structural characteristics of the two types of attraction basins, forms a set of core metrics for analyzing the performance of learning models. Hyperparameters such as depth, width, learning rate, and batch size act as control variables for fine-tuning these metrics. Our framework not only sheds light on the intrinsic advantages of deep learning, but also provides a novel perspective for optimizing network architectures and training strategies.
Authors: Adrian Hill, Guillaume Dalle
Abstract: From implicit differentiation to probabilistic modeling, Jacobian and Hessian matrices have many potential use cases in Machine Learning (ML), but they are viewed as computationally prohibitive. Fortunately, these matrices often exhibit sparsity, which can be leveraged to speed up the process of Automatic Differentiation (AD). This paper presents advances in sparsity detection, previously the performance bottleneck of Automatic Sparse Differentiation (ASD). Our implementation of sparsity detection is based on operator overloading, able to detect both local and global sparsity patterns, and supports flexible index set representations. It is fully automatic and requires no modification of user code, making it compatible with existing ML codebases. Most importantly, it is highly performant, unlocking Jacobians and Hessians at scales where they were considered too expensive to compute. On real-world problems from scientific ML, graph neural networks and optimization, we show significant speed-ups of up to three orders of magnitude. Notably, using our sparsity detection system, ASD outperforms standard AD for one-off computations, without amortization of either sparsity detection or matrix coloring.
Authors: Amy Xiang Wang, Zakhar Shumaylov, Peter Zaika, Ferdia Sherry, Carola-Bibiane Sch\"onlieb
Abstract: Physics-informed neural operators (PINOs) have emerged as powerful tools for learning solution operators of partial differential equations (PDEs). Recent research has demonstrated that incorporating Lie point symmetry information can significantly enhance the training efficiency of PINOs, primarily through techniques like data, architecture, and loss augmentation. In this work, we focus on the latter, highlighting that point symmetries oftentimes result in no training signal, limiting their effectiveness in many problems. To address this, we propose a novel loss augmentation strategy that leverages evolutionary representatives of point symmetries, a specific class of generalized symmetries of the underlying PDE. These generalized symmetries provide a richer set of generators compared to standard symmetries, leading to a more informative training signal. We demonstrate that leveraging evolutionary representatives enhances the performance of neural operators, resulting in improved data efficiency and accuracy during training.
Authors: Mauricio Soroco, Jialin Song, Mengzhou Xia, Kye Emond, Weiran Sun, Wuyang Chen
Abstract: While recent AI-for-math has made strides in pure mathematics, areas of applied mathematics, particularly PDEs, remain underexplored despite their significant real-world applications. We present PDE-Controller, a framework that enables large language models (LLMs) to control systems governed by partial differential equations (PDEs). Our approach enables LLMs to transform informal natural language instructions into formal specifications, and then execute reasoning and planning steps to improve the utility of PDE control. We build a holistic solution comprising datasets (both human-written cases and 2 million synthetic samples), math-reasoning models, and novel evaluation metrics, all of which require significant effort. Our PDE-Controller significantly outperforms prompting the latest open source and GPT models in reasoning, autoformalization, and program synthesis, achieving up to a 62% improvement in utility gain for PDE control. By bridging the gap between language generation and PDE systems, we demonstrate the potential of LLMs in addressing complex scientific and engineering challenges. We release all data, model checkpoints, and code at https://pde-controller.github.io/.
Authors: Yalin Liao, Austin J. Brockmeier
Abstract: Unsupervised anomaly detection is a challenging task. Autoencoders (AEs) or generative models are often employed to model the data distribution of normal inputs and subsequently identify anomalous, out-of-distribution inputs by high reconstruction error or low likelihood, respectively. However, AEs may generalize and achieve small reconstruction errors on abnormal inputs. We propose a decoupled training approach for anomaly detection that both an AE and a likelihood model trained with noise contrastive estimation (NCE). After training the AE, NCE estimates a probability density function, to serve as the anomaly score, on the joint space of the AE's latent representation combined with features of the reconstruction quality. To further reduce the false negative rate in NCE we systematically varying the reconstruction features to augment the training and optimize the contrastive Gaussian noise distribution. Experimental assessments on multiple benchmark datasets demonstrate that the proposed approach matches the performance of prevalent state-of-the-art anomaly detection algorithms.
Authors: Ji\v{r}\'i N\v{e}me\v{c}ek, Mark Kozdoba, Illia Kryvoviaz, Tom\'a\v{s} Pevn\'y, Jakub Mare\v{c}ek
Abstract: Bias evaluation is fundamental to trustworthy AI, both in terms of checking data quality and in terms of checking the outputs of AI systems. In testing data quality, for example, one may study the distance of a given dataset, viewed as a distribution, to a given ground-truth reference dataset. However, classical metrics, such as the Total Variation and the Wasserstein distances, are known to have high sample complexities and, therefore, may fail to provide a meaningful distinction in many practical scenarios. In this paper, we propose a new notion of distance, the Maximum Subgroup Discrepancy (MSD). In this metric, two distributions are close if, roughly, discrepancies are low for all feature subgroups. While the number of subgroups may be exponential, we show that the sample complexity is linear in the number of features, thus making it feasible for practical applications. Moreover, we provide a practical algorithm for evaluating the distance based on Mixed-integer optimization (MIO). We also note that the proposed distance is easily interpretable, thus providing clearer paths to fixing the biases once they have been identified. Finally, we describe a natural general bias detection framework, termed MSDD distances, and show that MSD aligns well with this framework. We empirically evaluate MSD by comparing it with other metrics and by demonstrating the above properties of MSD on real-world datasets.
Authors: Shurui Gui, Xiner Li, Shuiwang Ji
Abstract: We consider learning underlying laws of dynamical systems governed by ordinary differential equations (ODE). A key challenge is how to discover intrinsic dynamics across multiple environments while circumventing environment-specific mechanisms. Unlike prior work, we tackle more complex environments where changes extend beyond function coefficients to entirely different function forms. For example, we demonstrate the discovery of ideal pendulum's natural motion $\alpha^2 \sin{\theta_t}$ by observing pendulum dynamics in different environments, such as the damped environment $\alpha^2 \sin(\theta_t) - \rho \omega_t$ and powered environment $\alpha^2 \sin(\theta_t) + \rho \frac{\omega_t}{\left|\omega_t\right|}$. Here, we formulate this problem as an \emph{invariant function learning} task and propose a new method, known as \textbf{D}isentanglement of \textbf{I}nvariant \textbf{F}unctions (DIF), that is grounded in causal analysis. We propose a causal graph and design an encoder-decoder hypernetwork that explicitly disentangles invariant functions from environment-specific dynamics. The discovery of invariant functions is guaranteed by our information-based principle that enforces the independence between extracted invariant functions and environments. Quantitative comparisons with meta-learning and invariant learning baselines on three ODE systems demonstrate the effectiveness and efficiency of our method. Furthermore, symbolic regression explanation results highlight the ability of our framework to uncover intrinsic laws. Our code has been released as part of the AIRS library (\href{https://github.com/divelab/AIRS/tree/main/OpenODE/DIF}{https://github.com/divelab/AIRS/}).
URLs: https://github.com/divelab/AIRS/tree/main/OpenODE/DIF, https://github.com/divelab/AIRS/
Authors: Daniel Marczak, Simone Magistri, Sebastian Cygert, Bart{\l}omiej Twardowski, Andrew D. Bagdanov, Joost van de Weijer
Abstract: Model merging integrates the weights of multiple task-specific models into a single multi-task model. Despite recent interest in the problem, a significant performance gap between the combined and single-task models remains. In this paper, we investigate the key characteristics of task matrices -- weight update matrices applied to a pre-trained model -- that enable effective merging. We show that alignment between singular components of task-specific and merged matrices strongly correlates with performance improvement over the pre-trained model. Based on this, we propose an isotropic merging framework that flattens the singular value spectrum of task matrices, enhances alignment, and reduces the performance gap. Additionally, we incorporate both common and task-specific subspaces to further improve alignment and performance. Our proposed approach achieves state-of-the-art performance on vision and language tasks across various sets of tasks and model scales. This work advances the understanding of model merging dynamics, offering an effective methodology to merge models without requiring additional training. Code is available at https://github.com/danielm1405/iso-merging .
Authors: Andrei Panferov, Jiale Chen, Soroush Tabesh, Roberto L. Castro, Mahdi Nikdan, Dan Alistarh
Abstract: One approach to reducing the massive costs of large language models (LLMs) is the use of quantized or sparse representations for training or deployment. While post-training compression methods are very popular, the question of obtaining even more accurate compressed models by directly training over such representations, i.e., Quantization-Aware Training (QAT), is still open: for example, a recent study (arXiv:2411.04330) put the "optimal" bit-width at which models can be trained using QAT, while staying accuracy-competitive with standard FP16/BF16 precision, at 8-bits weights and activations. We advance this state-of-the-art via a new method called QuEST, for which we demonstrate optimality at 4-bits and stable convergence as low as 1-bit weights and activations. QuEST achieves this by improving two key aspects of QAT methods: (1) accurate and fast quantization of the (continuous) distributions of weights and activations via Hadamard normalization and MSE-optimal fitting; (2) a new trust gradient estimator based on the idea of explicitly minimizing the error between the noisy gradient computed over quantized states and the "true" (but unknown) full-precision gradient. Experiments on Llama-type architectures show that QuEST induces stable scaling laws across the entire range of hardware-supported precisions, and can be extended to sparse representations. We provide GPU kernel support showing that models produced by QuEST can be executed efficiently. Our code is available at https://github.com/IST-DASLab/QuEST.
Authors: Yijun Dong, Yicheng Li, Yunai Li, Jason D. Lee, Qi Lei
Abstract: Weak-to-strong (W2S) generalization is a type of finetuning (FT) where a strong (large) student model is trained on pseudo-labels generated by a weak teacher. Surprisingly, W2S FT often outperforms the weak teacher. We seek to understand this phenomenon through the observation that FT often occurs in intrinsically low-dimensional spaces. Leveraging the low intrinsic dimensionality of FT, we analyze W2S in the ridgeless regression setting from a variance reduction perspective. For a strong student-weak teacher pair with sufficiently expressive low-dimensional feature subspaces $\mathcal{V}_s, \mathcal{V}_w$, we provide an exact characterization of the variance that dominates the generalization error of W2S. This unveils a virtue of discrepancy between the strong and weak models in W2S: the variance of the weak teacher is inherited by the strong student in $\mathcal{V}_s \cap \mathcal{V}_w$, while reduced by a factor of $\mathrm{dim}(\mathcal{V}_s)/N$ in the subspace of discrepancy $\mathcal{V}_w \setminus \mathcal{V}_s$ with $N$ pseudo-labels for W2S. Our analysis further casts light on the sample complexities and the scaling of performance gap recovery in W2S. The analysis is supported by experiments on synthetic regression problems, as well as real vision and NLP tasks.
Authors: Roussel Desmond Nzoyem, Grant Stevens, Amarpal Sahota, David A. W. Barton, Tom Deakin
Abstract: As foundational models reshape scientific discovery, a bottleneck persists in dynamical system reconstruction (DSR): the ability to learn across system hierarchies. Many meta-learning approaches have been applied successfully to single systems, but falter when confronted with sparse, loosely related datasets requiring multiple hierarchies to be learned. Mixture of Experts (MoE) offers a natural paradigm to address these challenges. Despite their potential, we demonstrate that naive MoEs are inadequate for the nuanced demands of hierarchical DSR, largely due to their gradient descent-based gating update mechanism which leads to slow updates and conflicted routing during training. To overcome this limitation, we introduce MixER: Mixture of Expert Reconstructors, a novel sparse top-1 MoE layer employing a custom gating update algorithm based on $K$-means and least squares. Extensive experiments validate MixER's capabilities, demonstrating efficient training and scalability to systems of up to ten parametric ordinary differential equations. However, our layer underperforms state-of-the-art meta-learners in high-data regimes, particularly when each expert is constrained to process only a fraction of a dataset composed of highly related data points. Further analysis with synthetic and neuroscientific time series suggests that the quality of the contextual representations generated by MixER is closely linked to the presence of hierarchical structure in the data.
Authors: Leyang Hu, Matteo Gamba, Randall Balestriero
Abstract: The scaling of model and data sizes has reshaped the AI landscape, establishing finetuning pretrained models as the standard paradigm for solving downstream tasks. However, dominant finetuning methods typically rely on weight adaptation, often lack interpretability, and depend on heuristically chosen hyperparameters. In this paper, we take a different perspective and shift the focus from weights to activation functions, viewing them through the lens of spline operators. We propose Curvature Tuning (CT), an interpretable and principled steering method that modulates a model's decision boundary by injecting a single hyperparameter into its activation functions. We show that CT provably adjusts model decision boundary curvature and, more fundamentally, projects a model onto a space of smooth functions-thereby complementing current finetuning methods, whose effect lies primarily in feature adaptation. Making this hyperparameter trainable gives rise to a novel and highly parameter-efficient finetuning method. Empirically, CT improves both generalization and robustness. For example, it boosts downstream accuracy of ResNet-50/152 by 7.14%/8.46% over linear probing and 4.64%/1.70% over LoRA across 12 datasets, and improves robust accuracy on the $\ell_\infty$ benchmark from RobustBench by 1032.64%/1494.46%. Our code is available at https://github.com/Leon-Leyang/curvature-tuning.
Authors: Andrew Draganov, Sharvaree Vadgama, Sebastian Damrich, Jan Niklas B\"ohm, Lucas Maes, Dmitry Kobak, Erik Bekkers
Abstract: Self-supervised learning (SSL) allows training data representations without a supervised signal and has become an important paradigm in machine learning. Most SSL methods employ the cosine similarity between embedding vectors and hence effectively embed data on a hypersphere. While this seemingly implies that embedding norms cannot play any role in SSL, a few recent works have suggested that embedding norms have properties related to network convergence and confidence. In this paper, we resolve this apparent contradiction and systematically establish the embedding norm's role in SSL training. Using theoretical analysis, simulations, and experiments, we show that embedding norms (i) govern SSL convergence rates and (ii) encode network confidence, with smaller norms corresponding to unexpected samples. Additionally, we show that manipulating embedding norms can have large effects on convergence speed. Our findings demonstrate that SSL embedding norms are integral to understanding and optimizing network behavior.
Authors: Jiachang Liu, Soroosh Shafiee, Andrea Lodi
Abstract: This paper investigates the problem of certifying optimality for sparse generalized linear models (GLMs), where sparsity is enforced through an $\ell_0$ cardinality constraint. While branch-and-bound (BnB) frameworks can certify optimality by pruning nodes using dual bounds, existing methods for computing these bounds are either computationally intensive or exhibit slow convergence, limiting their scalability to large-scale problems. To address this challenge, we propose a first-order proximal gradient algorithm designed to solve the perspective relaxation of the problem within a BnB framework. Specifically, we formulate the relaxed problem as a composite optimization problem and demonstrate that the proximal operator of the non-smooth component can be computed exactly in log-linear time complexity, eliminating the need to solve a computationally expensive second-order cone program. Furthermore, we introduce a simple restart strategy that enhances convergence speed while maintaining low per-iteration complexity. Extensive experiments on synthetic and real-world datasets show that our approach significantly accelerates dual bound computations and is highly effective in providing optimality certificates for large-scale problems.
Authors: Semyon Savkin, Eitan Porat, Or Ordentlich, Yury Polyanskiy
Abstract: Post-training quantization (PTQ) has emerged as a critical technique for efficient deployment of large language models (LLMs). This work proposes NestQuant, a novel PTQ scheme for weights and activations that is based on self-similar nested lattices. Recent works have mathematically shown such quantizers to be information-theoretically optimal for low-precision matrix multiplication. We implement a practical low-complexity version of NestQuant based on Gosset lattice, making it a drop-in quantizer for any matrix multiplication step (e.g., in self-attention, MLP etc). For example, NestQuant quantizes weights, KV-cache, and activations of Llama-3-8B to 4 bits, achieving perplexity of 6.6 on wikitext2. This represents more than 55% reduction in perplexity gap with respect to unquantized model (perplexity of 6.14) compared to state-of-the-art Metas SpinQuant (perplexity 7.3), OstQuant (7.3) and QuaRot (8.2). Comparisons on bigger models (up to 70B) and on various LLM evaluation benchmarks confirm uniform superiority of NestQuant.
Authors: Yingqing Guo, Yukang Yang, Hui Yuan, Mengdi Wang
Abstract: Training-free guidance enables controlled generation in diffusion and flow models, but most methods rely on gradients and assume differentiable objectives. This work focuses on training-free guidance addressing challenges from non-differentiable objectives and discrete data distributions. We propose TreeG: Tree Search-Based Path Steering Guidance, applicable to both continuous and discrete settings in diffusion and flow models. TreeG offers a unified framework for training-free guidance by proposing, evaluating, and selecting candidates at each step, enhanced with tree search over active paths and parallel exploration. We comprehensively investigate the design space of TreeG over the candidate proposal module and the evaluation function, instantiating TreeG into three novel algorithms. Our experiments show that TreeG consistently outperforms top guidance baselines in symbolic music generation, small molecule design, and enhancer DNA design with improvements of 29.01%, 16.6%, and 18.43%. Additionally, we identify an inference-time scaling law showing TreeG's scalability in inference-time computation.
Authors: Junyi Guan, Abhijith Sharma, Chong Tian, Salem Lahlou
Abstract: Spiking Neural Networks (SNNs) are increasingly explored for their energy efficiency and robustness in real-world applications, yet their privacy risks remain largely unexamined. In this work, we investigate the susceptibility of SNNs to Membership Inference Attacks (MIAs) -- a major privacy threat where an adversary attempts to determine whether a given sample was part of the training dataset. While prior work suggests that SNNs may offer inherent robustness due to their discrete, event-driven nature, we find that its resilience diminishes as latency (T) increases. Furthermore, we introduce an input dropout strategy under black box setting, that significantly enhances membership inference in SNNs. Our findings challenge the assumption that SNNs are inherently more secure, and even though they are expected to be better, our results reveal that SNNs exhibit privacy vulnerabilities that are equally comparable to Artificial Neural Networks (ANNs). Our code is available at https://github.com/sharmaabhijith/MIA_SNN.
Authors: Jake C. Snell, Thomas L. Griffiths
Abstract: As machine learning-based prediction systems are increasingly used in high-stakes situations, it is important to understand how such predictive models will perform upon deployment. Distribution-free uncertainty quantification techniques such as conformal prediction provide guarantees about the loss black-box models will incur even when the details of the models are hidden. However, such methods are based on frequentist probability, which unduly limits their applicability. We revisit the central aspects of conformal prediction from a Bayesian perspective and thereby illuminate the shortcomings of frequentist guarantees. We propose a practical alternative based on Bayesian quadrature that provides interpretable guarantees and offers a richer representation of the likely range of losses to be observed at test time.
Authors: Han-Jia Ye, Si-Yang Liu, Wei-Lun Chao
Abstract: Tabular datasets are inherently heterogeneous, presenting significant challenges for developing pre-trained foundation models. The recently introduced transformer-based Tabular Prior-data Fitted Network v2 (TabPFN v2) achieves unprecedented in-context learning performance across diverse downstream datasets, marking a pivotal advancement in tabular foundation models. In this paper, we take a closer look at TabPFN v2 to examine how it effectively handles heterogeneity and achieves high predictive accuracy, and to explore how its limitations in high-dimensional, many-category, and large-scale tasks can be mitigated. We find that TabPFN v2 can infer attribute relationships even when provided with randomized attribute token inputs, eliminating the need to explicitly learn dataset-specific attribute embeddings to address heterogeneity. We further show that TabPFN v2 can be transformed into a feature extractor, revealing its ability to construct a highly separable feature space for accurate predictions. Lastly, we demonstrate that TabPFN v2's limitations can be addressed through a test-time divide-and-conquer strategy, enabling scalable inference without requiring re-training. By uncovering the mechanisms behind TabPFN v2's success and introducing strategies to extend its applicability, this study offers key insights into the design of future tabular foundation models.
Authors: Adeel Pervez, Efstratios Gavves, Francesco Locatello
Abstract: We present Mechanistic PDE Networks -- a model for discovery of governing partial differential equations from data. Mechanistic PDE Networks represent spatiotemporal data as space-time dependent linear partial differential equations in neural network hidden representations. The represented PDEs are then solved and decoded for specific tasks. The learned PDE representations naturally express the spatiotemporal dynamics in data in neural network hidden space, enabling increased power for dynamical modeling. Solving the PDE representations in a compute and memory-efficient way, however, is a significant challenge. We develop a native, GPU-capable, parallel, sparse, and differentiable multigrid solver specialized for linear partial differential equations that acts as a module in Mechanistic PDE Networks. Leveraging the PDE solver, we propose a discovery architecture that can discover nonlinear PDEs in complex settings while also being robust to noise. We validate PDE discovery on a number of PDEs, including reaction-diffusion and Navier-Stokes equations.
