Foundation models (FMs), such as GPT-4 and AlphaFold, are reshaping the landscape of scientific research. Beyond accelerating tasks such as hypothesis generation, experimental design, and result interpretation, they prompt a more fundamental question: Are FMs merely enhancing existing scientific methodologies, or are they redefining the way science is conducted? In this paper, we argue that FMs are catalyzing a transition toward a new scientific paradigm. We introduce a three-stage framework to describe this evolution: (1) Meta-Scientific Integration, where FMs enhance workflows within traditional paradigms; (2) Hybrid Human-AI Co-Creation, where FMs become active collaborators in problem formulation, reasoning, and discovery; and (3) Autonomous Scientific Discovery, where FMs operate as independent agents capable of generating new scientific knowledge with minimal human intervention. Through this lens, we review current applications and emerging capabilities of FMs across existing scientific paradigms. We further identify risks and future directions for FM-enabled scientific discovery. This position paper aims to support the scientific community in understanding the transformative role of FMs and to foster reflection on the future of scientific discovery.
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ICLScan: Detecting Backdoors in Black-Box Large Language Models via Targeted In-context Illumination
Social Aspects · Trustworthy Machine Learning
The widespread deployment of large language models (LLMs) allows users to access their capabilities via black-box APIs, but backdoor attacks pose serious security risks for API users by hijacking the model behavior. This highlights the importance of backdoor detection technologies to help users audit LLMs before use. However, most existing LLM backdoor defenses require white-box access or costly reverse engineering, limiting their practicality for resource-constrained users. Moreover, they mainly target classification tasks, leaving broader generative scenarios underexplored. To solve the problem, this paper introduces ICLScan, a lightweight framework that exploits targeted in-context learning (ICL) as illumination for backdoor detection in black-box LLMs, which effectively supports generative tasks without additional training or model modifications. ICLScan is based on our finding of backdoor susceptibility amplification: LLMs with pre-embedded backdoors are highly susceptible to new trigger implantation via ICL. Including only a small ratio of backdoor examples (containing ICL-triggered input and target output) in the ICL prompt can induce ICL trigger-specific malicious behavior in backdoored LLMs. ICLScan leverages this phenomenon to detect backdoored LLMs by statistically analyzing whether the success rate of new trigger injection via targeted ICL exceeds a threshold. It requires only multiple queries to estimate the backdoor success rate, overcoming black-box access and computational resource limitations. Extensive experiments across diverse LLMs and backdoor attacks demonstrate ICLScan's effectiveness and efficiency, achieving near-perfect detection performance (precision/recall/F1-score/ROC-AUC all approaching 1) with minimal additional overhead across all settings.
Deep Learning · Algorithms
Transformer models have driven breakthroughs across various language tasks by their strong capability to learn rich contextual representations. Scaling them to improve representation, however, often demands substantial memory and compute costs, such as the Key-Value (KV) cache used during auto-regressive decoding. Skip connections offer a promising way to improve representation without bloating resource usage, yet most prior works either improve expressivity while leaving KV costs unchanged, or reduce memory at the cost of weaker representation. In this work, we propose SkipV1Former, a Transformer variant that uses skip connections from the first layer's Value heads to strengthen model representation and reduce KV cache. Specifically, from the second block onward, each layer reuses half of its Value heads from the very first layer, while computing the other half as usual-cutting Value projections and V cache by nearly 50 \%. Theoretically, we show that routing uncompressed first-layer Values into deeper layers restores information lost to compression and accelerates the model’s implicit mesa-optimization-a key pattern of Transformer in auto-regressive tasks. Empirically, across different model scales, SkipV1Former delivers consistent reductions of approximately 25 \% in KV cache while improving perplexity relative to standard Multi-Head Attention (MHA) Transformers and some advanced variants. Moreover, we propose a recipe for uptraining existing MHA Transformer checkpoints to SkipV1Former with only 10-15\% additional compute. Finally, SkipV1Former can seamlessly combine advanced methods like Group-Query Attention and Multi-Latent Attention to achieve further KV cache savings and performance improvement. When combined with YOCO, it cuts KV cache size by nearly 50 \% while still improving performance. The code is available at: https://github.com/Zhoutong-Wu/SkipV1Former.
Theory · Learning Theory
Meta-learning has achieved significant advancements, with generalization emerging as a key metric for evaluating meta-learning algorithms. While recent studies have mainly focused on training strategies, data-split methods, and tightening generalization bounds, they often ignore the impact of inner-levels on generalization. To bridge this gap, this paper focuses on several prominent meta-learning algorithms and establishes two generalization analytical frameworks for them based on their inner-processes: the Gradient Descent Framework (GDF) and the Proximal Descent Framework (PDF). Within these frameworks, we introduce two novel algorithmic stability definitions and derive the corresponding generalization bounds. Our findings reveal a trade-off of inner-levels under GDF, whereas PDF exhibits a beneficial relationship. Moreover, we highlight the critical role of the meta-objective function in minimizing generalization error. Inspired by this, we propose a new, simplified meta-objective function definition to enhance generalization performance. Many real-world experiments support our findings and show the improvement of the new meta-objective function.