Authors: Jeffrey Yang Fan Chiang, Seungjae Lee, Jia-Bin Huang, Furong Huang, Yizheng Chen
Abstract: Recent advancements in Web AI agents have demonstrated remarkable capabilities in addressing complex web navigation tasks. However, emerging research shows that these agents exhibit greater vulnerability compared to standalone Large Language Models (LLMs), despite both being built upon the same safety-aligned models. This discrepancy is particularly concerning given the greater flexibility of Web AI Agent compared to standalone LLMs, which may expose them to a wider range of adversarial user inputs. To build a scaffold that addresses these concerns, this study investigates the underlying factors that contribute to the increased vulnerability of Web AI agents. Notably, this disparity stems from the multifaceted differences between Web AI agents and standalone LLMs, as well as the complex signals - nuances that simple evaluation metrics, such as success rate, often fail to capture. To tackle these challenges, we propose a component-level analysis and a more granular, systematic evaluation framework. Through this fine-grained investigation, we identify three critical factors that amplify the vulnerability of Web AI agents; (1) embedding user goals into the system prompt, (2) multi-step action generation, and (3) observational capabilities. Our findings highlights the pressing need to enhance security and robustness in AI agent design and provide actionable insights for targeted defense strategies.
Authors: Yanlong Wang, Jian Xu, Tiantian Gao, Hongkang Zhang, Shao-Lun Huang, Danny Dongning Sun, Xiao-Ping Zhang
Abstract: Despite the growing attention to time series forecasting in recent years, many studies have proposed various solutions to address the challenges encountered in time series prediction, aiming to improve forecasting performance. However, effectively applying these time series forecasting models to the field of financial asset pricing remains a challenging issue. There is still a need for a bridge to connect cutting-edge time series forecasting models with financial asset pricing. To bridge this gap, we have undertaken the following efforts: 1) We constructed three datasets from the financial domain; 2) We selected over ten time series forecasting models from recent studies and validated their performance in financial time series; 3) We developed new metrics, msIC and msIR, in addition to MSE and MAE, to showcase the time series correlation captured by the models; 4) We designed financial-specific tasks for these three datasets and assessed the practical performance and application potential of these forecasting models in important financial problems. We hope the developed new evaluation suite, FinTSBridge, can provide valuable insights into the effectiveness and robustness of advanced forecasting models in finanical domains.
Authors: Runxi Cheng, Feng Xiong, Yongxian Wei, Wanyun Zhu, Chun Yuan
Abstract: Model merging seeks to integrate task-specific expert models into a unified architecture while preserving multi-task generalization capabilities, yet parameter interference between constituent models frequently induces performance degradation. Although prior work has explored many merging strategies, resolving interference without additional data for retraining or test-time computation remains challenging. In this paper, we theoretically demonstrate that the task vectors of the linear layer constitute an approximate linear subspace for its corresponding input. Therefore, we can minimize interference under the guidance of task vectors. Based on this insight, we propose \textbf{WUDI-Merging} (\textbf{W}hoever started the interference sho\textbf{U}ld en\textbf{D} \textbf{I}t), a simple yet effective model merging method that eliminates interference without any additional data or rescaling coefficients. Comprehensive empirical evaluations across vision and language benchmarks demonstrate our method's superiority, achieving state-of-the-art performance in data-free model merging scenarios (average 10.9\% improvement versus baseline methods) while even outperforming mainstream test-time adaptation approaches by 3.3\%, and only very few computing resources are required. The code will be publicly available soon.
Authors: Yuetong Yu, Ruiyang Ge, Ilker Hacihaliloglu, Alexander Rauscher, Roger Tam, Sophia Frangou
Abstract: Background: Data driven stratification of patients into biologically informed subtypes holds promise for precision neuropsychiatry, yet neuroimaging-based clustering methods often fail to generalize across cohorts. While algorithmic innovations have focused on model complexity, the role of underlying dataset characteristics remains underexplored. We hypothesized that cluster separation, size imbalance, noise, and the direction and magnitude of disease-related effects in the input data critically determine both within-algorithm accuracy and reproducibility. Methods: We evaluated 4 widely used stratification algorithms, HYDRA, SuStaIn, SmileGAN, and SurrealGAN, on a suite of synthetic brain-morphometry cohorts derived from the Human Connectome Project Young Adult dataset. Three global transformation patterns were applied to 600 pseudo-patients against 508 controls, followed by 4 within-dataset variations varying cluster count (k=2-6), overlap, and effect magnitude. Algorithm performance was quantified by accuracy in recovering the known ground-truth clusters. Results: Across 122 synthetic scenarios, data complexity consistently outweighed algorithm choice in predicting stratification success. Well-separated clusters yielded high accuracy for all methods, whereas overlapping, unequal-sized, or subtle effects reduced accuracy by up to 50%. SuStaIn could not scale beyond 17 features, HYDRA's accuracy varied unpredictably with data heterogeneity. SmileGAN and SurrealGAN maintained robust pattern detection but did not assign discrete cluster labels to individuals. Conclusions: The study results demonstrate the impact of statistical properties of input data across algorithms and highlight the need for using realistic dataset distributions when new algorithms are being developed and suggest greater focus on data-centric strategies that actively shape and standardize the input distributions.
Authors: Yanchen Luo, Zhiyuan Liu, Yi Zhao, Sihang Li, Hengxing Cai, Kenji Kawaguchi, Tat-Seng Chua, Yang Zhang, Xiang Wang
Abstract: 3D molecule generation is crucial for drug discovery and material science, requiring models to process complex multi-modalities, including atom types, chemical bonds, and 3D coordinates. A key challenge is integrating these modalities of different shapes while maintaining SE(3) equivariance for 3D coordinates. To achieve this, existing approaches typically maintain separate latent spaces for invariant and equivariant modalities, reducing efficiency in both training and sampling. In this work, we propose \textbf{U}nified Variational \textbf{A}uto-\textbf{E}ncoder for \textbf{3D} Molecular Latent Diffusion Modeling (\textbf{UAE-3D}), a multi-modal VAE that compresses 3D molecules into latent sequences from a unified latent space, while maintaining near-zero reconstruction error. This unified latent space eliminates the complexities of handling multi-modality and equivariance when performing latent diffusion modeling. We demonstrate this by employing the Diffusion Transformer--a general-purpose diffusion model without any molecular inductive bias--for latent generation. Extensive experiments on GEOM-Drugs and QM9 datasets demonstrate that our method significantly establishes new benchmarks in both \textit{de novo} and conditional 3D molecule generation, achieving leading efficiency and quality. On GEOM-Drugs, it reduces FCD by 72.6\% over the previous best result, while achieving over 70\% relative average improvements in geometric fidelity.
Authors: Alexandre Verine, Ahmed Mehdi Inane, Florian Le Bronnec, Benjamin Negrevergne, Yann Chevaleyre
Abstract: Discriminator Guidance has become a popular method for efficiently refining pre-trained Score-Matching Diffusion models. However, in this paper, we demonstrate that the standard implementation of this technique does not necessarily lead to a distribution closer to the real data distribution. Specifically, we show that training the discriminator using Cross-Entropy loss, as commonly done, can in fact increase the Kullback-Leibler divergence between the model and target distributions, particularly when the discriminator overfits. To address this, we propose a theoretically sound training objective for discriminator guidance that properly minimizes the KL divergence. We analyze its properties and demonstrate empirically across multiple datasets that our proposed method consistently improves over the conventional method by producing samples of higher quality.
Authors: Aahan Singh, Engin Tekin, Maryam Nadeem, Nancy A. ElNaker, Mohammad Amaan Sayeed, Natalia Vassilieva, Boulbaba Ben Amor
Abstract: Revolutionizing drug discovery demands more than just understanding molecular interactions - it requires generative models that can design novel ligands tailored to specific biological targets. While chemical Language Models (cLMs) have made strides in learning molecular properties, most fail to incorporate target-specific insights, restricting their ability to drive de-novo ligand generation. Chem42, a cutting-edge family of generative chemical Language Models, is designed to bridge this gap. By integrating atomic-level interactions with multimodal inputs from Prot42, a complementary protein Language Model, Chem42 achieves a sophisticated cross-modal representation of molecular structures, interactions, and binding patterns. This innovative framework enables the creation of structurally valid, synthetically accessible ligands with enhanced target specificity. Evaluations across diverse protein targets confirm that Chem42 surpasses existing approaches in chemical validity, target-aware design, and predicted binding affinity. By reducing the search space of viable drug candidates, Chem42 could accelerate the drug discovery pipeline, offering a powerful generative AI tool for precision medicine. Our Chem42 models set a new benchmark in molecule property prediction, conditional molecule generation, and target-aware ligand design. The models are publicly available at huggingface.co/inceptionai.
Authors: Armin Abdollahi, Mehdi Kamal, Massoud Pedram
Abstract: This paper presents RocketPPA, a novel ultra-fast power, performance (delay), and area (PPA) estimator operating directly at the code-level abstraction using HDL code as input. The key technical innovation is its LLM-based regression model, which uniquely integrates a large language model (LLM) with a mixture-of-experts (MoE) architecture composed of multilayer perceptrons (MLPs). The LLM interprets the input HDL code and then utilizes its final hidden-layer representations to predict PPA metrics. Low-rank adaptation (LoRA) is used for parameter-efficient fine-tuning to enable efficient LLM training. Furthermore, the work includes the development of an LLM-based HDL code repair framework to generate a large and synthesizable training dataset. Experimental results on the VerilogEval benchmark demonstrate that RocketPPA achieves significant improvements in the accuracy of PPA estimation compared to previous state-of-the-art methods like Llama3-MetRex-8B. Specifically, at a 10% relative error threshold, RocketPPA enhances the pass rate for area prediction by 13.6%, delay by 9.4%, and power by 14.7%. At a 20% threshold, the improvements are 9.6% for area, 10.8% for delay, and 18.5% for power. Moreover, RocketPPA achieves a speedup of over 20x compared to MetRex and 30x over MasterRTL in processing the test set. The impact of RocketPPA is the potential to substantially accelerate the hardware design process by providing accurate PPA estimations early in the design cycle, thus avoiding the overhead of manual feature engineering and time-consuming synthesis flows.
Authors: Arash Torabi Goodarzi, Roman Kochnev, Waleed Khalid, Furui Qin, Tolgay Atinc Uzun, Yashkumar Sanjaybhai Dhameliya, Yash Kanubhai Kathiriya, Zofia Antonina Bentyn, Dmitry Ignatov, Radu Timofte
Abstract: Neural networks are fundamental in artificial intelligence, driving progress in computer vision and natural language processing. High-quality datasets are crucial for their development, and there is growing interest in datasets composed of neural networks themselves to support benchmarking, automated machine learning (AutoML), and model analysis. We introduce LEMUR, an open source dataset of neural network models with well-structured code for diverse architectures across tasks such as object detection, image classification, segmentation, and natural language processing. LEMUR is primarily designed to provide a rich source of structured model representations and associated performance data, enabling the fine-tuning of large language models for AutoML applications. Leveraging Python and PyTorch, LEMUR enables seamless extension to new datasets and models while maintaining consistency. It integrates an Optuna-powered framework for evaluation, hyperparameter optimization, statistical analysis, and graphical insights. LEMUR VR extension enables the seamless deployment of models in virtual reality, optimizing their performance on resource-constrained devices. Providing tools for model evaluation, preprocessing, and database management, LEMUR supports researchers and practitioners in developing, testing, and analyzing neural networks. It offers an API that delivers comprehensive information about neural network models and their complete performance statistics with a single request, which can be used in experiments with code-generating large language models. The LEMUR and its plugins are accessible as open source projects under the MIT license at https://github.com/ABrain-One/nn-dataset, https://github.com/ABrain-One/nn-plots and https://github.com/ABrain-One/nn-vr.
URLs: https://github.com/ABrain-One/nn-dataset,, https://github.com/ABrain-One/nn-plots, https://github.com/ABrain-One/nn-vr.
Authors: Nathan Lambert
Abstract: Reinforcement learning from human feedback (RLHF) has become an important technical and storytelling tool to deploy the latest machine learning systems. In this book, we hope to give a gentle introduction to the core methods for people with some level of quantitative background. The book starts with the origins of RLHF -- both in recent literature and in a convergence of disparate fields of science in economics, philosophy, and optimal control. We then set the stage with definitions, problem formulation, data collection, and other common math used in the literature. The core of the book details every optimization stage in using RLHF, from starting with instruction tuning to training a reward model and finally all of rejection sampling, reinforcement learning, and direct alignment algorithms. The book concludes with advanced topics -- understudied research questions in synthetic data and evaluation -- and open questions for the field.
Authors: Aviv Bick, Eric Xing, Albert Gu
Abstract: State-space models (SSMs) offer efficient alternatives to Transformers for long sequences, but their fixed-size recurrent state limits capability on algorithmic tasks, such as retrieving past context. In this work, we examine how in-context retrieval operates in Transformer- and SSM-based language models and find that both rely on a similar Gather-and-Aggregate (G&A) mechanism: a Gather Head extracts relevant information pieces from context, which an Aggregate Head integrates into a single representation. In both architectures, G&A concentrates in a few heads, forming critical bottlenecks even for simple retrieval. For example, we show that disabling a single Gather or Aggregate Head in a pruned Llama-3.1-8B impairs retrieving the correct answer letter in MMLU, reducing its accuracy from 66% to 25% (random guessing). Moreover, this retrieval bottleneck can obscure limited knowledge demands of tasks as the pruned model succeeds on MMLU with functioning G&A heads yet fails on other knowledge benchmarks. The bottleneck similarly extends to tasks where SSMs typically underperform, such as GSM8K, BBH, and dialogue comprehension. We show that SSMs' retrieval challenges manifest in these heads, creating smoother attention patterns instead of the sharp token transitions effective G&A requires. Thus, the Transformer-SSM retrieval gap exists in just a few heads, rather than the entire language model. This suggests a unified explanation for Transformer vs. SSM performance gap while showing how to merge their strengths. We find that pretrained hybrid models, where SSMs are combined with a few attention layers, delegate the role of Aggregate Heads to attention. Similarly, replacing a single G&A head in a pretrained SSM with an attention variant boosts retrieval and benchmark scores.
Authors: Yongding Tian, Zaid Al-Ars, Maksim Kitsak, Peter Hofstee
Abstract: Visualizations of the loss landscape in neural networks suggest that minima are isolated points. However, both theoretical and empirical studies indicate that it is possible to connect two different minima with a path consisting of intermediate points that also have low loss. In this study, we propose a new algorithm which investigates low-loss paths in the full parameter space, not only between two minima. Our experiments on LeNet5, ResNet18, and Compact Convolutional Transformer architectures consistently demonstrate the existence of such continuous paths in the parameter space. These results suggest that the low-loss region is a fully connected and continuous space in the parameter space. Our findings provide theoretical insight into neural network over-parameterization, highlighting that parameters collectively define a high-dimensional low-loss space, implying parameter redundancy exists only within individual models and not throughout the entire low-loss space. Additionally, our work also provides new visualization methods and opportunities to improve model generalization by exploring the low-loss space that is closer to the origin.
Authors: Yanbo Wang, Xiyuan Wang, Quan Gan, Minjie Wang, Qibin Yang, David Wipf, Muhan Zhang
Abstract: We introduce Griffin, the first foundation model attemptation designed specifically for Relational Databases (RDBs). Unlike previous smaller models focused on single RDB tasks, Griffin unifies the data encoder and task decoder to handle diverse tasks. Additionally, we enhance the architecture by incorporating a cross-attention module and a novel aggregator. Griffin utilizes pretraining on both single-table and RDB datasets, employing advanced encoders for categorical, numerical, and metadata features, along with innovative components such as cross-attention modules and enhanced message-passing neural networks (MPNNs) to capture the complexities of relational data. Evaluated on large-scale, heterogeneous, and temporal graphs extracted from RDBs across various domains (spanning over 150 million nodes), Griffin demonstrates superior or comparable performance to individually trained models, excels in low-data scenarios, and shows strong transferability with similarity and diversity in pretraining across new datasets and tasks, highlighting its potential as a universally applicable foundation model for RDBs. Code available at https://github.com/yanxwb/Griffin.
Authors: Hang Gao, Wenxuan Huang, Fengge Wu, Junsuo Zhao, Changwen Zheng, Huaping Liu
Abstract: The use of large language models (LLMs) as feature enhancers to optimize node representations, which are then used as inputs for graph neural networks (GNNs), has shown significant potential in graph representation learning. However, the fundamental properties of this approach remain underexplored. To address this issue, we propose conducting a more in-depth analysis of this issue based on the interchange intervention method. First, we construct a synthetic graph dataset with controllable causal relationships, enabling precise manipulation of semantic relationships and causal modeling to provide data for analysis. Using this dataset, we conduct interchange interventions to examine the deeper properties of LLM enhancers and GNNs, uncovering their underlying logic and internal mechanisms. Building on the analytical results, we design a plug-and-play optimization module to improve the information transfer between LLM enhancers and GNNs. Experiments across multiple datasets and models validate the proposed module.
Authors: Ningyuan Yang, Jiaxuan Gao, Feng Gao, Yi Wu, Chao Yu
Abstract: Diffusion policies, widely adopted in decision-making scenarios such as robotics, gaming and autonomous driving, are capable of learning diverse skills from demonstration data due to their high representation power. However, the sub-optimal and limited coverage of demonstration data could lead to diffusion policies that generate sub-optimal trajectories and even catastrophic failures. While reinforcement learning (RL)-based fine-tuning has emerged as a promising solution to address these limitations, existing approaches struggle to effectively adapt Proximal Policy Optimization (PPO) to diffusion models. This challenge stems from the computational intractability of action likelihood estimation during the denoising process, which leads to complicated optimization objectives. In our experiments starting from randomly initialized policies, we find that online tuning of Diffusion Policies demonstrates much lower sample efficiency compared to directly applying PPO on MLP policies (MLP+PPO). To address these challenges, we introduce NCDPO, a novel framework that reformulates Diffusion Policy as a noise-conditioned deterministic policy. By treating each denoising step as a differentiable transformation conditioned on pre-sampled noise, NCDPO enables tractable likelihood evaluation and gradient backpropagation through all diffusion timesteps. Our experiments demonstrate that NCDPO achieves sample efficiency comparable to MLP+PPO when training from scratch, outperforming existing methods in both sample efficiency and final performance across diverse benchmarks, including continuous robot control and multi-agent game scenarios. Furthermore, our experimental results show that our method is robust to the number denoising timesteps in the Diffusion Policy.
Authors: C\'eline Comte (CNRS, LAAS-SARA, LAAS-RISC), Pascal Moyal (IECL)
Abstract: In this paper, we introduce a versatile scheme for optimizing the arrival rates of quasi-reversible queueing systems. We first propose an alternative definition of quasi-reversibility that encompasses reversibility and highlights the importance of the definition of customer classes. In a second time, we introduce balanced arrival control policies, which generalize the notion of balanced arrival rates introduced in the context of Whittle networks, to the much broader class of quasi-reversible queueing systems. We prove that supplementing a quasi-reversible queueing system with a balanced arrival-control policy preserves the quasi-reversibility, and we specify the form of the stationary measures. We revisit two canonical examples of quasi-reversible queueing systems, Whittle networks and order-independent queues. Lastly, we focus on the problem of admission control and leverage our results in the frameworks of optimization and reinforcement learning.
Authors: Harish G. Ramaswamy, L. A. Prashanth
Abstract: We consider the problem of estimating and optimizing utility-based shortfall risk (UBSR) of a loss, say $(Y - \hat Y)^2$, in the context of a regression problem. Empirical risk minimization with a UBSR objective is challenging since UBSR is a non-linear function of the underlying distribution. We first derive a concentration bound for UBSR estimation using independent and identically distributed (i.i.d.) samples. We then frame the UBSR optimization problem as minimization of a pseudo-linear function in the space of achievable distributions $\mathcal D$ of the loss $(Y- \hat Y)^2$. We construct a gradient oracle for the UBSR objective and a linear minimization oracle (LMO) for the set $\mathcal D$. Using these oracles, we devise a bisection-type algorithm, and establish convergence to the UBSR-optimal solution.
Authors: Louis B\'ethune, David Vigouroux, Yilun Du, Rufin VanRullen, Thomas Serre, Victor Boutin
Abstract: What is the shortest path between two data points lying in a high-dimensional space? While the answer is trivial in Euclidean geometry, it becomes significantly more complex when the data lies on a curved manifold -- requiring a Riemannian metric to describe the space's local curvature. Estimating such a metric, however, remains a major challenge in high dimensions. In this work, we propose a method for deriving Riemannian metrics directly from pretrained Energy-Based Models (EBMs) -- a class of generative models that assign low energy to high-density regions. These metrics define spatially varying distances, enabling the computation of geodesics -- shortest paths that follow the data manifold's intrinsic geometry. We introduce two novel metrics derived from EBMs and show that they produce geodesics that remain closer to the data manifold and exhibit lower curvature distortion, as measured by alignment with ground-truth trajectories. We evaluate our approach on increasingly complex datasets: synthetic datasets with known data density, rotated character images with interpretable geometry, and high-resolution natural images embedded in a pretrained VAE latent space. Our results show that EBM-derived metrics consistently outperform established baselines, especially in high-dimensional settings. Our work is the first to derive Riemannian metrics from EBMs, enabling data-aware geodesics and unlocking scalable, geometry-driven learning for generative modeling and simulation.
Authors: Jijia Liu, Feng Gao, Bingwen Wei, Xinlei Chen, Qingmin Liao, Yi Wu, Chao Yu, Yu Wang
Abstract: Large Vision-Language Action (VLA) models have shown significant potential for embodied AI. However, their predominant training via supervised fine-tuning (SFT) limits generalization due to susceptibility to compounding errors under distribution shifts. Reinforcement learning (RL) offers a path to overcome these limitations by optimizing for task objectives via trial-and-error, yet a systematic understanding of its specific generalization benefits for VLAs compared to SFT is lacking. To address this, our study introduces a comprehensive benchmark for evaluating VLA generalization and systematically investigates the impact of RL fine-tuning across diverse visual, semantic, and execution dimensions. Our extensive experiments reveal that RL fine-tuning, particularly with PPO, significantly enhances generalization in semantic understanding and execution robustness over SFT, while maintaining comparable visual robustness. We identify PPO as a more effective RL algorithm for VLAs than LLM-derived methods like DPO and GRPO. We also develop a simple recipe for efficient PPO training on VLAs, and demonstrate its practical utility for improving VLA generalization. The project page is at https://rlvla.github.io
URLs: https://rlvla.github.io
Authors: Haomiao Qiu, Miao Zhang, Ziyue Qiao, Weili Guan, Min Zhang, Liqiang Nie
Abstract: Continual Learning requires a model to learn multiple tasks in sequence while maintaining both stability:preserving knowledge from previously learned tasks, and plasticity:effectively learning new tasks. Gradient projection has emerged as an effective and popular paradigm in CL, where it partitions the gradient space of previously learned tasks into two orthogonal subspaces: a primary subspace and a minor subspace. New tasks are learned effectively within the minor subspace, thereby reducing interference with previously acquired knowledge. However, existing Gradient Projection methods struggle to achieve an optimal balance between plasticity and stability, as it is hard to appropriately partition the gradient space. In this work, we consider a continual learning paradigm based on Low-Rank Adaptation, which has gained considerable attention due to its efficiency and wide applicability, and propose a novel approach for continual learning, called SplitLoRA. We first provide a theoretical analysis of how subspace partitioning affects model stability and plasticity. Informed by this analysis, we then introduce an effective method that derives the optimal partition of the gradient space for previously learned tasks. This approach effectively balances stability and plasticity in continual learning. Experimental results on multiple datasets demonstrate that the proposed method achieves state-of-the-art performance.
Authors: Jipeng Li, Yanning Shen
Abstract: Explicit noise-level conditioning is widely regarded as essential for the effective operation of Graph Diffusion Models (GDMs). In this work, we challenge this assumption by investigating whether denoisers can implicitly infer noise levels directly from corrupted graph structures, potentially eliminating the need for explicit noise conditioning. To this end, we develop a theoretical framework centered on Bernoulli edge-flip corruptions and extend it to encompass more complex scenarios involving coupled structure-attribute noise. Extensive empirical evaluations on both synthetic and real-world graph datasets, using models such as GDSS and DiGress, provide strong support for our theoretical findings. Notably, unconditional GDMs achieve performance comparable or superior to their conditioned counterparts, while also offering reductions in parameters (4-6%) and computation time (8-10%). Our results suggest that the high-dimensional nature of graph data itself often encodes sufficient information for the denoising process, opening avenues for simpler, more efficient GDM architectures.
Authors: Dongwoo Lee, Dong Bok Lee, Steven Adriaensen, Juho Lee, Sung Ju Hwang, Frank Hutter, Seon Joo Kim, Hae Beom Lee
Abstract: Scaling has been a major driver of recent advancements in deep learning. Numerous empirical studies have found that scaling laws often follow the power-law and proposed several variants of power-law functions to predict the scaling behavior at larger scales. However, existing methods mostly rely on point estimation and do not quantify uncertainty, which is crucial for real-world applications involving decision-making problems such as determining the expected performance improvements achievable by investing additional computational resources. In this work, we explore a Bayesian framework based on Prior-data Fitted Networks (PFNs) for neural scaling law extrapolation. Specifically, we design a prior distribution that enables the sampling of infinitely many synthetic functions resembling real-world neural scaling laws, allowing our PFN to meta-learn the extrapolation. We validate the effectiveness of our approach on real-world neural scaling laws, comparing it against both the existing point estimation methods and Bayesian approaches. Our method demonstrates superior performance, particularly in data-limited scenarios such as Bayesian active learning, underscoring its potential for reliable, uncertainty-aware extrapolation in practical applications.
Authors: Jingyao Li, Senqiao Yang, Sitong Wu, Han Shi, Chuanyang Zheng, Hong Xu, Jiaya Jia
Abstract: In recent years, developing compact and efficient large language models (LLMs) has emerged as a thriving area of research. Traditional Supervised Fine-Tuning (SFT), which relies on singular ground truth labels, often fails to capture token-level dependencies and linguistic diversity. To address these limitations, we propose a logits-based fine-tuning framework that integrates the strengths of supervised learning and knowledge distillation. Our approach constructs enriched training targets by combining teacher logits with ground truth labels, preserving both correctness and linguistic diversity. This ensures more reliable and effective training. We constructed a large-scale 1.2M logits dataset and trained a series of science-focused models. Experimental results demonstrate that our method achieves significant improvements, with accuracy gains of 18% on Mawps and 22.7% on TabMWP. Across nine widely used mathematical benchmarks, our method consistently outperforms prior SFT models, achieving an average improvement of 7.28%. Codes are available at https://github.com/dvlab-research/Logits-Based-Finetuning.
URLs: https://github.com/dvlab-research/Logits-Based-Finetuning.
Authors: Farzaneh Mahdisoltani, Saeed Mahdisoltani, Roger B. Grosse, David J. Fleet
Abstract: Understanding the internal representations and decision mechanisms of deep neural networks remains a critical open challenge. While existing interpretability methods often identify influential input regions, they may not elucidate how a model distinguishes between classes or what specific changes would transition an input from one category to another. To address these limitations, we propose a novel framework that visualizes the implicit path between classes by treating the network gradient as a form of infinitesimal motion. Drawing inspiration from phase-based motion magnification, we first decompose images using invertible transforms-specifically the Complex Steerable Pyramid-then compute class-conditional gradients in the transformed space. Rather than iteratively integrating the gradient to trace a full path, we amplify the one-step gradient to the input and perform a linear extrapolation to expose how the model moves from source to target class. By operating in the steerable pyramid domain, these amplified gradients produce semantically meaningful, spatially coherent morphs that highlight the classifier's most sensitive directions, giving insight into the geometry of its decision boundaries. Experiments on both synthetic and real-world datasets demonstrate that our phase-focused extrapolation yields perceptually aligned, semantically meaningful transformations, offering a novel, interpretable lens into neural classifiers' internal representations.
Authors: Egor Petrov, Grigoriy Evseev, Aleksey Antonov, Andrey Veprikov, Pavel Plyusnin, Nikolay Bushkov, Stanislav Moiseev, Aleksandr Beznosikov
Abstract: Fine-tuning Large Language Models (LLMs) is essential for adapting pre-trained models to downstream tasks. Yet traditional first-order optimizers such as Stochastic Gradient Descent (SGD) and Adam incur prohibitive memory and computational costs that scale poorly with model size. In this paper, we investigate zero-order (ZO) optimization methods as a memory- and compute-efficient alternative, particularly in the context of parameter-efficient fine-tuning techniques like LoRA. We propose $\texttt{JAGUAR SignSGD}$, a ZO momentum-based algorithm that extends ZO SignSGD, requiring the same number of parameters as the standard ZO SGD and only $\mathcal{O}(1)$ function evaluations per iteration. To the best of our knowledge, this is the first study to establish rigorous convergence guarantees for SignSGD in the stochastic ZO case. We further propose $\texttt{JAGUAR Muon}$, a novel ZO extension of the Muon optimizer that leverages the matrix structure of model parameters, and we provide its convergence rate under arbitrary stochastic noise. Through extensive experiments on challenging LLM fine-tuning benchmarks, we demonstrate that the proposed algorithms meet or exceed the convergence quality of standard first-order methods, achieving significant memory reduction. Our theoretical and empirical results establish new ZO optimization methods as a practical and theoretically grounded approach for resource-constrained LLM adaptation. Our code is available at https://github.com/brain-mmo-lab/ZO_LLM
Authors: Jiajun He, Jos\'e Miguel Hern\'andez-Lobato, Yuanqi Du, Francisco Vargas
Abstract: In this paper, we introduce the Radon-Nikodym Estimator (RNE), a flexible, plug-and-play framework for diffusion inference-time density estimation and control, based on the concept of the density ratio between path distributions. RNE connects and unifies a variety of existing density estimation and inference-time control methods under a single and intuitive perspective, stemming from basic variational inference and probabilistic principles therefore offering both theoretical clarity and practical versatility. Experiments demonstrate that RNE delivers strong results in diffusion density estimation, and offers broad applicability to inference-time control tasks -- such as annealing, diffusion model composition, and reward-tilting -- with promising inference-time scaling performance.
Authors: Fardis Nadimi, Payam Abdisarabshali, Kasra Borazjani, Jacob Chakareski, Seyyedali Hosseinalipour
Abstract: Extended reality (XR) systems, which consist of virtual reality (VR), augmented reality (AR), and mixed reality (XR), offer a transformative interface for immersive, multi-modal, and embodied human-computer interaction. In this paper, we envision that multi-modal multi-task (M3T) federated foundation models (FedFMs) can offer transformative capabilities for XR systems through integrating the representational strength of M3T foundation models (FMs) with the privacy-preserving model training principles of federated learning (FL). We present a modular architecture for FedFMs, which entails different coordination paradigms for model training and aggregations. Central to our vision is the codification of XR challenges that affect the implementation of FedFMs under the SHIFT dimensions: (1) Sensor and modality diversity, (2) Hardware heterogeneity and system-level constraints, (3) Interactivity and embodied personalization, (4) Functional/task variability, and (5) Temporality and environmental variability. We illustrate the manifestation of these dimensions across a set of emerging and anticipated applications of XR systems. Finally, we propose evaluation metrics, dataset requirements, and design tradeoffs necessary for the development of resource-aware FedFMs in XR. This perspective aims to chart the technical and conceptual foundations for context-aware privacy-preserving intelligence in the next generation of XR systems.
Authors: Tianjun Yao, Haoxuan Li, Yongqiang Chen, Tongliang Liu, Le Song, Eric Xing, Zhiqiang Shen
Abstract: Graph Neural Networks (GNNs) often encounter significant performance degradation under distribution shifts between training and test data, hindering their applicability in real-world scenarios. Recent studies have proposed various methods to address the out-of-distribution generalization challenge, with many methods in the graph domain focusing on directly identifying an invariant subgraph that is predictive of the target label. However, we argue that identifying the edges from the invariant subgraph directly is challenging and error-prone, especially when some spurious edges exhibit strong correlations with the targets. In this paper, we propose PrunE, the first pruning-based graph OOD method that eliminates spurious edges to improve OOD generalizability. By pruning spurious edges, PrunE retains the invariant subgraph more comprehensively, which is critical for OOD generalization. Specifically, PrunE employs two regularization terms to prune spurious edges: 1) graph size constraint to exclude uninformative spurious edges, and 2) $\epsilon$-probability alignment to further suppress the occurrence of spurious edges. Through theoretical analysis and extensive experiments, we show that PrunE achieves superior OOD performance and outperforms previous state-of-the-art methods significantly. Codes are available at: \href{https://github.com/tianyao-aka/PrunE-GraphOOD}{https://github.com/tianyao-aka/PrunE-GraphOOD}.
URLs: https://github.com/tianyao-aka/PrunE-GraphOOD, https://github.com/tianyao-aka/PrunE-GraphOOD
Authors: Anastasia Koloskova, Youssef Allouah, Animesh Jha, Rachid Guerraoui, Sanmi Koyejo
Abstract: We address the problem of machine unlearning, where the goal is to remove the influence of specific training data from a model upon request, motivated by privacy concerns and regulatory requirements such as the "right to be forgotten." Unfortunately, existing methods rely on restrictive assumptions or lack formal guarantees. To this end, we propose a novel method for certified machine unlearning, leveraging the connection between unlearning and privacy amplification by stochastic post-processing. Our method uses noisy fine-tuning on the retain data, i.e., data that does not need to be removed, to ensure provable unlearning guarantees. This approach requires no assumptions about the underlying loss function, making it broadly applicable across diverse settings. We analyze the theoretical trade-offs in efficiency and accuracy and demonstrate empirically that our method not only achieves formal unlearning guarantees but also performs effectively in practice, outperforming existing baselines. Our code is available at https://github.com/stair-lab/certified-unlearning-neural-networks-icml-2025
URLs: https://github.com/stair-lab/certified-unlearning-neural-networks-icml-2025
Authors: Mingyi Li, Michael R. Metel, Akiko Takeda
Abstract: The K-means algorithm is one of the most widely studied clustering algorithms in machine learning. While extensive research has focused on its ability to achieve a globally optimal solution, there still lacks a rigorous analysis of its local optimality guarantees. In this paper, we first present conditions under which the K-means algorithm converges to a locally optimal solution. Based on this, we propose simple modifications to the K-means algorithm which ensure local optimality in both the continuous and discrete sense, with the same computational complexity as the original K-means algorithm. As the dissimilarity measure, we consider a general Bregman divergence, which is an extension of the squared Euclidean distance often used in the K-means algorithm. Numerical experiments confirm that the K-means algorithm does not always find a locally optimal solution in practice, while our proposed methods provide improved locally optimal solutions with reduced clustering loss. Our code is available at https://github.com/lmingyi/LO-K-means.
Authors: Ilja Kuzborskij, Yasin Abbasi Yadkori
Abstract: We consider a high-probability non-asymptotic confidence estimation in the $\ell^2$-regularized non-linear least-squares setting with fixed design. In particular, we study confidence estimation for local minimizers of the regularized training loss. We show a pointwise confidence bound, meaning that it holds for the prediction on any given fixed test input $x$. Importantly, the proposed confidence bound scales with similarity of the test input to the training data in the implicit feature space of the predictor (for instance, becoming very large when the test input lies far outside of the training data). This desirable last feature is captured by the weighted norm involving the inverse-Hessian matrix of the objective function, which is a generalized version of its counterpart in the linear setting, $x^{\top} \text{Cov}^{-1} x$. Our generalized result can be regarded as a non-asymptotic counterpart of the classical confidence interval based on asymptotic normality of the MLE estimator. We propose an efficient method for computing the weighted norm, which only mildly exceeds the cost of a gradient computation of the loss function. Finally, we complement our analysis with empirical evidence showing that the proposed confidence bound provides better coverage/width trade-off compared to a confidence estimation by bootstrapping, which is a gold-standard method in many applications involving non-linear predictors such as neural networks.
Authors: Kevin Frans, Sergey Levine, Pieter Abbeel
Abstract: In this work, we take an experimentally grounded look at neural network optimization. Building on the Shampoo family of algorithms, we identify and alleviate three key issues, resulting in the proposed SPlus method. First, we find that naive Shampoo is prone to divergence when matrix-inverses are cached for long periods. We introduce an alternate bounded update combining a historical eigenbasis with instantaneous normalization, resulting in across-the-board stability and significantly lower computational requirements. Second, we adapt a shape-aware scaling to enable learning rate transfer across network width. Third, we find that high learning rates result in large parameter noise, and propose a simple iterate-averaging scheme which unblocks faster learning. To properly confirm these findings, we introduce a pointed Transformer training benchmark, considering three objectives (language modelling, image classification, and diffusion modelling) across different stages of training. On average, SPlus is able to reach the validation performance of Adam within 44% of the gradient steps and 62% of the wallclock time.
Authors: Weijie Guan, Haohui Wang, Jian Kang, Lihui Liu, Dawei Zhou
Abstract: Graph learning has been crucial to many real-world tasks, but they are often studied with a closed-world assumption, with all possible labels of data known a priori. To enable effective graph learning in an open and noisy environment, it is critical to inform the model users when the model makes a wrong prediction to in-distribution data of a known class, i.e., misclassification detection or when the model encounters out-of-distribution from novel classes, i.e., out-of-distribution detection. This paper introduces Evidential Reasoning Network (EVINET), a framework that addresses these two challenges by integrating Beta embedding within a subjective logic framework. EVINET includes two key modules: Dissonance Reasoning for misclassification detection and Vacuity Reasoning for out-of-distribution detection. Extensive experiments demonstrate that EVINET outperforms state-of-the-art methods across multiple metrics in the tasks of in-distribution classification, misclassification detection, and out-of-distribution detection. EVINET demonstrates the necessity of uncertainty estimation and logical reasoning for misclassification detection and out-of-distribution detection and paves the way for open-world graph learning. Our code and data are available at https://github.com/SSSKJ/EviNET.
Authors: Yijia Dai, Zhaolin Gao, Yahya Sattar, Sarah Dean, Jennifer J. Sun
Abstract: Hidden Markov Models (HMMs) are foundational tools for modeling sequential data with latent Markovian structure, yet fitting them to real-world data remains computationally challenging. In this work, we show that pre-trained large language models (LLMs) can effectively model data generated by HMMs via in-context learning (ICL)$\unicode{x2013}$their ability to infer patterns from examples within a prompt. On a diverse set of synthetic HMMs, LLMs achieve predictive accuracy approaching the theoretical optimum. We uncover novel scaling trends influenced by HMM properties, and offer theoretical conjectures for these empirical observations. We also provide practical guidelines for scientists on using ICL as a diagnostic tool for complex data. On real-world animal decision-making tasks, ICL achieves competitive performance with models designed by human experts. To our knowledge, this is the first demonstration that ICL can learn and predict HMM-generated sequences$\unicode{x2013}$an advance that deepens our understanding of in-context learning in LLMs and establishes its potential as a powerful tool for uncovering hidden structure in complex scientific data.
Authors: Ziwen Wang, Jiajun Fan, Ruihan Guo, Thao Nguyen, Heng Ji, Ge Liu
Abstract: Protein generative models have shown remarkable promise in protein design but still face limitations in success rate, due to the scarcity of high-quality protein datasets for supervised pretraining. We present ProteinZero, a novel framework that enables scalable, automated, and continuous self-improvement of the inverse folding model through online reinforcement learning. To achieve computationally tractable online feedback, we introduce efficient proxy reward models based on ESM-fold and a novel rapid ddG predictor that significantly accelerates evaluation speed. ProteinZero employs a general RL framework balancing multi-reward maximization, KL-divergence from a reference model, and a novel protein-embedding level diversity regularization that prevents mode collapse while promoting higher sequence diversity. Through extensive experiments, we demonstrate that ProteinZero substantially outperforms existing methods across every key metric in protein design, achieving significant improvements in structural accuracy, designability, thermodynamic stability, and sequence diversity. Most impressively, ProteinZero reduces design failure rates by approximately 36% - 48% compared to widely-used methods like ProteinMPNN, ESM-IF and InstructPLM, consistently achieving success rates exceeding 90% across diverse and complex protein folds. Notably, the entire RL run on CATH-4.3 can be done with a single 8 X GPU node in under 3 days, including reward computation. Our work establishes a new paradigm for protein design where models evolve continuously from their own generated outputs, opening new possibilities for exploring the vast protein design space.
Authors: Hao Li, Bowen Deng, Chang Xu, Zhiyuan Feng, Viktor Schlegel, Yu-Hao Huang, Yizheng Sun, Jingyuan Sun, Kailai Yang, Yiyao Yu, Jiang Bian
Abstract: A unified foundation model for medical time series -- pretrained on open access and ethics board-approved medical corpora -- offers the potential to reduce annotation burdens, minimize model customization, and enable robust transfer across clinical institutions, modalities, and tasks, particularly in data-scarce or privacy-constrained environments. However, existing generalist time series foundation models struggle to handle medical time series data due to their inherent challenges, including irregular intervals, heterogeneous sampling rates, and frequent missing values. To address these challenges, we introduce MIRA, a unified foundation model specifically designed for medical time series forecasting. MIRA incorporates a Continuous-Time Rotary Positional Encoding that enables fine-grained modeling of variable time intervals, a frequency-specific mixture-of-experts layer that routes computation across latent frequency regimes to further promote temporal specialization, and a Continuous Dynamics Extrapolation Block based on Neural ODE that models the continuous trajectory of latent states, enabling accurate forecasting at arbitrary target timestamps. Pretrained on a large-scale and diverse medical corpus comprising over 454 billion time points collect from publicly available datasets, MIRA achieves reductions in forecasting errors by an average of 10% and 7% in out-of-distribution and in-distribution scenarios, respectively, when compared to other zero-shot and fine-tuned baselines. We also introduce a comprehensive benchmark spanning multiple downstream clinical tasks, establishing a foundation for future research in medical time series modeling.
Authors: Chenxi Liu, Tianyi Xiong, Ruibo Chen, Yihan Wu, Junfeng Guo, Tianyi Zhou, Heng Huang
Abstract: The task adaptation and alignment of Large Multimodal Models (LMMs) have been significantly advanced by instruction tuning and further strengthened by recent preference optimization. Yet, most LMMs still suffer from severe modality imbalance during reasoning, i.e., outweighing language prior biases over visual inputs, which bottlenecks their generalization to downstream tasks and causes hallucinations. However, existing preference optimization approaches for LMMs do not focus on restraining the internal biases of their Large Language Model (LLM) backbones when curating the training data. Moreover, they heavily rely on offline data and lack the capacity to explore diverse responses adaptive to dynamic distributional shifts during training. Meanwhile, Group Relative Policy Optimization (GRPO), a recent method using online-generated data and verified rewards to improve reasoning capabilities, remains largely underexplored in LMM alignment. In this paper, we propose a novel preference learning framework, Modality-Balancing Preference Optimization (MBPO), to address the modality imbalance in LMMs. MBPO constructs a more effective offline preference dataset by generating hard negatives, i.e., rejected responses misled by LLM biases due to limited usage of visual information, through adversarial perturbation of input images. Moreover, MBPO leverages the easy-to-verify nature of close-ended tasks to generate online responses with verified rewards. GRPO is then employed to train the model with offline-online hybrid data. Extensive experiments demonstrate that MBPO can enhance LMM performance on challenging vision-language tasks and effectively reduce hallucinations.
Authors: Yiming Wang, Hao Peng, Senzhang Wang, Haohua Du, Chunyang Liu, Jia Wu, Guanlin Wu
Abstract: Traffic data imputation is fundamentally important to support various applications in intelligent transportation systems such as traffic flow prediction. However, existing time-to-space sequential methods often fail to effectively extract features in block-wise missing data scenarios. Meanwhile, the static graph structure for spatial feature propagation significantly constrains the models flexibility in handling the distribution shift issue for the nonstationary traffic data. To address these issues, this paper proposes a SpatioTemporal Attention Mixture of experts network named STAMImputer for traffic data imputation. Specifically, we introduce a Mixture of Experts (MoE) framework to capture latent spatio-temporal features and their influence weights, effectively imputing block missing. A novel Low-rank guided Sampling Graph ATtention (LrSGAT) mechanism is designed to dynamically balance the local and global correlations across road networks. The sampled attention vectors are utilized to generate dynamic graphs that capture real-time spatial correlations. Extensive experiments are conducted on four traffic datasets for evaluation. The result shows STAMImputer achieves significantly performance improvement compared with existing SOTA approaches. Our codes are available at https://github.com/RingBDStack/STAMImupter.
Authors: Zitong Huang, Mansooreh Montazerin, Ajitesh Srivastava
Abstract: Designing neural networks typically relies on manual trial and error or a neural architecture search (NAS) followed by weight training. The former is time-consuming and labor-intensive, while the latter often discretizes architecture search and weight optimization. In this paper, we propose a fundamentally different approach that simultaneously optimizes both the architecture and the weights of a neural network. Our framework first trains a universal multi-scale autoencoder that embeds both architectural and parametric information into a continuous latent space, where functionally similar neural networks are mapped closer together. Given a dataset, we then randomly initialize a point in the embedding space and update it via gradient descent to obtain the optimal neural network, jointly optimizing its structure and weights. The optimization process incorporates sparsity and compactness penalties to promote efficient models. Experiments on synthetic regression tasks demonstrate that our method effectively discovers sparse and compact neural networks with strong performance.
Authors: Katherine Tieu, Dongqi Fu, Zihao Li, Ross Maciejewski, Jingrui He
Abstract: Accurate predictions rely on the expressiveness power of graph deep learning frameworks like graph neural networks and graph transformers, where a positional encoding mechanism has become much more indispensable in recent state-of-the-art works to record the canonical position information. However, the current positional encoding is limited in three aspects: (1) most positional encoding methods use pre-defined, and fixed functions, which are inadequate to adapt to the complex attributed graphs; (2) a few pioneering works proposed the learnable positional encoding but are still limited to the structural information, not considering the real-world time-evolving topological and feature information; (3) most positional encoding methods are equipped with transformers' attention mechanism to fully leverage their capabilities, where the dense or relational attention is often unaffordable on large-scale structured data. Hence, we aim to develop Learnable Spatial-Temporal Positional Encoding in an effective and efficient manner and propose a simple temporal link prediction model named L-STEP. Briefly, for L-STEP, we (1) prove the proposed positional learning scheme can preserve the graph property from the spatial-temporal spectral viewpoint, (2) verify that MLPs can fully exploit the expressiveness and reach transformers' performance on that encoding, (3) change different initial positional encoding inputs to show robustness, (4) analyze the theoretical complexity and obtain less empirical running time than SOTA, and (5) demonstrate its temporal link prediction out-performance on 13 classic datasets and with 10 algorithms in both transductive and inductive settings using 3 different sampling strategies. Also, L-STEP obtains the leading performance in the newest large-scale TGB benchmark. Our code is available at https://github.com/kthrn22/L-STEP.
Authors: Shuo Yang, Qihui Zhang, Yuyang Liu, Yue Huang, Xiaojun Jia, Kunpeng Ning, Jiayu Yao, Jigang Wang, Hailiang Dai, Yibing Song, Li Yuan
Abstract: Large language models (LLMs) are vulnerable to safety risks during fine-tuning, where small amounts of malicious or harmless data can compromise safeguards. In this paper, building on the concept of alignment direction -- defined by the weight difference between aligned and unaligned models -- we observe that perturbations along this direction preserve model safety. In contrast, perturbations along directions orthogonal to this alignment are strongly linked to harmful direction perturbations, rapidly degrading safety and framing the parameter space as a narrow safety basin. Based on this insight, we propose a methodology for safety fine-tuning called AsFT (Anchoring Safety in Fine-Tuning), which integrates a regularization term into the training objective. This term uses the alignment direction as an anchor to suppress updates in harmful directions, ensuring that fine-tuning is constrained within the narrow safety basin. Extensive experiments on multiple datasets show that AsFT outperforms Safe LoRA, reducing harmful behavior by 7.60 percent, improving model performance by 3.44 percent, and maintaining robust performance across various experimental settings. Code is available at https://github.com/PKU-YuanGroup/AsFT
Authors: Panlong Wu, Ting Wang, Yifei Zhong, Haoqi Zhang, Zitong Wang, Fangxin Wang
Abstract: Communication system formulation is critical for advancing 6G and future wireless technologies, yet it remains a complex, expertise-intensive task. While Large Language Models (LLMs) offer potential, existing general-purpose models often lack the specialized domain knowledge, nuanced reasoning capabilities, and access to high-quality, domain-specific training data required for adapting a general LLM into an LLM specially for communication system formulation. To bridge this gap, we introduce DeepForm, the first reasoning LLM specially for automated communication system formulation. We propose the world-first large-scale, open-source dataset meticulously curated for this domain called Communication System Formulation Reasoning Corpus (CSFRC). Our framework employs a two-stage training strategy: first, Supervised Fine-Tuning (SFT) with Chain-of-Thought (CoT) data to distill domain knowledge; second, a novel rule-based Reinforcement Learning (RL) algorithm, C-ReMax based on ReMax, to cultivate advanced modeling capabilities and elicit sophisticated reasoning patterns like self-correction and verification. Extensive experiments demonstrate that our model achieves state-of-the-art performance, significantly outperforming larger proprietary LLMs on diverse senerios. We will release related resources to foster further research in this area after the paper is accepted.
Authors: Alvise Dei Rossi, Matteo Metaldi, Michal Bechny, Irina Filchenko, Julia van der Meer, Markus H. Schmidt, Claudio L. A. Bassetti, Athina Tzovara, Francesca D. Faraci, Luigi Fiorillo
Abstract: Despite advances in deep learning for automatic sleep staging, clinical adoption remains limited due to challenges in fair model evaluation, generalization across diverse datasets, model bias, and variability in human annotations. We present SLEEPYLAND, an open-source sleep staging evaluation framework designed to address these barriers. It includes more than 220'000 hours in-domain (ID) sleep recordings, and more than 84'000 hours out-of-domain (OOD) sleep recordings, spanning a broad range of ages, sleep-wake disorders, and hardware setups. We release pre-trained models based on high-performing SoA architectures and evaluate them under standardized conditions across single- and multi-channel EEG/EOG configurations. We introduce SOMNUS, an ensemble combining models across architectures and channel setups via soft voting. SOMNUS achieves robust performance across twenty-four different datasets, with macro-F1 scores between 68.7% and 87.2%, outperforming individual models in 94.9% of cases. Notably, SOMNUS surpasses previous SoA methods, even including cases where compared models were trained ID while SOMNUS treated the same data as OOD. Using a subset of the BSWR (N=6'633), we quantify model biases linked to age, gender, AHI, and PLMI, showing that while ensemble improves robustness, no model architecture consistently minimizes bias in performance and clinical markers estimation. In evaluations on OOD multi-annotated datasets (DOD-H, DOD-O), SOMNUS exceeds the best human scorer, i.e., MF1 85.2% vs 80.8% on DOD-H, and 80.2% vs 75.9% on DOD-O, better reproducing the scorer consensus than any individual expert (k = 0.89/0.85 and ACS = 0.95/0.94 for healthy/OSA cohorts). Finally, we introduce ensemble disagreement metrics - entropy and inter-model divergence based - predicting regions of scorer disagreement with ROC AUCs up to 0.828, offering a data-driven proxy for human uncertainty.
Authors: Phuc Minh Nguyen, Ngoc-Hieu Nguyen, Duy H. M. Nguyen, Anji Liu, An Mai, Binh T. Nguyen, Daniel Sonntag, Khoa D. Doan
Abstract: Direct Alignment Algorithms (DAAs) such as Direct Preference Optimization (DPO) have emerged as alternatives to the standard Reinforcement Learning from Human Feedback (RLHF) for aligning large language models (LLMs) with human values. However, these methods are more susceptible to over-optimization, in which the model drifts away from the reference policy, leading to degraded performance as training progresses. This paper proposes a novel importance-sampling approach to mitigate the over-optimization problem of offline DAAs. This approach, called (IS-DAAs), multiplies the DAA objective with an importance ratio that accounts for the reference policy distribution. IS-DAAs additionally avoid the high variance issue associated with importance sampling by clipping the importance ratio to a maximum value. Our extensive experiments demonstrate that IS-DAAs can effectively mitigate over-optimization, especially under low regularization strength, and achieve better performance than other methods designed to address this problem. Our implementations are provided publicly at this link.
Authors: Luca Beurer-Kellner, Beat Buesser Ana-Maria Cre\c{t}u, Edoardo Debenedetti, Daniel Dobos, Daniel Fabian, Marc Fischer, David Froelicher, Kathrin Grosse, Daniel Naeff, Ezinwanne Ozoani, Andrew Paverd, Florian Tram\`er, V\'aclav Volhejn
Abstract: As AI agents powered by Large Language Models (LLMs) become increasingly versatile and capable of addressing a broad spectrum of tasks, ensuring their security has become a critical challenge. Among the most pressing threats are prompt injection attacks, which exploit the agent's resilience on natural language inputs -- an especially dangerous threat when agents are granted tool access or handle sensitive information. In this work, we propose a set of principled design patterns for building AI agents with provable resistance to prompt injection. We systematically analyze these patterns, discuss their trade-offs in terms of utility and security, and illustrate their real-world applicability through a series of case studies.
Authors: Ivan Rubachev, Akim Kotelnikov, Nikolay Kartashev, Artem Babenko
Abstract: Foundation models are an emerging research direction in tabular deep learning. Notably, TabPFNv2 recently claimed superior performance over traditional GBDT-based methods on small-scale datasets using an in-context learning paradigm, which does not adapt model parameters to target datasets. However, the optimal finetuning approach for adapting tabular foundational models, and how this adaptation reshapes their internal mechanisms, remains underexplored. While prior works studied finetuning for earlier foundational models, inconsistent findings and TabPFNv2's unique architecture necessitate fresh investigation. To address these questions, we first systematically evaluate various finetuning strategies on diverse datasets. Our findings establish full finetuning as the most practical solution for TabPFNv2 in terms of time-efficiency and effectiveness. We then investigate how finetuning alters TabPFNv2's inner mechanisms, drawing an analogy to retrieval-augmented models. We reveal that the success of finetuning stems from the fact that after gradient-based adaptation, the dot products of the query-representations of test objects and the key-representations of in-context training objects more accurately reflect their target similarity. This improved similarity allows finetuned TabPFNv2 to better approximate target dependency by appropriately weighting relevant in-context samples, improving the retrieval-based prediction logic. From the practical perspective, we managed to finetune TabPFNv2 on datasets with up to 50K objects, observing performance improvements on almost all tasks. More precisely, on academic datasets with I.I.D. splits, finetuning allows TabPFNv2 to achieve state-of-the-art results, while on datasets with gradual temporal shifts and rich feature sets, TabPFNv2 is less stable and prior methods remain better.
Authors: Steffen van Bergerem
Abstract: We study Boolean classification problems over relational background structures in the logical framework introduced by Grohe and Tur\'an (TOCS 2004). It is known (Grohe and Ritzert, LICS 2017) that classifiers definable in first-order logic over structures of polylogarithmic degree can be learned in sublinear time, where the degree of the structure and the running time are measured in terms of the size of the structure. We generalise the results to the first-order logic with counting FOCN, which was introduced by Kuske and Schweikardt (LICS 2017) as an expressive logic generalising various other counting logics. Specifically, we prove that classifiers definable in FOCN over classes of structures of polylogarithmic degree can be consistently learned in sublinear time. This can be seen as a first step towards extending the learning framework to include numerical aspects of machine learning. We extend the result to agnostic probably approximately correct (PAC) learning for classes of structures of degree at most $(\log \log n)^c$ for some constant $c$. Moreover, we show that bounding the degree is crucial to obtain sublinear-time learning algorithms. That is, we prove that, for structures of unbounded degree, learning is not possible in sublinear time, even for classifiers definable in plain first-order logic.
Authors: Angus Lowe, Ashwin Nayak
Abstract: We study the problems of quantum tomography and shadow tomography using measurements performed on individual, identical copies of an unknown $d$-dimensional state. We first revisit a known lower bound due to Haah et al. (2017) on quantum tomography with accuracy $\epsilon$ in trace distance, when the measurements choices are independent of previously observed outcomes (i.e., they are nonadaptive). We give a succinct proof of this result. This leads to stronger lower bounds when the learner uses measurements with a constant number of outcomes. In particular, this rigorously establishes the optimality of the folklore ``Pauli tomography" algorithm in terms of its sample complexity. We also derive novel bounds of $\Omega(r^2 d/\epsilon^2)$ and $\Omega(r^2 d^2/\epsilon^2)$ for learning rank $r$ states using arbitrary and constant-outcome measurements, respectively, in the nonadaptive case. In addition to the sample complexity, a resource of practical significance for learning quantum states is the number of different measurements used by an algorithm. We extend our lower bounds to the case where the learner performs possibly adaptive measurements from a fixed set of $\exp(O(d))$ measurements. This implies in particular that adaptivity does not give us any advantage using single-copy measurements that are efficiently implementable. We also obtain a similar bound in the case where the goal is to predict the expectation values of a given sequence of observables, a task known as shadow tomography. Finally, in the case of adaptive, single-copy measurements implementable with polynomial-size circuits, we prove that a straightforward strategy based on computing sample means of the given observables is optimal.
Authors: Juhyung Park, Dongwon Park, Sooyeon Ji, Hyeong-Geol Shin, Se Young Chun, Jongho Lee
Abstract: Denoising of magnetic resonance images is beneficial in improving the quality of low signal-to-noise ratio images. Recently, denoising using deep neural networks has demonstrated promising results. Most of these networks, however, utilize supervised learning, which requires large training images of noise-corrupted and clean image pairs. Obtaining training images, particularly clean images, is expensive and time-consuming. Hence, methods such as Noise2Noise (N2N) that require only pairs of noise-corrupted images have been developed to reduce the burden of obtaining training datasets. In this study, we propose a new self-supervised denoising method, Coil2Coil (C2C), that does not require the acquisition of clean images or paired noise-corrupted images for training. Instead, the method utilizes multichannel data from phased-array coils to generate training images. First, it divides and combines multichannel coil images into two images, one for input and the other for label. Then, they are processed to impose noise independence and sensitivity normalization such that they can be used for the training images of N2N. For inference, the method inputs a coil-combined image (e.g., DICOM image), enabling a wide application of the method. When evaluated using synthetic noise-added images, C2C shows the best performance against several self-supervised methods, reporting comparable outcomes to supervised methods. When testing the DICOM images, C2C successfully denoised real noise without showing structure-dependent residuals in the error maps. Because of the significant advantage of not requiring additional scans for clean or paired images, the method can be easily utilized for various clinical applications.
Authors: Ngoc Hoang Anh Mai, Victor Magron, Jean-Bernard Lasserre, Kim-Chuan Toh
Abstract: We consider polynomial optimization problems (POP) on a semialgebraic set contained in the nonnegative orthant (every POP on a compact set can be put in this format by a simple translation of the origin). Such a POP can be converted to an equivalent POP by squaring each variable. Using even symmetry and the concept of factor width, we propose a hierarchy of semidefinite relaxations based on the extension of P\'olya's Positivstellensatz by Dickinson-Povh. As its distinguishing and crucial feature, the maximal matrix size of each resulting semidefinite relaxation can be chosen arbitrarily and in addition, we prove that the sequence of values returned by the new hierarchy converges to the optimal value of the original POP at the rate $O(\varepsilon^{-c})$ if the semialgebraic set has nonempty interior. When applied to (i) robustness certification of multi-layer neural networks and (ii) computation of positive maximal singular values, our method based on P\'olya's Positivstellensatz provides better bounds and runs several hundred times faster than the standard Moment-SOS hierarchy.
Authors: Fedor Noskov, Maxim Panov
Abstract: Community detection is one of the most critical problems in modern network science. Its applications can be found in various fields, from protein modeling to social network analysis. Recently, many papers appeared studying the problem of overlapping community detection, where each node of a network may belong to several communities. In this work, we consider Mixed-Membership Stochastic Block Model (MMSB) first proposed by Airoldi et al. MMSB provides quite a general setting for modeling overlapping community structure in graphs. The central question of this paper is to reconstruct relations between communities given an observed network. We compare different approaches and establish the minimax lower bound on the estimation error. Then, we propose a new estimator that matches this lower bound. Theoretical results are proved under fairly general conditions on the considered model. Finally, we illustrate the theory in a series of experiments.
Authors: Simon Dirmeier, Carlo Albert, Fernando Perez-Cruz
Abstract: Neural likelihood estimation methods for simulation-based inference can suffer from performance degradation when the modeled data is very high-dimensional or lies along a lower-dimensional manifold, which is due to the inability of the density estimator to accurately estimate a density function. We present Surjective Sequential Neural Likelihood (SSNL) estimation, a novel member in the family of methods for simulation-based inference (SBI). SSNL fits a dimensionality-reducing surjective normalizing flow model and uses it as a surrogate likelihood function, which allows for computational inference via Markov chain Monte Carlo or variational Bayes methods. Among other benefits, SSNL avoids the requirement to manually craft summary statistics for inference of high-dimensional data sets, since the lower-dimensional representation is computed simultaneously with learning the likelihood and without additional computational overhead. We evaluate SSNL on a wide variety of experiments, including two challenging real-world examples from the astrophysics and neuroscience literatures, and show that it either outperforms or is on par with state-of-the-art methods, making it an excellent off-the-shelf estimator for SBI for high-dimensional data sets.
Authors: Jiri Nemecek, Tomas Pevny, Jakub Marecek
Abstract: The need to explain decisions made by AI systems is driven by both recent regulation and user demand. The decisions are often explainable only post hoc. In counterfactual explanations, one may ask what constitutes the best counterfactual explanation. Clearly, multiple criteria must be taken into account, although "distance from the sample" is a key criterion. Recent methods that consider the plausibility of a counterfactual seem to sacrifice this original objective. Here, we present a system that provides high-likelihood explanations that are, at the same time, close and sparse. We show that the search for the most likely explanations satisfying many common desiderata for counterfactual explanations can be modeled using Mixed-Integer Optimization (MIO). We use a Sum-Product Network (SPN) to estimate the likelihood of a counterfactual. To achieve that, we propose an MIO formulation of an SPN, which can be of independent interest. The source code with examples is available at https://github.com/Epanemu/LiCE.
Authors: Marien Renaud, Jean Prost, Arthur Leclaire, Nicolas Papadakis
Abstract: Plug-and-Play (PnP) algorithms are a class of iterative algorithms that address image inverse problems by combining a physical model and a deep neural network for regularization. Even if they produce impressive image restoration results, these algorithms rely on a non-standard use of a denoiser on images that are less and less noisy along the iterations, which contrasts with recent algorithms based on Diffusion Models (DM), where the denoiser is applied only on re-noised images. We propose a new PnP framework, called Stochastic deNOising REgularization (SNORE), which applies the denoiser only on images with noise of the adequate level. It is based on an explicit stochastic regularization, which leads to a stochastic gradient descent algorithm to solve ill-posed inverse problems. A convergence analysis of this algorithm and its annealing extension is provided. Experimentally, we prove that SNORE is competitive with respect to state-of-the-art methods on deblurring and inpainting tasks, both quantitatively and qualitatively.
Authors: Xuemei Gu, Mario Krenn
Abstract: The exponential growth in scientific publications poses a severe challenge for human researchers. It forces attention to more narrow sub-fields, which makes it challenging to discover new impactful research ideas and collaborations outside one's own field. While there are ways to predict a scientific paper's future citation counts, they need the research to be finished and the paper written, usually assessing impact long after the idea was conceived. Here we show how to predict the impact of onsets of ideas that have never been published by researchers. For that, we developed a large evolving knowledge graph built from more than 21 million scientific papers. It combines a semantic network created from the content of the papers and an impact network created from the historic citations of papers. Using machine learning, we can predict the dynamic of the evolving network into the future with high accuracy (AUC values beyond 0.9 for most experiments), and thereby the impact of new research directions. We envision that the ability to predict the impact of new ideas will be a crucial component of future artificial muses that can inspire new impactful and interesting scientific ideas.
Authors: Ali Rabiee, Sima Ghafoori, Anna Cetera, Maryam Norouzi, Walter Besio, Reza Abiri
Abstract: This study aims to enhance BCI applications for individuals with motor impairments by comparing the effectiveness of tripolar EEG (tEEG) with conventional EEG. The focus is on interpreting and decoding various grasping movements, such as power grasp and precision grasp. The goal is to determine which EEG technology is more effective in processing and translating grasp related neural signals. The approach involved experimenting on ten healthy participants who performed two distinct grasp movements: power grasp and precision grasp, with a no movement condition serving as the baseline. Our research presents a thorough comparison between EEG and tEEG in decoding grasping movements. This comparison spans several key parameters, including signal to noise ratio (SNR), spatial resolution via functional connectivity, ERPs, and wavelet time frequency analysis. Additionally, our study involved extracting and analyzing statistical features from the wavelet coefficients, and both binary and multiclass classification methods were employed. Four machine learning algorithms were used to evaluate the decoding accuracies. Our results indicated that tEEG demonstrated superior performance over conventional EEG in various aspects. This included a higher signal to noise ratio, enhanced spatial resolution, and more informative data in ERPs and wavelet time frequency analysis. The use of tEEG led to notable improvements in decoding accuracy for differentiating movement types. Specifically, tEEG achieved around 90% accuracy in binary and 75.97% for multiclass classification. These results are markedly better than those from standard EEG, which recorded a maximum of 77.85% and 61.27% in similar tasks, respectively. These findings highlight the superior effectiveness of tEEG over EEG in decoding grasp types and its competitive or superior performance in complex classifications compared with existing research.
Authors: Jingqun Tang, Chunhui Lin, Zhen Zhao, Shu Wei, Binghong Wu, Qi Liu, Yangfan He, Kuan Lu, Hao Feng, Yang Li, Siqi Wang, Lei Liao, Wei Shi, Yuliang Liu, Hao Liu, Yuan Xie, Xiang Bai, Can Huang
Abstract: Text-centric visual question answering (VQA) has made great strides with the development of Multimodal Large Language Models (MLLMs), yet open-source models still fall short of leading models like GPT4V and Gemini, partly due to a lack of extensive, high-quality instruction tuning data. To this end, we introduce a new approach for creating a massive, high-quality instruction-tuning dataset, Square-10M, which is generated using closed-source MLLMs. The data construction process, termed Square, consists of four steps: Self-Questioning, Answering, Reasoning, and Evaluation. Our experiments with Square-10M led to three key findings: 1) Our model, TextSquare, considerably surpasses open-source previous state-of-the-art Text-centric MLLMs and sets a new standard on OCRBench(62.2%). It even outperforms top-tier models like GPT4V and Gemini in 6 of 10 text-centric benchmarks. 2) Additionally, we demonstrate the critical role of VQA reasoning data in offering comprehensive contextual insights for specific questions. This not only improves accuracy but also significantly mitigates hallucinations. Specifically, TextSquare scores an average of 75.1% across four general VQA and hallucination evaluation datasets, outperforming previous state-of-the-art models. 3) Notably, the phenomenon observed in scaling text-centric VQA datasets reveals a vivid pattern: the exponential increase of instruction tuning data volume is directly proportional to the improvement in model performance, thereby validating the necessity of the dataset scale and the high quality of Square-10M.
Authors: Abdulrahman Diaa, Thomas Humphries, Florian Kerschbaum
Abstract: We study the problem of privacy-preserving $k$-means clustering in the horizontally federated setting. Existing federated approaches using secure computation suffer from substantial overheads and do not offer output privacy. At the same time, differentially private (DP) $k$-means algorithms either assume a trusted central curator or significantly degrade utility by adding noise in the local DP model. Naively combining the secure and central DP solutions results in a protocol with impractical overhead. Instead, our work provides enhancements to both the DP and secure computation components, resulting in a design that is faster, more private, and more accurate than previous work. By utilizing the computational DP model, we design a lightweight, secure aggregation-based approach that achieves five orders of magnitude speed-up over state-of-the-art related work. Furthermore, we not only maintain the utility of the state-of-the-art in the central model of DP, but we improve the utility further by designing a new DP clustering mechanism.
Authors: Sophie Ostmeier, Brian Axelrod, Maya Varma, Michael E. Moseley, Akshay Chaudhari, Curtis Langlotz
Abstract: Transformer architectures depend on explicit position encodings to capture token positional information. Rotary Position Encoding (RoPE) has emerged as a popular choice in language models due to its efficient encoding of relative position information through key-query rotations. However, RoPE faces significant limitations beyond language processing: it is constrained to one-dimensional sequence data and, even with learnable phases, offers limited representational capacity. We address these challenges with Lie Relative Encodings (LieRE), which generalizes RoPE to high-dimensional rotation matrices by leveraging their Lie group structure. Through extensive evaluation on three image datasets across 2D and 3D classification tasks, LieRE achieves 1.5% improvement over state-of-the-art baselines on 2D tasks and 1% on 3D tasks, while demonstrating superior generalization to higher resolutions. Our implementation is computationally efficient, with results reproducible on 4 A100 GPUs in 30 minutes on CIFAR100. Our code is available at https://github.com/StanfordMIMI/LieRE.
Authors: Melvin Wong, Jiao Liu, Thiago Rios, Stefan Menzel, Yew Soon Ong
Abstract: In this paper, we introduce LLM-driven MultiTask Evolutionary Algorithm (LLM2TEA), the first agentic AI designer within a generative evolutionary multitasking (GEM) framework that promotes the crossover and synergy of designs from multiple domains, leading to innovative solutions that transcend individual disciplines. Of particular interest is the discovery of objects that are not only innovative but also conform to the physical specifications of the real world in science and engineering. LLM2TEA comprises a large language model to initialize a population of genotypes (defined by text prompts) describing the objects of interest, a text-to-3D generative model to produce phenotypes from these prompts, a classifier to interpret the semantic representations of the objects, and a physics simulation model to assess their physical properties. We propose several novel LLM-based multitask evolutionary operators to guide the search toward the discovery of high-performing practical objects. Experimental results in conceptual design optimization validate the effectiveness of LLM2TEA, revealing from 97\% to 174\% improvement in the diversity of innovative objects compared to the present text-to-3D generative model baseline. In addition, more than 73\% of the generated designs have better physical performance than the top 1\% percentile of the designs generated in the baseline. Moreover, LLM2TEA generates designs that are not only aesthetically creative but also functional in real-world applications. Several of these designs have been successfully 3D-printed, emphasizing the proposed approach's capacity to transform AI-generated outputs into tangible physical objects. The designs produced by LLM2TEA meets practical requirements while showcasing creative and innovative features, underscoring its potential applications in complex design optimization and discovery.
Authors: Shane Arora, Marzena Karpinska, Hung-Ting Chen, Ipsita Bhattacharjee, Mohit Iyyer, Eunsol Choi
Abstract: Despite rising global usage of large language models (LLMs), their ability to generate long-form answers to culturally specific questions remains unexplored in many languages. To fill this gap, we perform the first study of textual multilingual long-form QA by creating CaLMQA, a dataset of 51.7K culturally specific questions across 23 different languages. We define culturally specific questions as those that refer to concepts unique to one or a few cultures, or have different answers depending on the cultural or regional context. We obtain these questions by crawling naturally-occurring questions from community web forums in high-resource languages, and by hiring native speakers to write questions in under-resourced, rarely-studied languages such as Fijian and Kirundi. Our data collection methodologies are translation-free, enabling the collection of culturally unique questions like "Kuber iki umwami wa mbere w'uburundi yitwa Ntare?" (Kirundi; English translation: "Why was the first king of Burundi called Ntare (Lion)?"). We evaluate factuality, relevance and surface-level quality of LLM-generated long-form answers, finding that (1) for many languages, even the best models make critical surface-level errors (e.g., answering in the wrong language, repetition), especially for low-resource languages; and (2) answers to culturally specific questions contain more factual errors than answers to culturally agnostic questions -- questions that have consistent meaning and answer across many cultures. We release CaLMQA to facilitate future research in cultural and multilingual long-form QA.
Authors: Changde Du, Kaicheng Fu, Bincheng Wen, Yi Sun, Jie Peng, Wei Wei, Ying Gao, Shengpei Wang, Chuncheng Zhang, Jinpeng Li, Shuang Qiu, Le Chang, Huiguang He
Abstract: Understanding how humans conceptualize and categorize natural objects offers critical insights into perception and cognition. With the advent of Large Language Models (LLMs), a key question arises: can these models develop human-like object representations from linguistic and multimodal data? In this study, we combined behavioral and neuroimaging analyses to explore the relationship between object concept representations in LLMs and human cognition. We collected 4.7 million triplet judgments from LLMs and Multimodal LLMs (MLLMs) to derive low-dimensional embeddings that capture the similarity structure of 1,854 natural objects. The resulting 66-dimensional embeddings were stable, predictive, and exhibited semantic clustering similar to human mental representations. Remarkably, the dimensions underlying these embeddings were interpretable, suggesting that LLMs and MLLMs develop human-like conceptual representations of objects. Further analysis showed strong alignment between model embeddings and neural activity patterns in brain regions such as EBA, PPA, RSC, and FFA. This provides compelling evidence that the object representations in LLMs, while not identical to human ones, share fundamental similarities that reflect key aspects of human conceptual knowledge. Our findings advance the understanding of machine intelligence and inform the development of more human-like artificial cognitive systems.
Authors: Syed Zahid Husain, Leo Separovic, Jean-Fran\c{c}ois Caron, Rabah Aider, Mark Buehner, St\'ephane Chamberland, Ervig Lapalme, Ron McTaggart-Cowan, Christopher Subich, Paul A. Vaillancourt, Jing Yang, Ayrton Zadra
Abstract: Operational meteorological forecasting has long relied on physics-based numerical weather prediction (NWP) models. Recently, this landscape has faced disruption by the advent of data-driven artificial intelligence (AI)-based weather models, which offer tremendous computational performance and competitive forecasting accuracy. However, data-driven models for medium-range forecasting generally suffer from major limitations, including low effective resolution and a narrow range of predicted variables. This study illustrates the relative strengths and weaknesses of these competing paradigms using the physics-based GEM (Global Environmental Multiscale) and the AI-based GraphCast models. Analyses of their respective global predictions in physical and spectral space reveal that GraphCast-predicted large scales outperform GEM, particularly for longer lead times, even though fine scales predicted by GraphCast suffer from excessive smoothing. Building on this insight, a hybrid NWP-AI system is proposed, wherein temperature and horizontal wind components predicted by GEM are spectrally nudged toward GraphCast predictions at large scales, while GEM itself freely generates the fine-scale details critical for local predictability and weather extremes. This hybrid approach is capable of leveraging the strengths of GraphCast to enhance the prediction skill of the GEM model while generating a full suite of physically consistent forecast fields with a full power spectrum. Additionally, trajectories of tropical cyclones are predicted with enhanced accuracy without significant changes in intensity. Work is in progress for operationalization of this hybrid system at the Canadian Meteorological Centre.
Authors: Aras Selvi, Eleonora Kreacic, Mohsen Ghassemi, Vamsi Potluru, Tucker Balch, Manuela Veloso
Abstract: Adversarially robust optimization (ARO) has emerged as the *de facto* standard for training models that hedge against adversarial attacks in the test stage. While these models are robust against adversarial attacks, they tend to suffer severely from overfitting. To address this issue, some successful methods replace the empirical distribution in the training stage with alternatives including *(i)* a worst-case distribution residing in an ambiguity set, resulting in a distributionally robust (DR) counterpart of ARO; *(ii)* a mixture of the empirical distribution with a distribution induced by an auxiliary (*e.g.*, synthetic, external, out-of-domain) dataset. Inspired by the former, we study the Wasserstein DR counterpart of ARO for logistic regression and show it admits a tractable convex optimization reformulation. Adopting the latter setting, we revise the DR approach by intersecting its ambiguity set with another ambiguity set built using the auxiliary dataset, which offers a significant improvement whenever the Wasserstein distance between the data generating and auxiliary distributions can be estimated. We study the underlying optimization problem, develop efficient solution algorithms, and demonstrate that the proposed method outperforms benchmark approaches on standard datasets.
Authors: Matteo Lapucci, Davide Pucci
Abstract: In this paper, we deal with algorithms to solve the finite-sum problems related to fitting over-parametrized models, that typically satisfy the interpolation condition. In particular, we focus on approaches based on stochastic line searches and employing general search directions. We define conditions on the sequence of search directions that guarantee finite termination and bounds for the backtracking procedure. Moreover, we shed light on the additional property of directions needed to prove fast (linear) convergence of the general class of algorithms when applied to PL functions in the interpolation regime. From the point of view of algorithms design, the proposed analysis identifies safeguarding conditions that could be employed in relevant algorithmic frameworks. In particular, it could be of interest to integrate stochastic line searches within momentum, conjugate gradient or adaptive preconditioning methods.
Authors: Minheng Xiao
Abstract: This paper presents a novel approach to root cause attribution of delivery risks within supply chains by integrating causal discovery with reinforcement learning. As supply chains become increasingly complex, traditional methods of root cause analysis struggle to capture the intricate interrelationships between various factors, often leading to spurious correlations and suboptimal decision-making. Our approach addresses these challenges by leveraging causal discovery to identify the true causal relationships between operational variables, and reinforcement learning to iteratively refine the causal graph. This method enables the accurate identification of key drivers of late deliveries, such as shipping mode and delivery status, and provides actionable insights for optimizing supply chain performance. We apply our approach to a real-world supply chain dataset, demonstrating its effectiveness in uncovering the underlying causes of delivery delays and offering strategies for mitigating these risks. The findings have significant implications for improving operational efficiency, customer satisfaction, and overall profitability within supply chains.
Authors: Guiomar Pescador-Barrios, Sarah Filippi, Mark van der Wilk
Abstract: Many machine learning models require setting a parameter that controls their size before training, e.g. number of neurons in DNNs, or inducing points in GPs. Increasing capacity typically improves performance until all the information from the dataset is captured. After this point, computational cost keeps increasing, without improved performance. This leads to the question "How big is big enough?" We investigate this problem for Gaussian processes (single-layer neural networks) in continual learning. Here, data becomes available incrementally, and the final dataset size will therefore not be known before training, preventing the use of heuristics for setting a fixed model size. We develop a method to automatically adjust model size while maintaining near-optimal performance. Our experimental procedure follows the constraint that any hyperparameters must be set without seeing dataset properties, and we show that our method performs well across diverse datasets without the need to adjust its hyperparameter, showing it requires less tuning than others.
Authors: Leonid Erlygin, Alexey Zaytsev
Abstract: Accurate uncertainty estimation is a critical challenge in open-set recognition, where a probe biometric sample may belong to an unknown identity. It can be addressed through sample quality estimation via probabilistic embeddings. However, the low variance of probabilistic embedding only partly implies a low identification error probability: an embedding of a sample could be close to several classes in a gallery, thus yielding high uncertainty despite high sample quality. We propose HolUE - a holistic uncertainty estimation method based on a Bayesian probabilistic model; it is aware of two sources of ambiguity in the open-set recognition system: (1) the gallery uncertainty caused by overlapping classes and (2) the uncertainty of embeddings. Challenging open-set recognition datasets, such as IJB-C for the image domain and VoxBlink for the audio domain, serve as a testbed for our method. We also provide a new open-set recognition protocol for the identification of whales and dolphins. In all cases, HolUE better identifies recognition errors than alternative uncertainty estimation methods, including those based solely on sample quality.
Authors: Nicolas Yax, Pierre-Yves Oudeyer, Stefano Palminteri
Abstract: In machine learning, contamination refers to situations where testing data leak into the training set. The issue is particularly relevant for the evaluation of the performance of Large Language Models (LLMs), which are generally trained on gargantuan, and generally opaque, corpora of text scraped from the world wide web. Developing tools to detect contamination is therefore crucial to be able to fairly and properly track the evolution of the performance of LLMs. To date, only a few recent studies have attempted to address the issue of quantifying and detecting contamination in short text sequences, such as those commonly found in benchmarks. However, these methods have limitations that can sometimes render them impractical.In the present paper, we introduce LogProber, a novel, efficient algorithm that we show to be able to detect contamination in a black box setting that tries to tackle some of these drawbacks by focusing on the familiarity with the question rather than the answer. Here, we explore the properties of the proposed method in comparison with concurrent approaches, identify its advantages and limitations, and illustrate how different forms of contamination can go undetected depending on the design of the detection algorithm.
Authors: Bang An, Sicheng Zhu, Ruiyi Zhang, Michael-Andrei Panaitescu-Liess, Yuancheng Xu, Furong Huang
Abstract: Safety-aligned large language models (LLMs) sometimes falsely refuse pseudo-harmful prompts, like "how to kill a mosquito," which are actually harmless. Frequent false refusals not only frustrate users but also provoke a public backlash against the very values alignment seeks to protect. In this paper, we propose the first method to auto-generate diverse, content-controlled, and model-dependent pseudo-harmful prompts. Using this method, we construct an evaluation dataset called PHTest, which is ten times larger than existing datasets, covers more false refusal patterns, and separately labels controversial prompts. We evaluate 20 LLMs on PHTest, uncovering new insights due to its scale and labeling. Our findings reveal a trade-off between minimizing false refusals and improving safety against jailbreak attacks. Moreover, we show that many jailbreak defenses significantly increase the false refusal rates, thereby undermining usability. Our method and dataset can help developers evaluate and fine-tune safer and more usable LLMs. Our code and dataset are available at https://github.com/umd-huang-lab/FalseRefusal
Authors: Daniel Adam, Tom\'a\v{s} Kliegr
Abstract: This article presents a method for verifying RDF triples using LLMs, with an emphasis on providing traceable arguments. Because the LLMs cannot currently reliably identify the origin of the information used to construct the response to the user prompt, our approach is to avoid using internal LLM factual knowledge altogether. Instead, verified RDF statements are compared to chunks of external documents retrieved through a web search or Wikipedia. To assess the possible application of this retrieval augmented generation (RAG) workflow on biosciences content, we evaluated 1,719 positive statements from the BioRED dataset and the same number of newly generated negative statements. The resulting precision is 88 %, and recall is 44 %. This indicates that the method requires human oversight. We also evaluated the method on the SNLI dataset, which allowed us to compare our approach with models specifically tuned for the natural language inference task. We demonstrate the method on Wikidata, where a SPARQL query is used to automatically retrieve statements needing verification. Overall, the results suggest that LLMs could be used for large-scale verification of statements in KGs, a task previously unfeasible due to human annotation costs.
Authors: Tong Liu, Zhixin Lai, Jiawen Wang, Gengyuan Zhang, Shuo Chen, Philip Torr, Vera Demberg, Volker Tresp, Jindong Gu
Abstract: Diffusion models have recently achieved remarkable advancements in terms of image quality and fidelity to textual prompts. Concurrently, the safety of such generative models has become an area of growing concern. This work introduces a novel type of jailbreak, which triggers T2I models to generate the image with visual text, where the image and the text, although considered to be safe in isolation, combine to form unsafe content. To systematically explore this phenomenon, we propose a dataset to evaluate the current diffusion-based text-to-image (T2I) models under such jailbreak. We benchmark nine representative T2I models, including two closed-source commercial models. Experimental results reveal a concerning tendency to produce unsafe content: all tested models suffer from such type of jailbreak, with rates of unsafe generation ranging from around 10\% to 70\% where DALLE 3 demonstrates almost the highest unsafety. In real-world scenarios, various filters such as keyword blocklists, customized prompt filters, and NSFW image filters, are commonly employed to mitigate these risks. We evaluate the effectiveness of such filters against our jailbreak and found that, while these filters may be effective for single modality detection, they fail to work against our jailbreak. We also investigate the underlying reason for such jailbreaks, from the perspective of text rendering capability and training data. Our work provides a foundation for further development towards more secure and reliable T2I models. Project page at https://multimodalpragmatic.github.io/.
Authors: Sara Ghazanfari, Alexandre Araujo, Prashanth Krishnamurthy, Siddharth Garg, Farshad Khorrami
Abstract: Multi-modal Large Language Models (MLLMs) have recently exhibited impressive general-purpose capabilities by leveraging vision foundation models to encode the core concepts of images into representations. These are then combined with instructions and processed by the language model to generate high-quality responses. Despite significant progress in enhancing the language component, challenges persist in optimally fusing visual encodings within the language model for task-specific adaptability. Recent research has focused on improving this fusion through modality adaptation modules but at the cost of significantly increased model complexity and training data needs. In this paper, we propose EMMA (Efficient Multi-Modal Adaptation), a lightweight cross-modality module designed to efficiently fuse visual and textual encodings, generating instruction-aware visual representations for the language model. Our key contributions include: (1) an efficient early fusion mechanism that integrates vision and language representations with minimal added parameters (less than 0.2% increase in model size), (2) an in-depth interpretability analysis that sheds light on the internal mechanisms of the proposed method; (3) comprehensive experiments that demonstrate notable improvements on both specialized and general benchmarks for MLLMs. Empirical results show that EMMA boosts performance across multiple tasks by up to 9.3% while significantly improving robustness against hallucinations. Our code is available at https://github.com/SaraGhazanfari/EMMA
Authors: Yifan Zhang, Ge Zhang, Yue Wu, Kangping Xu, Quanquan Gu
Abstract: Modeling human preferences is crucial for aligning foundation models with human values. Traditional reward modeling methods, such as the Bradley-Terry (BT) reward model, fall short in expressiveness, particularly in addressing intransitive preferences. In this paper, we introduce preference embedding, an approach that embeds responses into a latent space to capture intricate preference structures efficiently, achieving linear query complexity. Additionally, we propose preference score-based General Preference Optimization (GPO), which generalizes reward-based reinforcement learning from human feedback (RLHF). Experimental results show that our General Preference embedding Model (GPM) consistently outperforms the BT reward model on the RewardBench benchmark and effectively models cyclic preferences where any BT reward model behaves like a random guess. Furthermore, evaluations on downstream tasks such as AlpacaEval2.0, following the language model post-training with GPO and our general preference model, reveal performance improvements over BT models. These findings indicate that our method may enhance the alignment of foundation models with nuanced human values. The code is available at https://github.com/general-preference/general-preference-model.
URLs: https://github.com/general-preference/general-preference-model.
Authors: Kenyon Ng, Chris van der Heide, Liam Hodgkinson, Susan Wei
Abstract: The Cold Posterior Effect (CPE) is a phenomenon in Bayesian Deep Learning (BDL), where tempering the posterior to a cold temperature often improves the predictive performance of the posterior predictive distribution (PPD). Although the term `CPE' suggests colder temperatures are inherently better, the BDL community increasingly recognizes that this is not always the case. Despite this, there remains no systematic method for finding the optimal temperature beyond grid search. In this work, we propose a data-driven approach to select the temperature that maximizes test log-predictive density, treating the temperature as a model parameter and estimating it directly from the data. We empirically demonstrate that our method performs comparably to grid search, at a fraction of the cost, across both regression and classification tasks. Finally, we highlight the differing perspectives on CPE between the BDL and Generalized Bayes communities: while the former primarily emphasizes the predictive performance of the PPD, the latter prioritizes the utility of the posterior under model misspecification; these distinct objectives lead to different temperature preferences.
Authors: Osamu Take, Taketo Akama
Abstract: Recent MIDI-to-audio synthesis methods using deep neural networks have successfully generated high-quality, expressive instrumental tracks. However, these methods require MIDI annotations for supervised training, limiting the diversity of instrument timbres and expression styles in the output. We propose CoSaRef, a MIDI-to-audio synthesis method that does not require MIDI-audio paired datasets. CoSaRef first generates a synthetic audio track using concatenative synthesis based on MIDI input, then refines it with a diffusion-based deep generative model trained on datasets without MIDI annotations. This approach improves the diversity of timbres and expression styles. Additionally, it allows detailed control over timbres and expression through audio sample selection and extra MIDI design, similar to traditional functions in digital audio workstations. Experiments showed that CoSaRef could generate realistic tracks while preserving fine-grained timbre control via one-shot samples. Moreover, despite not being supervised on MIDI annotation, CoSaRef outperformed the state-of-the-art timbre-controllable method based on MIDI supervision in both objective and subjective evaluation.
Authors: Pierre Alquier, William Kengne
Abstract: In a groundbreaking work, Schmidt-Hieber (2020) proved the minimax optimality of deep neural networks with ReLu activation for least-square regression estimation over a large class of functions defined by composition. In this paper, we extend these results in many directions. First, we remove the i.i.d. assumption on the observations, to allow some time dependence. The observations are assumed to be a Markov chain with a non-null pseudo-spectral gap. Then, we study a more general class of machine learning problems, which includes least-square and logistic regression as special cases. Leveraging on PAC-Bayes oracle inequalities and a version of Bernstein inequality due to Paulin (2015), we derive upper bounds on the estimation risk for a generalized Bayesian estimator. In the case of least-square regression, this bound matches (up to a logarithmic factor) the lower bound of Schmidt-Hieber (2020). We establish a similar lower bound for classification with the logistic loss, and prove that the proposed DNN estimator is optimal in the minimax sense.
Authors: Haneul Yoo, Cheonbok Park, Sangdoo Yun, Alice Oh, Hwaran Lee
Abstract: Large language models (LLMs) now exhibit near human-level performance in various tasks, but their performance drops drastically after a handful of high-resource languages due to the imbalance in pre-training data. Inspired by the human process of second language acquisition, particularly code-switching$\unicode{x2014}$the practice of language alternation in a conversation$\unicode{x2014}$we propose code-switching curriculum learning (CSCL) to enhance cross-lingual transfer for LLMs. CSCL mimics the stages of human language learning by progressively training models with a curriculum consisting of 1) token-level code-switching, 2) sentence-level code-switching, and 3) monolingual corpora. Using Qwen 2 as our underlying model, we demonstrate the efficacy of the CSCL in improving language transfer to Korean, achieving significant performance gains compared to monolingual continual pre-training methods. Ablation studies reveal that both token- and sentence-level code-switching significantly enhance cross-lingual transfer and that curriculum learning amplifies these effects. We also extend our findings into various languages, including Japanese (high-resource) and Indonesian (low-resource), and using two additional models (Gemma 2 and Phi 3.5). We further show that CSCL mitigates spurious correlations between language resources and safety alignment, presenting a robust, efficient framework for more equitable language transfer in LLMs. We observe that CSCL is effective for low-resource settings where high-quality, monolingual corpora for language transfer are hardly available.
Authors: Nay Myat Min, Long H. Pham, Yige Li, Jun Sun
Abstract: Large Language Models (LLMs) are vulnerable to backdoor attacks that manipulate outputs via hidden triggers. Existing defense methods--designed for vision/text classification tasks--fail for text generation. We propose Internal Consistency Regularization (CROW), a defense leveraging the observation that backdoored models exhibit unstable layer-wise hidden representations when triggered, while clean models show smooth transitions. CROW enforces consistency across layers via adversarial perturbations and regularization during finetuning, neutralizing backdoors without requiring clean reference models or trigger knowledge--only a small clean dataset. Experiments across Llama-2 (7B, 13B), CodeLlama (7B, 13B), and Mistral-7B demonstrate CROW's effectiveness: it achieves significant reductions in attack success rates across diverse backdoor strategies (sentiment steering, targeted refusal, code injection) while preserving generative performance. CROW's architecture-agnostic design enables practical deployment.
Authors: Mat\'ias Pizarro, Mike Laszkiewicz, Shawkat Hesso, Dorothea Kolossa, Asja Fischer
Abstract: As speech generation technology advances, so do the potential threats of misusing synthetic speech signals. This work tackles three tasks: (1) single-model attribution in an open-world setting corresponding to the task of identifying whether synthetic speech signals originate from a specific vocoder (which requires only target vocoder data), (2) model attribution in a closed-world setting that corresponds to selecting the specific model that generated a sample from a given set of models, and (3) distinguishing synthetic from real speech. We show that standardized average residuals between audio signals and their low-pass or EnCodec filtered versions serve as powerful vocoder fingerprints that can be leveraged for all tasks achieving an average AUROC of over 99% on LJSpeech and JSUT in most settings. The accompanying robustness study shows that it is also resilient to noise levels up to a certain degree.
Authors: Pu Zhao, Xuan Shen, Zhenglun Kong, Yixin Shen, Sung-En Chang, Timothy Rupprecht, Lei Lu, Enfu Nan, Changdi Yang, Yumei He, Weiyan Shi, Xingchen Xu, Yu Huang, Wei Jiang, Wei Wang, Yue Chen, Yong He, Yanzhi Wang
Abstract: Recently, Large Language Models (LLMs) have undergone a significant transformation, marked by a rapid rise in both their popularity and capabilities. Leading this evolution are proprietary LLMs like GPT-4 and GPT-o1, which have captured widespread attention in the AI community due to their remarkable performance and versatility. Simultaneously, open-source LLMs, such as LLaMA, have made great contributions to the ever-increasing popularity of LLMs due to the ease to customize and deploy the models across diverse applications. Although open-source LLMs present unprecedented opportunities for innovation and research, the commercialization of LLMs has raised concerns about transparency, reproducibility, and safety. Many open-source LLMs fail to meet fundamental transparency requirements by withholding essential components like training code and data, which may hinder further innovations on LLMs. To mitigate this issue, we introduce Moxin 7B, a fully open-source LLM developed, adhering to principles of open science, open source, open data, and open access. We release the pre-training code and configurations, training and fine-tuning datasets, and intermediate and final checkpoints, aiming to make continuous commitments to fully open-source LLMs. After pre-training the base model, we finetune the Moxin Base model with SOTA post-training framework and instruction data to obtain Moxin Instruct model. To improve the reasoning capability, we further finetune our Instruct model with chain-of-thought data distilled from DeepSeek R1, and then use Group Relative Policy Optimization (GRPO) following DeepSeek R1 to finetune our model, leading to the Moxin Reasoning model. Moreover, we develop our vision language model based on our Moxin model. Experiments show that our models achieve superior performance in various evaluations such as zero-shot evaluation, few-shot evaluation, and CoT evaluation.
Authors: Carlos Esteves, Mohammed Suhail, Ameesh Makadia
Abstract: Image tokenizers map images to sequences of discrete tokens, and are a crucial component of autoregressive transformer-based image generation. The tokens are typically associated with spatial locations in the input image, arranged in raster scan order, which is not ideal for autoregressive modeling. In this paper, we propose to tokenize the image spectrum instead, obtained from a discrete wavelet transform (DWT), such that the sequence of tokens represents the image in a coarse-to-fine fashion. Our tokenizer brings several advantages: 1) it leverages that natural images are more compressible at high frequencies, 2) it can take and reconstruct images of different resolutions without retraining, 3) it improves the conditioning for next-token prediction -- instead of conditioning on a partial line-by-line reconstruction of the image, it takes a coarse reconstruction of the full image, 4) it enables partial decoding where the first few generated tokens can reconstruct a coarse version of the image, 5) it enables autoregressive models to be used for image upsampling. We evaluate the tokenizer reconstruction metrics as well as multiscale image generation, text-guided image upsampling and editing.
Authors: Xindi Wu, Mengzhou Xia, Rulin Shao, Zhiwei Deng, Pang Wei Koh, Olga Russakovsky
Abstract: Training vision-language models via instruction tuning often relies on large mixtures of data spanning diverse tasks and domains. However, these mixtures frequently include redundant information, increasing computational costs without proportional performance gains, necessitating more effective data selection strategies. Existing methods typically rely on task-agnostic heuristics to estimate data importance or focus on optimizing single tasks in isolation, limiting their effectiveness in multitask settings. In this work, we introduce ICONS, a gradient-based Influence CONsensus approach for vision-language data Selection. Our method leverages first-order training dynamics to estimate the influence of individual training examples on validation performance and aggregates these estimates across tasks via majority voting over task-specific influences. This cross-task consensus identifies data points that are consistently valuable across tasks, enabling us to prioritize examples that drive overall performance. The voting-based design further mitigates issues such as score calibration and outlier sensitivity, resulting in robust and scalable data selection for diverse multitask mixtures. With only 20% of the data from LLaVA-665K and Cambrian-7M, our selected subsets retain 98.6% and 98.8% of the performance achieved with full datasets, and can even surpass full data training at a 60% selection ratio on LLaVA-665K. Our approach also generalizes to unseen tasks and architectures, demonstrating strong transfer. We release two compact, high-utility subsets, LLaVA-ICONS-133K and Cambrian-ICONS-1.4M, preserving impactful training examples for efficient and scalable vision-language model development.
Authors: Ning Zhang, Timothy Shea, Arto Nurmikko
Abstract: Tracking and acquiring simultaneous optical images of randomly moving targets obscured by scattering media remains a challenging problem of importance to many applications that require precise object localization and identification. In this work we develop an end-to-end neuromorphic optical engineering and computational approach to demonstrate how to track and image normally invisible objects by combining an event detecting camera with a multistage neuromorphic deep learning strategy. Photons emerging from dense scattering media are detected by the event camera and converted to pixel-wise asynchronized spike trains - a first step in isolating object-specific information from the dominant uninformative background. Spiking data is fed into a deep spiking neural network (SNN) engine where object tracking and image reconstruction are performed by two separate yet interconnected modules running in parallel in discrete time steps over the event duration. Through benchtop experiments we demonstrate tracking and imaging randomly moving objects in dense turbid media as well as image reconstruction of spatially stationary but optically dynamic objects. Standardized character sets serve as representative proxies for geometrically complex objects, underscoring the method's generality. The results highlight the advantages of a fully neuromorphic approach in meeting a major imaging technology with high computational efficiency and low power consumption.
Authors: Joschka Birk, Frank Gaede, Anna Hallin, Gregor Kasieczka, Martina Mozzanica, Henning Rose
Abstract: We show the first use of generative transformers for generating calorimeter showers as point clouds in a high-granularity calorimeter. Using the tokenizer and generative part of the OmniJet-${\alpha}$ model, we represent the hits in the detector as sequences of integers. This model allows variable-length sequences, which means that it supports realistic shower development and does not need to be conditioned on the number of hits. Since the tokenization represents the showers as point clouds, the model learns the geometry of the showers without being restricted to any particular voxel grid.
Authors: Tom Dooney, Harsh Narola, Stefano Bromuri, R. Lyana Curier, Chris Van Den Broeck, Sarah Caudill, Daniel Stanley Tan
Abstract: Gravitational wave (GW) detectors, such as LIGO, Virgo, and KAGRA, detect faint signals from distant astrophysical events. However, their high sensitivity also makes them susceptible to background noise, which can obscure these signals. This noise often includes transient artifacts called 'glitches', that can mimic genuine astrophysical signals or mask their true characteristics. In this study, we present DeepExtractor, a deep learning framework that is designed to reconstruct signals and glitches with power exceeding interferometer noise, regardless of their source. We design DeepExtractor to model the inherent noise distribution of GW detectors, following conventional assumptions that the noise is Gaussian and stationary over short time scales. It operates by predicting and subtracting the noise component of the data, retaining only the clean reconstruction of signal or glitch. We focus on applications related to glitches and validate DeepExtractor's effectiveness through three experiments: (1) reconstructing simulated glitches injected into simulated detector noise, (2) comparing its performance with the state-of-the-art BayesWave algorithm, and (3) analyzing real data from the Gravity Spy dataset to demonstrate effective glitch subtraction from LIGO strain data. We further demonstrate its potential by reconstructing three real GW events from LIGO's third observing run, without being trained on GW waveforms. Our proposed model achieves a median mismatch of only 0.9% for simulated glitches, outperforming several deep learning baselines. Additionally, DeepExtractor surpasses BayesWave in glitch recovery, offering a dramatic computational speedup by reconstructing one glitch sample in approximately 0.1 seconds on a CPU, compared to BayesWave's processing time of approximately one hour per glitch.
Authors: Tim-Lukas Habich, Aran Mohammad, Simon F. G. Ehlers, Martin Bensch, Thomas Seel, Moritz Schappler
Abstract: Soft robots can revolutionize several applications with high demands on dexterity and safety. When operating these systems, real-time estimation and control require fast and accurate models. However, prediction with first-principles (FP) models is slow, and learned black-box models have poor generalizability. Physics-informed machine learning offers excellent advantages here, but it is currently limited to simple, often simulated systems without considering changes after training. We propose physics-informed neural networks (PINNs) for articulated soft robots (ASRs) with a focus on data efficiency. The amount of expensive real-world training data is reduced to a minimum -- one dataset in one system domain. Two hours of data in different domains are used for a comparison against two gold-standard approaches: In contrast to a recurrent neural network, the PINN provides a high generalizability. The prediction speed of an accurate FP model is exceeded with the PINN by up to a factor of 467 at slightly reduced accuracy. This enables nonlinear model predictive control (MPC) of a pneumatic ASR. Accurate position tracking with the MPC running at 47 Hz is achieved in six dynamic experiments.
Authors: Nadav Timor, Jonathan Mamou, Daniel Korat, Moshe Berchansky, Gaurav Jain, Oren Pereg, Moshe Wasserblat, David Harel
Abstract: Accelerating the inference of large language models (LLMs) is a critical challenge in generative AI. Speculative decoding (SD) methods offer substantial efficiency gains by generating multiple tokens using a single target forward pass. However, existing SD approaches require the drafter and target models to share the same vocabulary, thus limiting the pool of possible drafters, often necessitating the training of a drafter from scratch. We present three new SD methods that remove this shared-vocabulary constraint. All three methods preserve the target distribution (i.e., they are lossless) and work with off-the-shelf models without requiring additional training or modifications. Empirically, on summarization, programming, and long-context tasks, our algorithms demonstrate significant speedups of up to 2.8x over standard autoregressive decoding. By enabling any off-the-shelf model to serve as a drafter and requiring no retraining, this work substantially broadens the applicability of the SD framework in practice.
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 inference-time computation scaling-standard diffusion-based planners offer only limited avenues for the 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 inference-time computation increases.
Authors: Xingli Fang, Jianwei Li, Varun Mulchandani, Jung-Eun Kim
Abstract: The capabilities of artificial intelligence systems have been advancing to a great extent, but these systems still struggle with failure modes, vulnerabilities, and biases. In this paper, we study the current state of the field, and present promising insights and perspectives regarding concerns that challenge the trustworthiness of AI models. In particular, this paper investigates the issues regarding three thrusts: safety, privacy, and bias, which hurt models' trustworthiness. For safety, we discuss safety alignment in the context of large language models, preventing them from generating toxic or harmful content. For bias, we focus on spurious biases that can mislead a network. Lastly, for privacy, we cover membership inference attacks in deep neural networks. The discussions addressed in this paper reflect our own experiments and observations.
Authors: Yatin Dandi, Luca Pesce, Lenka Zdeborov\'a, Florent Krzakala
Abstract: Understanding the advantages of deep neural networks trained by gradient descent (GD) compared to shallow models remains an open theoretical challenge. In this paper, we introduce a class of target functions (single and multi-index Gaussian hierarchical targets) that incorporate a hierarchy of latent subspace dimensionalities. This framework enables us to analytically study the learning dynamics and generalization performance of deep networks compared to shallow ones in the high-dimensional limit. Specifically, our main theorem shows that feature learning with GD successively reduces the effective dimensionality, transforming a high-dimensional problem into a sequence of lower-dimensional ones. This enables learning the target function with drastically less samples than with shallow networks. While the results are proven in a controlled training setting, we also discuss more common training procedures and argue that they learn through the same mechanisms.
Authors: Taj Jones-McCormick, Aukosh Jagannath, Subhabrata Sen
Abstract: Unsupervised pre-training and transfer learning are commonly used techniques to initialize training algorithms for neural networks, particularly in settings with limited labeled data. In this paper, we study the effects of unsupervised pre-training and transfer learning on the sample complexity of high-dimensional supervised learning. Specifically, we consider the problem of training a single-layer neural network via online stochastic gradient descent. We establish that pre-training and transfer learning (under concept shift) reduce sample complexity by polynomial factors (in the dimension) under very general assumptions. We also uncover some surprising settings where pre-training grants exponential improvement over random initialization in terms of sample complexity.
Authors: Dazhou Yu, Riyang Bao, Ruiyu Ning, Jinghong Peng, Gengchen Mai, Liang Zhao
Abstract: Answering real-world geospatial questions--such as finding restaurants along a travel route or amenities near a landmark--requires reasoning over both geographic relationships and semantic user intent. However, existing large language models (LLMs) lack spatial computing capabilities and access to up-to-date, ubiquitous real-world geospatial data, while traditional geospatial systems fall short in interpreting natural language. To bridge this gap, we introduce Spatial-RAG, a Retrieval-Augmented Generation (RAG) framework designed for geospatial question answering. Spatial-RAG integrates structured spatial databases with LLMs via a hybrid spatial retriever that combines sparse spatial filtering and dense semantic matching. It formulates the answering process as a multi-objective optimization over spatial and semantic relevance, identifying Pareto-optimal candidates and dynamically selecting the best response based on user intent. Experiments across multiple tourism and map-based QA datasets show that Spatial-RAG significantly improves accuracy, precision, and ranking performance over strong baselines.
Authors: Danae S\'anchez Villegas, Ingo Ziegler, Desmond Elliott
Abstract: Reasoning over sequences of images remains a challenge for multimodal large language models (MLLMs). While recent models incorporate multi-image data during pre-training, they still struggle to recognize sequential structures, often treating images independently. This work introduces ImageChain, a framework that enhances MLLMs with sequential reasoning capabilities over image data by modeling visual sequences as a multi-turn conversation. In ImageChain, images are interleaved with corresponding textual descriptions to form a controlled dialogue that explicitly captures temporal dependencies and narrative progression. Our method optimizes for the task of next-scene description, where the model generates a context-aware description of an upcoming scene based on preceding visual and textual cues. We demonstrate that our approach improves performance on the next-scene description task -- achieving an average improvement from 3.7% to 19% in SimRate, a metric that quantifies semantic similarity to human-annotated ground truths. Moreover, ImageChain achieves robust zero-shot out-of-domain performance in applications ranging from comics to robotics. Extensive experiments validate that instruction-tuning in a multimodal, multi-turn conversation design is key to bridging the gap between static image understanding and temporally-aware reasoning.
Authors: Ragib Amin Nihal, Benjamin Yen, Runwu Shi, Kazuhiro Nakadai
Abstract: Marine ecosystem monitoring via Passive Acoustic Monitoring (PAM) generates vast data, but deep learning often requires precise annotations and short segments. We introduce DSMIL-LocNet, a Multiple Instance Learning framework for whale call detection and localization using only bag-level labels. Our dual-stream model processes 2-30 minute audio segments, leveraging spectral and temporal features with attention-based instance selection. Tests on Antarctic whale data show longer contexts improve classification (F1: 0.8-0.9) while medium instances ensure localization precision (0.65-0.70). This suggests MIL can enhance scalable marine monitoring. Code: https://github.com/Ragib-Amin-Nihal/DSMIL-Loc
Authors: Ziyi Zhang, Zhen Sun, Zongmin Zhang, Jihui Guo, Xinlei He
Abstract: Multimodal Large Language Models (MLLMs) have become powerful and widely adopted in some practical applications. However, recent research has revealed their vulnerability to multimodal jailbreak attacks, whereby the model can be induced to generate harmful content, leading to safety risks. Although most MLLMs have undergone safety alignment, recent research shows that the visual modality is still vulnerable to jailbreak attacks. In our work, we discover that by using flowcharts with partially harmful information, MLLMs can be induced to provide additional harmful details. Based on this, we propose a jailbreak attack method based on auto-generated flowcharts, FC-Attack. Specifically, FC-Attack first fine-tunes a pre-trained LLM to create a step-description generator based on benign datasets. The generator is then used to produce step descriptions corresponding to a harmful query, which are transformed into flowcharts in 3 different shapes (vertical, horizontal, and S-shaped) as visual prompts. These flowcharts are then combined with a benign textual prompt to execute the jailbreak attack on MLLMs. Our evaluations on Advbench show that FC-Attack attains an attack success rate of up to 96% via images and up to 78% via videos across multiple MLLMs. Additionally, we investigate factors affecting the attack performance, including the number of steps and the font styles in the flowcharts. We also find that FC-Attack can improve the jailbreak performance from 4% to 28% in Claude-3.5 by changing the font style. To mitigate the attack, we explore several defenses and find that AdaShield can largely reduce the jailbreak performance but with the cost of utility drop.
Authors: Christopher Wewer, Bart Pogodzinski, Bernt Schiele, Jan Eric Lenssen
Abstract: We introduce Spatial Reasoning Models (SRMs), a framework to perform reasoning over sets of continuous variables via denoising generative models. SRMs infer continuous representations on a set of unobserved variables, given observations on observed variables. Current generative models on spatial domains, such as diffusion and flow matching models, often collapse to hallucination in case of complex distributions. To measure this, we introduce a set of benchmark tasks that test the quality of complex reasoning in generative models and can quantify hallucination. The SRM framework allows to report key findings about importance of sequentialization in generation, the associated order, as well as the sampling strategies during training. It demonstrates, for the first time, that order of generation can successfully be predicted by the denoising network itself. Using these findings, we can increase the accuracy of specific reasoning tasks from <1% to >50%. Our project website provides additional videos, code, and the benchmark datasets: https://geometric-rl.mpi-inf.mpg.de/srm
Authors: Andrei V. Ermolaev, Mathilde Hary, Lev Leybov, Piotr Ryczkowski, Anas Skalli, Daniel Brunner, Go\"ery Genty, John M. Dudley
Abstract: We report a generalized nonlinear Schr\"odinger equation simulation model of an extreme learning machine (ELM) based on optical fiber propagation. Using the MNIST handwritten digit dataset as a benchmark, we study how accuracy depends on propagation dynamics, as well as parameters governing spectral encoding, readout, and noise. For this dataset and with quantum noise limited input, test accuracies of : over 91% and 93% are found for propagation in the anomalous and normal dispersion regimes respectively. Our results also suggest that quantum noise on the input pulses introduces an intrinsic penalty to ELM performance.
Authors: Wenjie Qiu, Yi-Chen Li, Xuqin Zhang, Tianyi Zhang, Yihang Zhang, Zongzhang Zhang, Yang Yu
Abstract: Learning reward models from human preference datasets and subsequently optimizing language models via reinforcement learning has emerged as a fundamental paradigm for aligning LLMs with human preferences. The performance of the reward model plays a crucial role in the effectiveness of alignment. Previous reward models operate at a coarse-grained level, requiring the generation of a complete response to obtain a reward value. The sparse reward may present challenges for downstream reinforcement learning. While recent efforts have attempted to learn token-level reward models, the lack of explicit semantic information makes it difficult to model the credit of every individual token. In this paper, we propose assigning scores to every sentence, introducing an intermediate-grained reward model. By segmenting the complete response into sentences and applying differential operations to reward output at the start and end positions of each sentence, we can effectively model the rewards of sentences. Moreover, a novel attention mechanism is introduced to aggregate the scores of all sentences into a response-level score, which allows it to be trained using the Bradley-Terry model. On common benchmarks, our method outperforms the response-level reward model by 2.7% on RewardBench (for reward modeling evaluation) and surpasses all baselines on AlpacaEval (for alignment evaluation).
Authors: Pedro Pessoa, Paul Campitelli, Douglas P. Shepherd, S. Banu Ozkan, Steve Press\'e
Abstract: State space models, such as Mamba, have recently garnered attention in time series forecasting due to their ability to capture sequence patterns. However, in electricity consumption benchmarks, Mamba forecasts exhibit a mean error of approximately 8\%. Similarly, in traffic occupancy benchmarks, the mean error reaches 18\%. This discrepancy leaves us to wonder whether the prediction is simply inaccurate or falls within error given spread in historical data. To address this limitation, we propose a method to quantify the predictive uncertainty of Mamba forecasts. Here, we propose a dual-network framework based on the Mamba architecture for probabilistic forecasting, where one network generates point forecasts while the other estimates predictive uncertainty by modeling variance. We abbreviate our tool, Mamba with probabilistic time series forecasting, as Mamba-ProbTSF and the code for its implementation is available on GitHub (https://github.com/PessoaP/Mamba-ProbTSF). Evaluating this approach on synthetic and real-world benchmark datasets, we find Kullback-Leibler divergence between the learned distributions and the data--which, in the limit of infinite data, should converge to zero if the model correctly captures the underlying probability distribution--reduced to the order of $10^{-3}$ for synthetic data and $10^{-1}$ for real-world benchmark, demonstrating its effectiveness. We find that in both the electricity consumption and traffic occupancy benchmark, the true trajectory stays within the predicted uncertainty interval at the two-sigma level about 95\% of the time. We end with a consideration of potential limitations, adjustments to improve performance, and considerations for applying this framework to processes for purely or largely stochastic dynamics where the stochastic changes accumulate, as observed for example in pure Brownian motion or molecular dynamics trajectories.
Authors: Imon Mia, Armi Tiihonen, Anna Ernst, Anusha Srivastava, Tonio Buonassisi, William Vandenberghe, Julia W. P. Hsu
Abstract: Bayesian Optimization (BO) machine learning method is increasingly used to guide experimental optimization tasks in materials science. To emulate the large number of input variables and noise-containing results in experimental materials research, we perform batch BO simulation of six design variables with a range of noise levels. Two test cases relevant for materials science problems are examined: a needle-in-a-haystack case (Ackley function) that may be encountered in, e.g., molecule optimizations, and a smooth landscape with a local optimum in addition to the global optimum (Hartmann function) that may be encountered in, e.g., material composition optimization. We show learning curves, performance metrics, and visualization to effectively track the optimization progression and evaluate how the optimization outcomes are affected by noise, batch-picking method, choice of acquisition function, and exploration hyperparameter values. We find that the effects of noise depend on the problem landscape: noise degrades the optimization results of a needle-in-a-haystack search (Ackley) dramatically more. However, with increasing noise, we observe an increasing probability of landing on the local optimum in Hartmann. Therefore, prior knowledge of the problem domain structure and noise level is essential when designing BO for materials research experiments. Synthetic data studies -- with known ground truth and controlled noise levels -- enable us to isolate and evaluate the impact of different batch BO components, {\it e.g.}, acquisition policy, objective metrics, and hyperparameter values, before transitioning to the inherent uncertainties of real experimental systems. The results and methodology of this study will facilitate a greater utilization of BO in guiding experimental materials research, specifically in settings with a large number of design variables to optimize.
Authors: Blake VanBerlo, Alexander Wong, Jesse Hoey, Robert Arntfield
Abstract: Data augmentation is a central component of joint embedding self-supervised learning (SSL). Approaches that work for natural images may not always be effective in medical imaging tasks. This study systematically investigated the impact of data augmentation and preprocessing strategies in SSL for lung ultrasound. Three data augmentation pipelines were assessed: (1) a baseline pipeline commonly used across imaging domains, (2) a novel semantic-preserving pipeline designed for ultrasound, and (3) a distilled set of the most effective transformations from both pipelines. Pretrained models were evaluated on multiple classification tasks: B-line detection, pleural effusion detection, and COVID-19 classification. Experiments revealed that semantics-preserving data augmentation resulted in the greatest performance for COVID-19 classification - a diagnostic task requiring global image context. Cropping-based methods yielded the greatest performance on the B-line and pleural effusion object classification tasks, which require strong local pattern recognition. Lastly, semantics-preserving ultrasound image preprocessing resulted in increased downstream performance for multiple tasks. Guidance regarding data augmentation and preprocessing strategies was synthesized for practitioners working with SSL in ultrasound.
Authors: Ayush Jain, Rampi Ramprasad
Abstract: Synthetic polymeric materials underpin fundamental technologies in the energy, electronics, consumer goods, and medical sectors, yet their development still suffers from prolonged design timelines. Although polymer informatics tools have supported speedup, polymer simulation protocols continue to face significant challenges in the on-demand generation of realistic 3D atomic structures that respect conformational diversity. Generative algorithms for 3D structures of inorganic crystals, bio-polymers, and small molecules exist, but have not addressed synthetic polymers because of challenges in representation and dataset constraints. In this work, we introduce polyGen, the first generative model designed specifically for polymer structures from minimal inputs such as the repeat unit chemistry alone. polyGen combines graph-based encodings with a latent diffusion transformer using positional biased attention for realistic conformation generation. Given the limited dataset of 3,855 DFT-optimized polymer structures, we incorporate joint training with small molecule data to enhance generation quality. We also establish structure matching criteria to benchmark our approach on this novel problem. polyGen overcomes the limitations of traditional crystal structure prediction methods for polymers, successfully generating realistic and diverse linear and branched conformations, with promising performance even on challenging large repeat units. As the first atomic-level proof-of-concept capturing intrinsic polymer flexibility, it marks a new capability in material structure generation.
Authors: Terrance Liu, Eileen Xiao, Adam Smith, Pratiksha Thaker, Zhiwei Steven Wu
Abstract: We study the problem of reconstructing tabular data from aggregate statistics, in which the attacker aims to identify interesting claims about the sensitive data that can be verified with 100% certainty given the aggregates. Successful attempts in prior work have conducted studies in settings where the set of published statistics is rich enough that entire datasets can be reconstructed with certainty. In our work, we instead focus on the regime where many possible datasets match the published statistics, making it impossible to reconstruct the entire private dataset perfectly (i.e., when approaches in prior work fail). We propose the problem of partial data reconstruction, in which the goal of the adversary is to instead output a $\textit{subset}$ of rows and/or columns that are $\textit{guaranteed to be correct}$. We introduce a novel integer programming approach that first $\textbf{generates}$ a set of claims and then $\textbf{verifies}$ whether each claim holds for all possible datasets consistent with the published aggregates. We evaluate our approach on the housing-level microdata from the U.S. Decennial Census release, demonstrating that privacy violations can still persist even when information published about such data is relatively sparse.
Authors: Daniel Franzen, Jan Disselhoff, David Hartmann
Abstract: The Abstraction and Reasoning Corpus (ARC-AGI) poses a significant challenge for large language models (LLMs), exposing limitations in their abstract reasoning abilities. In this work, we leverage task-specific data augmentations throughout the training, generation, and scoring phases, and employ a depth-first search algorithm to generate diverse, high-probability candidate solutions. Furthermore, we utilize the LLM not only as a generator but also as a scorer, using its output probabilities to select the most promising solutions. Our method achieves a score of 71.6% (286.5/400 solved tasks) on the public ARC-AGI evaluation set, demonstrating state-of-the-art performance among publicly available approaches. While concurrent closed-source work has reported higher scores, our method distinguishes itself through its transparency, reproducibility, and remarkably low inference cost, averaging only around 2ct per task on readily available hardware (we assume a price of 36ct/hour for a Nvidia 4090 GPU).
Authors: Sangyong Lee, Subo Hwang, Dohoon Kim
Abstract: In this paper, we propose MADCluster, a novel model-agnostic anomaly detection framework utilizing self-supervised clustering. MADCluster is applicable to various deep learning architectures and addresses the 'hypersphere collapse' problem inherent in existing deep learning-based anomaly detection methods. The core idea is to cluster normal pattern data into a 'single cluster' while simultaneously learning the cluster center and mapping data close to this center. Also, to improve expressiveness and enable effective single clustering, we propose a new 'One-directed Adaptive loss'. The optimization of this loss is mathematically proven. MADCluster consists of three main components: Base Embedder capturing high-dimensional temporal dynamics, Cluster Distance Mapping, and Sequence-wise Clustering for continuous center updates. Its model-agnostic characteristics are achieved by applying various architectures to the Base Embedder. Experiments on four time series benchmark datasets demonstrate that applying MADCluster improves the overall performance of comparative models. In conclusion, the compatibility of MADCluster shows potential for enhancing model performance across various architectures.
Authors: Can Rager, Chris Wendler, Rohit Gandikota, David Bau
Abstract: Refusal discovery is the task of identifying the full set of topics that a language model refuses to discuss. We introduce this new problem setting and develop a refusal discovery method, Iterated Prefill Crawler (IPC), that uses token prefilling to find forbidden topics. We benchmark IPC on Tulu-3-8B, an open-source model with public safety tuning data. Our crawler manages to retrieve 31 out of 36 topics within a budget of 1000 prompts. Next, we scale the crawler to a frontier model using the prefilling option of Claude-Haiku. Finally, we crawl three widely used open-weight models: Llama-3.3-70B and two of its variants finetuned for reasoning: DeepSeek-R1-70B and Perplexity-R1-1776-70B. DeepSeek-R1-70B reveals patterns consistent with censorship tuning: The model exhibits "thought suppression" behavior that indicates memorization of CCP-aligned responses. Although Perplexity-R1-1776-70B is robust to censorship, IPC elicits CCP-aligned refusals answers in the quantized model. Our findings highlight the critical need for refusal discovery methods to detect biases, boundaries, and alignment failures of AI systems.
Authors: Anna Van Elst, Igor Colin, Stephan Cl\'emen\c{c}on
Abstract: This paper addresses the problem of robust estimation in gossip algorithms over arbitrary communication graphs. Gossip algorithms are fully decentralized, relying only on local neighbor-to-neighbor communication, making them well-suited for situations where communication is constrained. A fundamental challenge in existing mean-based gossip algorithms is their vulnerability to malicious or corrupted nodes. In this paper, we show that an outlier-robust mean can be computed by globally estimating a robust statistic. More specifically, we propose a novel gossip algorithm for rank estimation, referred to as \textsc{GoRank}, and leverage it to design a gossip procedure dedicated to trimmed mean estimation, coined \textsc{GoTrim}. In addition to a detailed description of the proposed methods, a key contribution of our work is a precise convergence analysis: we establish an $\mathcal{O}(1/t)$ rate for rank estimation and an $\mathcal{O}((\log t)/\sqrt{t})$ rate for trimmed mean estimation, where by $t$ is meant the number of iterations. Moreover, we provide a breakdown point analysis of \textsc{GoTrim}. We empirically validate our theoretical results through experiments on diverse network topologies, data distributions and contamination schemes.
Authors: Emanuele La Malfa, Gabriele La Malfa, Samuele Marro, Jie M. Zhang, Elizabeth Black, Michael Luck, Philip Torr, Michael Wooldridge
Abstract: Recent interest in Multi-Agent Systems of Large Language Models (MAS LLMs) has led to an increase in frameworks leveraging multiple LLMs to tackle complex tasks. However, much of this literature appropriates the terminology of MAS without engaging with its foundational principles. In this position paper, we highlight critical discrepancies between MAS theory and current MAS LLMs implementations, focusing on four key areas: the social aspect of agency, environment design, coordination and communication protocols, and measuring emergent behaviours. Our position is that many MAS LLMs lack multi-agent characteristics such as autonomy, social interaction, and structured environments, and often rely on oversimplified, LLM-centric architectures. The field may slow down and lose traction by revisiting problems the MAS literature has already addressed. Therefore, we systematically analyse this issue and outline associated research opportunities; we advocate for better integrating established MAS concepts and more precise terminology to avoid mischaracterisation and missed opportunities.
Authors: Tonghe Zhang, Chao Yu, Sichang Su, Yu Wang
Abstract: We propose ReinFlow, a simple yet effective online reinforcement learning (RL) framework that fine-tunes a family of flow matching policies for continuous robotic control. Derived from rigorous RL theory, ReinFlow injects learnable noise into a flow policy's deterministic path, converting the flow into a discrete-time Markov Process for exact and straightforward likelihood computation. This conversion facilitates exploration and ensures training stability, enabling ReinFlow to fine-tune diverse flow model variants, including Rectified Flow [35] and Shortcut Models [19], particularly at very few or even one denoising step. We benchmark ReinFlow in representative locomotion and manipulation tasks, including long-horizon planning with visual input and sparse reward. The episode reward of Rectified Flow policies obtained an average net growth of 135.36% after fine-tuning in challenging legged locomotion tasks while saving denoising steps and 82.63% of wall time compared to state-of-the-art diffusion RL fine-tuning method DPPO [43]. The success rate of the Shortcut Model policies in state and visual manipulation tasks achieved an average net increase of 40.34% after fine-tuning with ReinFlow at four or even one denoising step, whose performance is comparable to fine-tuned DDIM policies while saving computation time for an average of 23.20%. Project webpage: https://reinflow.github.io/
Authors: Junzhuo Li, Bo Wang, Xiuze Zhou, Peijie Jiang, Jia Liu, Xuming Hu
Abstract: The interpretability of Mixture-of-Experts (MoE) models, especially those with heterogeneous designs, remains underexplored. Existing attribution methods for dense models fail to capture dynamic routing-expert interactions in sparse MoE architectures. To address this issue, we propose a cross-level attribution algorithm to analyze sparse MoE architectures (Qwen 1.5-MoE, OLMoE, Mixtral-8x7B) against dense models (Qwen 1.5-7B, Llama-7B, Mistral-7B). Results show MoE models achieve 37% higher per-layer efficiency via a "mid-activation, late-amplification" pattern: early layers screen experts, while late layers refine knowledge collaboratively. Ablation studies reveal a "basic-refinement" framework--shared experts handle general tasks (entity recognition), while routed experts specialize in domain-specific processing (geographic attributes). Semantic-driven routing is evidenced by strong correlations between attention heads and experts (r=0.68), enabling task-aware coordination. Notably, architectural depth dictates robustness: deep Qwen 1.5-MoE mitigates expert failures (e.g., 43% MRR drop in geographic tasks when blocking top-10 experts) through shared expert redundancy, whereas shallow OLMoE suffers severe degradation (76% drop). Task sensitivity further guides design: core-sensitive tasks (geography) require concentrated expertise, while distributed-tolerant tasks (object attributes) leverage broader participation. These insights advance MoE interpretability, offering principles to balance efficiency, specialization, and robustness.
Authors: Hao Li, Qi Lv, Rui Shao, Xiang Deng, Yinchuan Li, Jianye Hao, Liqiang Nie
Abstract: Transforming complex actions into discrete skill abstractions has demonstrated strong potential for robotic manipulation. Existing approaches mainly leverage latent variable models, e.g., VQ-VAE, to learn skill abstractions through learned vectors (codebooks), while they suffer from codebook collapse and modeling the causal relationship between learned skills. To address these limitations, we present \textbf{S}kill \textbf{T}raining with \textbf{A}ugmented \textbf{R}otation (\textbf{STAR}), a framework that advances both skill learning and composition to complete complex behaviors. Specifically, to prevent codebook collapse, we devise rotation-augmented residual skill quantization (RaRSQ). It encodes relative angles between encoder outputs into the gradient flow by rotation-based gradient mechanism. Points within the same skill code are forced to be either pushed apart or pulled closer together depending on gradient directions. Further, to capture the causal relationship between skills, we present causal skill transformer (CST) which explicitly models dependencies between skill representations through an autoregressive mechanism for coherent action generation. Extensive experiments demonstrate the superiority of STAR on both LIBERO benchmark and realworld tasks, with around 12\% improvement over the baselines.
Authors: Alex Pan, Mary-Anne Williams
Abstract: The dominant way of judging Large Language Models (LLMs) has been to ask how well they can recall explicit facts from very long inputs. While today's best models achieve near perfect recall, this masks a harder skill: performing multi-step reasoning and tracking intermediate state that never appears verbatim. We introduce Verbose ListOps (VLO), a benchmark that embeds deterministic ListOps computations inside narrative camouflage and, crucially, allows step-level evaluation of every intermediate result. Experiments show that models which solve raw ListOps with approximately 100% accuracy collapse on VLO after only 10,000 tokens. By exposing where a model's reasoning chain first diverges, VLO moves assessment beyond sheer context length and toward genuine comprehension. VLO's generation pipeline is task-agnostic: it can weave any deterministically verifiable reasoning schema -- arithmetic, symbolic, abductive, inductive or defeasible -- into narrative form. This makes VLO a reusable test-bed for the next wave of reasoning-centric model designs, not merely those with step-explicit scaffolds.
Authors: Jonathan Scott, Christoph H. Lampert, David Saulpic
Abstract: Clustering is a cornerstone of data analysis that is particularly suited to identifying coherent subgroups or substructures in unlabeled data, as are generated continuously in large amounts these days. However, in many cases traditional clustering methods are not applicable, because data are increasingly being produced and stored in a distributed way, e.g. on edge devices, and privacy concerns prevent it from being transferred to a central server. To address this challenge, we present FedDP-KMeans, a new algorithm for $k$-means clustering that is fully-federated as well as differentially private. Our approach leverages (potentially small and out-of-distribution) server-side data to overcome the primary challenge of differentially private clustering methods: the need for a good initialization. Combining our initialization with a simple federated DP-Lloyds algorithm we obtain an algorithm that achieves excellent results on synthetic and real-world benchmark tasks. We also provide a theoretical analysis of our method that provides bounds on the convergence speed and cluster identification success.
Authors: Alex Pierron, Michel Barbeau, Luca De Cicco, Jose Rubio-Hernan, Joaquin Garcia-Alfaro
Abstract: Reconfigurable Intelligent Surfaces (RISs) are composed of physical elements that can dynamically alter electromagnetic wave properties to enhance beamforming and leading to improvements in areas with low coverage properties. They have the potential to be combined with Reinforcement Learning (RL) techniques to achieve network performance and energy efficiency via optimization techniques. In addition to performance and energy improvements, it is also crucial to consider the concept of fair communications. RISs must ensure that User Equipment (UE) units receive their signals with adequate strength, without other UE being deprived of service due to insufficient power. In this paper, we address such a problem. We explore the fairness properties of previous work and propose a novel method that aims at obtaining an efficient and fair duplex RIS-RL system for multiple legitimate UE units. We report and discuss our experimental work and simulation results. We also release our code and datasets to foster further research in the topic.
Authors: Pengyi Li, Matvey Skripkin, Alexander Zubrey, Andrey Kuznetsov, Ivan Oseledets
Abstract: Large language models (LLMs) excel at reasoning, yet post-training remains critical for aligning their behavior with task goals. Existing reinforcement learning (RL) methods often depend on costly human annotations or external reward models. We propose Reinforcement Learning via Self-Confidence (RLSC), which uses the model's own confidence as reward signals-eliminating the need for labels, preference models, or reward engineering. Applied to Qwen2.5-Math-7B with only 16 samples per question and 10 or 20 training steps, RLSC improves accuracy by +13.4% on AIME2024, +21.2% on MATH500, +21.7% on Minerva Math, +20.8% on Olympiadbench, and +9.7% on AMC23. RLSC provides a simple, scalable post-training method for inference models, requiring only a small number of samples and unlabelled supervision.
Authors: Philip R. Liu, Sparsh Bansal, Jimmy Dinh, Aditya Pawar, Ramani Satishkumar, Shail Desai, Neeraj Gupta, Xin Wang, Shu Hu
Abstract: The integration of deep learning-based glaucoma detection with large language models (LLMs) presents an automated strategy to mitigate ophthalmologist shortages and improve clinical reporting efficiency. However, applying general LLMs to medical imaging remains challenging due to hallucinations, limited interpretability, and insufficient domain-specific medical knowledge, which can potentially reduce clinical accuracy. Although recent approaches combining imaging models with LLM reasoning have improved reporting, they typically rely on a single generalist agent, restricting their capacity to emulate the diverse and complex reasoning found in multidisciplinary medical teams. To address these limitations, we propose MedChat, a multi-agent diagnostic framework and platform that combines specialized vision models with multiple role-specific LLM agents, all coordinated by a director agent. This design enhances reliability, reduces hallucination risk, and enables interactive diagnostic reporting through an interface tailored for clinical review and educational use. Code available at https://github.com/Purdue-M2/MedChat.
Authors: Axel TahmasebiMoradi, Vincent Ren, Benjamin Le-Creurer, Chetra Mang, Mouadh Yagoubi
Abstract: Aiming to reduce the computational cost of numerical simulations, a convolutional neural network (CNN) and a multi-layer perceptron (MLP) are introduced to build a surrogate model to approximate radiative heat transfer solutions in a 2-D walled domain with participative gases. The originality of this work lays in the adaptation of the inputs of the problem (gas and wall properties) in order to fit with the CNN architecture, more commonly used for image processing. Two precision datasets have been created with the classical solver, ICARUS2D, that uses the discrete transfer radiation method with the statistical narrow bands model. The performance of the CNN architecture is compared to a more classical MLP architecture in terms of speed and accuracy. Thanks to Optuna, all results are obtained using the optimized hyper parameters networks. The results show a significant speedup with industrially acceptable relative errors compared to the classical solver for both architectures. Additionally, the CNN outperforms the MLP in terms of precision and is more robust and stable to changes in hyper-parameters. A performance analysis on the dataset size of the samples have also been carried out to gain a deeper understanding of the model behavior.
Authors: Tengfei Lyu, Weijia Zhang, Hao Liu
Abstract: Subseasonal-to-seasonal (S2S) forecasting, which predicts climate conditions from several weeks to months in advance, presents significant challenges due to the chaotic dynamics of atmospheric systems and complex interactions across multiple scales. Current approaches often fail to explicitly model underlying physical processes and teleconnections that are crucial at S2S timescales. We introduce TelePiT, a novel deep learning architecture that enhances global S2S forecasting through integrated multi-scale physics and teleconnection awareness. Our approach consists of three key components: (1) Spherical Harmonic Embedding, which accurately encodes global atmospheric variables onto spherical geometry; (2) Multi-Scale Physics-Informed Neural ODE, which explicitly captures atmospheric physical processes across multiple learnable frequency bands; (3) Teleconnection-Aware Transformer, which models critical global climate interactions through tactfully injecting teleconnection patterns into the self-attention. Extensive experiments demonstrate that TelePiT significantly outperforms state-of-the-art data-driven baselines and operational numerical weather prediction systems, with remarkable improvements for atmospheric variables including a 57.7% reduction in RMSE for 2-meter temperature compared to previous best models.
Authors: Ye Zhu, Duo Xu, Zhiwei Deng, Jonathan C. Tan, Olga Russakovsky
Abstract: We study Diffusion Schr\"odinger Bridge (DSB) models in the context of dynamical astrophysical systems, specifically tackling observational inverse prediction tasks within Giant Molecular Clouds (GMCs) for star formation. We introduce the Astro-DSB model, a variant of DSB with the pairwise domain assumption tailored for astrophysical dynamics. By investigating its learning process and prediction performance in both physically simulated data and in real observations (the Taurus B213 data), we present two main takeaways. First, from the astrophysical perspective, our proposed paired DSB method improves interpretability, learning efficiency, and prediction performance over conventional astrostatistical and other machine learning methods. Second, from the generative modeling perspective, probabilistic generative modeling reveals improvements over discriminative pixel-to-pixel modeling in Out-Of-Distribution (OOD) testing cases of physical simulations with unseen initial conditions and different dominant physical processes. Our study expands research into diffusion models beyond the traditional visual synthesis application and provides evidence of the models' learning abilities beyond pure data statistics, paving a path for future physics-aware generative models which can align dynamics between machine learning and real (astro)physical systems.
Authors: Li Changjiang, Liang Jiacheng, Cao Bochuan, Chen Jinghui, Wang Ting
Abstract: Despite their growing adoption across domains, large language model (LLM)-powered agents face significant security risks from backdoor attacks during training and fine-tuning. These compromised agents can subsequently be manipulated to execute malicious operations when presented with specific triggers in their inputs or environments. To address this pressing risk, we present ReAgent, a novel defense against a range of backdoor attacks on LLM-based agents. Intuitively, backdoor attacks often result in inconsistencies among the user's instruction, the agent's planning, and its execution. Drawing on this insight, ReAgent employs a two-level approach to detect potential backdoors. At the execution level, ReAgent verifies consistency between the agent's thoughts and actions; at the planning level, ReAgent leverages the agent's capability to reconstruct the instruction based on its thought trajectory, checking for consistency between the reconstructed instruction and the user's instruction. Extensive evaluation demonstrates ReAgent's effectiveness against various backdoor attacks across tasks. For instance, ReAgent reduces the attack success rate by up to 90\% in database operation tasks, outperforming existing defenses by large margins. This work reveals the potential of utilizing compromised agents themselves to mitigate backdoor risks.
Authors: He Yang, Fei Ren, Hai-Sui Yu, Xueyu Geng, Pei-Zhi Zhuang
Abstract: Accuracy and efficiency of the conventional physics-informed neural network (PINN) need to be improved before it can be a competitive alternative for soil consolidation analyses. This paper aims to overcome these limitations by proposing a highly accurate and efficient physics-informed machine learning (PIML) approach, termed time-stepping physics-informed extreme learning machine (TS-PIELM). In the TS-PIELM framework the consolidation process is divided into numerous time intervals, which helps overcome the limitation of PIELM in solving differential equations with sharp gradients. To accelerate network training, the solution is approximated by a single-layer feedforward extreme learning machine (ELM), rather than using a fully connected neural network in PINN. The input layer weights of the ELM network are generated randomly and fixed during the training process. Subsequently, the output layer weights are directly computed by solving a system of linear equations, which significantly enhances the training efficiency compared to the time-consuming gradient descent method in PINN. Finally, the superior performance of TS-PIELM is demonstrated by solving three typical Terzaghi consolidation problems. Compared to PINN, results show that the computational efficiency and accuracy of the novel TS-PIELM framework are improved by more than 1000 times and 100 times for one-dimensional cases, respectively. This paper provides compelling evidence that PIML can be a powerful tool for computational geotechnics.
Authors: Jiachen Ma, Zhanhui Zhou, Chao Yang, Chaochao Lu
Abstract: Ensuring safe and appropriate responses from vision-language models (VLMs) remains a critical challenge, particularly in high-risk or ambiguous scenarios. We introduce SafeCoT, a lightweight, interpretable framework that leverages rule-based chain-of-thought (CoT) supervision to improve refusal behavior in VLMs. Unlike prior methods that rely on large-scale safety annotations or complex modeling, SafeCoT uses minimal supervision to help models reason about safety risks and make context-aware refusals. Experiments across multiple benchmarks show that SafeCoT significantly reduces overrefusal and enhances generalization, even with limited training data. Our approach offers a scalable solution for aligning VLMs with safety-critical objectives.
Authors: Hern\'an Maina, Nicol\'as Wolovick, Luciana Benotti
Abstract: Training Large Language Models (LLMs) is costly in terms of energy, hardware, and annotated data, often resulting in a positionality rooted in predominant cultures and values (Santy et al., 2023). Domain adaptation has emerged as a promising strategy to better align models with diverse cultural and value contexts (Hershcovich et al., 2022), but its computational cost remains a significant barrier, particularly for research groups lacking access to large-scale infrastructure. In this paper, we evaluate how the use of different numerical precision formats and data parallelization strategies impacts both training speed (as a proxy to energy and hardware consumption) and model accuracy, with the goal of facilitating domain adaptation in low-resource environments. Our findings are relevant to any setting where energy efficiency, accessibility, or limited hardware availability are key concerns.
Authors: Yu Guan, Zhiyu Yin, Haoyu Chen, Sheng Cheng, Chaojie Yang, Kun Qian, Tianyin Xu, Yang Zhang, Hanyu Zhao, Yong Li, Wei Lin, Dennis Cai, Ennan Zhai
Abstract: Troubleshooting performance problems of large model training (LMT) is immensely challenging, due to unprecedented scales of modern GPU clusters, the complexity of software-hardware interactions, and the data intensity of the training process. Existing troubleshooting approaches designed for traditional distributed systems or datacenter networks fall short and can hardly apply to real-world training systems. In this paper, we present PerfTracker, the first online troubleshooting system utilizing fine-grained profiling, to diagnose performance issues of large-scale model training in production. PerfTracker can diagnose performance issues rooted in both hardware (e.g., GPUs and their interconnects) and software (e.g., Python functions and GPU operations). It scales to LMT on modern GPU clusters. PerfTracker effectively summarizes runtime behavior patterns of fine-grained LMT functions via online profiling, and leverages differential observability to localize the root cause with minimal production impact. PerfTracker has been deployed as a production service for large-scale GPU clusters of O(10, 000) GPUs (product homepage https://help.aliyun.com/zh/pai/user-guide/perftracker-online-performance-analysis-diagnostic-tool). It has been used to diagnose a variety of difficult performance issues.
URLs: https://help.aliyun.com/zh/pai/user-guide/perftracker-online-performance-analysis-diagnostic-tool).
Authors: William de Vazelhes, Xiao-Tong Yuan, Bin Gu
Abstract: In sparse optimization, enforcing hard constraints using the $\ell_0$ pseudo-norm offers advantages like controlled sparsity compared to convex relaxations. However, many real-world applications demand not only sparsity constraints but also some extra constraints. While prior algorithms have been developed to address this complex scenario with mixed combinatorial and convex constraints, they typically require the closed form projection onto the mixed constraints which might not exist, and/or only provide local guarantees of convergence which is different from the global guarantees commonly sought in sparse optimization. To fill this gap, in this paper, we study the problem of sparse optimization with extra support-preserving constraints commonly encountered in the literature. We present a new variant of iterative hard-thresholding algorithm equipped with a two-step consecutive projection operator customized for these mixed constraints, serving as a simple alternative to the Euclidean projection onto the mixed constraint. By introducing a novel trade-off between sparsity relaxation and sub-optimality, we provide global guarantees in objective value for the output of our algorithm, in the deterministic, stochastic, and zeroth-order settings, under the conventional restricted strong-convexity/smoothness assumptions. As a fundamental contribution in proof techniques, we develop a novel extension of the classic three-point lemma to the considered two-step non-convex projection operator, which allows us to analyze the convergence in objective value in an elegant way that has not been possible with existing techniques. In the zeroth-order case, such technique also improves upon the state-of-the-art result from de Vazelhes et. al. (2022), even in the case without additional constraints, by allowing us to remove a non-vanishing system error present in their work.
Authors: Or Tal, Felix Kreuk, Yossi Adi
Abstract: Recent progress in text-to-music generation has enabled models to synthesize high-quality musical segments, full compositions, and even respond to fine-grained control signals, e.g. chord progressions. State-of-the-art (SOTA) systems differ significantly across many dimensions, such as training datasets, modeling paradigms, and architectural choices. This diversity complicates efforts to evaluate models fairly and pinpoint which design choices most influence performance. While factors like data and architecture are important, in this study we focus exclusively on the modeling paradigm. We conduct a systematic empirical analysis to isolate its effects, offering insights into associated trade-offs and emergent behaviors that can guide future text-to-music generation systems. Specifically, we compare the two arguably most common modeling paradigms: Auto-Regressive decoding and Conditional Flow-Matching. We conduct a controlled comparison by training all models from scratch using identical datasets, training configurations, and similar backbone architectures. Performance is evaluated across multiple axes, including generation quality, robustness to inference configurations, scalability, adherence to both textual and temporally aligned conditioning, and editing capabilities in the form of audio inpainting. This comparative study sheds light on distinct strengths and limitations of each paradigm, providing actionable insights that can inform future architectural and training decisions in the evolving landscape of text-to-music generation. Audio sampled examples are available at: https://huggingface.co/spaces/ortal1602/ARvsFM
Authors: Samah Kansab, Francis Bordeleau, Ali Tizghadam
Abstract: Code review is a key practice in software engineering, ensuring quality and collaboration. However, industrial Merge Request (MR) workflows often deviate from standardized review processes, with many MRs serving non-review purposes (e.g., drafts, rebases, or dependency updates). We term these cases deviations and hypothesize that ignoring them biases analytics and undermines ML models for review analysis. We identify seven deviation categories, occurring in 37.02% of MRs, and propose a few-shot learning detection method (91% accuracy). By excluding deviations, ML models predicting review completion time improve performance in 53.33% of cases (up to 2.25x) and exhibit significant shifts in feature importance (47% overall, 60% top-*k*). Our contributions include: (1) a taxonomy of MR deviations, (2) an AI-driven detection approach, and (3) empirical evidence of their impact on ML-based review analytics. This work aids practitioners in optimizing review efforts and ensuring reliable insights.
Authors: Danush Khanna, Krishna Kumar, Basab Ghosh, Vinija Jain, Vasu Sharma, Aman Chadha, Amitava Das
Abstract: Adversarial threats against LLMs are escalating faster than current defenses can adapt. We expose a critical geometric blind spot in alignment: adversarial prompts exploit latent camouflage, embedding perilously close to the safe representation manifold while encoding unsafe intent thereby evading surface level defenses like Direct Preference Optimization (DPO), which remain blind to the latent geometry. We introduce ALKALI, the first rigorously curated adversarial benchmark and the most comprehensive to date spanning 9,000 prompts across three macro categories, six subtypes, and fifteen attack families. Evaluation of 21 leading LLMs reveals alarmingly high Attack Success Rates (ASRs) across both open and closed source models, exposing an underlying vulnerability we term latent camouflage, a structural blind spot where adversarial completions mimic the latent geometry of safe ones. To mitigate this vulnerability, we introduce GRACE - Geometric Representation Aware Contrastive Enhancement, an alignment framework coupling preference learning with latent space regularization. GRACE enforces two constraints: latent separation between safe and adversarial completions, and adversarial cohesion among unsafe and jailbreak behaviors. These operate over layerwise pooled embeddings guided by a learned attention profile, reshaping internal geometry without modifying the base model, and achieve up to 39% ASR reduction. Moreover, we introduce AVQI, a geometry aware metric that quantifies latent alignment failure via cluster separation and compactness. AVQI reveals when unsafe completions mimic the geometry of safe ones, offering a principled lens into how models internally encode safety. We make the code publicly available at https://anonymous.4open.science/r/alkali-B416/README.md.
URLs: https://anonymous.4open.science/r/alkali-B416/README.md.