Computer Vision · Classification and Understanding
Prohibited item detection based on X-ray images is one of the most effective security inspection methods. However, the foreground-background feature coupling caused by the overlapping phenomenon specific to X-ray images makes general detectors designed for natural images perform poorly. To address this issue, we propose a Category Semantic Prior Contrastive Learning (CSPCL) mechanism, which aligns the class prototypes perceived by the classifier with the content queries to correct and supplement the missing semantic information responsible for classification, thereby enhancing the model sensitivity to foreground features. To achieve this alignment, we design a specific contrastive loss, CSP loss, which comprises the Intra-Class Truncated Attraction (ITA) loss and the Inter-Class Adaptive Repulsion (IAR) loss, and outperforms classic contrastive losses. Specifically, the ITA loss leverages class prototypes to attract intra-class content queries and preserves essential intra-class diversity via a gradient truncation function. The IAR loss employs class prototypes to adaptively repel inter-class content queries, with the repulsion strength scaled by prototype-prototype similarity, thereby improving inter-class discriminability, especially among similar categories. CSPCL is general and can be easily integrated into Deformable DETR-based models. Extensive experiments on the PIXray, OPIXray, PIDray, and CLCXray datasets demonstrate that CSPCL significantly enhances the performance of various state-of-the-art models without increasing inference complexity. The code is publicly available at https://github.com/Limingyuan001/CSPCL.
Reinforcement Learning · Deep RL
Deep Reinforcement Learning (RL) can yield capable agents and control policies in several domains but is commonly plagued by prohibitively long training times. Additionally, in the case of continuous control problems, the applicability of learned policies on real-world embedded devices is limited due to the lack of real-time guarantees and portability of existing libraries. To address these challenges, we present RLtools, a dependency-free, header-only, pure C++ library for deep supervised and reinforcement learning.Its novel architecture allows RLtools to be used on a wide variety of platforms, from HPC clusters over workstations and laptops to smartphones, smartwatches, and microcontrollers. Specifically, due to the tight integration of the RL algorithms with simulation environments, RL can solve popular RL problems up to 76 times faster than other popular RL frameworks.We also benchmark the inference on a diverse set of microcontrollers and show that in most cases our optimized implementation is by far the fastest. Finally, RLtools enables the first-ever demonstration of training a deep RL algorithm directly on a microcontroller, giving rise to the field of TinyRL. The source code as well as documentation and live demos are available through our project page at https://rl.tools.
Computer Vision · Vision Models & Multimodal
Recent multi-modal large language models (MLLMs) often struggle to generate personalized image captions, even when trained on high-quality captions. In this work, we observe that such limitations persist in existing post-training-based MLLM personalization methods. Specifically, despite being post-tuned with large-scale caption data through supervised fine-tuning (SFT), these models frequently fail to produce faithful descriptions in real-world scenarios, such as multi-concept image captioning. However, acquiring large-scale, high-quality captions for such complex settings is both costly and difficult. To address the data-centric nature of SFT, we propose a reinforcement learning (RL)-based post-training framework. To the best of our knowledge, this is the first RL-based approach to post-train MLLMs for personalized image captioning. Our method significantly enhances both visual recognition and personalized generation capabilities of MLLMs, and consistently outperforms existing SFT-based baselines, especially in the challenging multi-concept image captioning task. Project page: https://github.com/oyt9306/RePIC
Theory · Learning Theory
Kernel methods are powerful tools in machine learning. Classical kernel methods are based on positive definite kernels, which enable learning in reproducing kernel Hilbert spaces (RKHS). For non-Euclidean data spaces, positive definite kernels are difficult to come by. In this case, we propose the use of reproducing kernel Krein space (RKKS) based methods, which require only kernels that admit a positive decomposition. We show that one does not need to access this decomposition to learn in RKKS. We then investigate the conditions under which a kernel is positively decomposable. We show that invariant kernels admit a positive decomposition on homogeneous spaces under tractable regularity assumptions. This makes them much easier to construct than positive definite kernels, providing a route for learning with kernels for non-Euclidean data. By the same token, this provides theoretical foundations for RKKS-based methods in general.
Theory · Reinforcement Learning and Planning
Stochastic approximation is a class of algorithms that update a vector iteratively, incrementally, and stochastically, including, e.g., stochastic gradient descent and temporal difference learning. One fundamental challenge in analyzing a stochastic approximation algorithm is to establish its stability, i.e., to show that the stochastic vector iterates are bounded almost surely. In this paper, we extend the celebrated Borkar-Meyn theorem for stability from the Martingale difference noise setting to the Markovian noise setting, which greatly improves its applicability in reinforcement learning, especially in those off-policy reinforcement learning algorithms with linear function approximation and eligibility traces. Central to our analysis is the diminishing asymptotic rate of change of a few functions, which is implied by both a form of the strong law of large numbers and a form of the law of the iterated logarithm.
Theory · Reinforcement Learning and Planning
We study safe linear bandits (SLBs), where an agent selects actions from a convex set to maximize an unknown linear objective subject to unknown linear constraints in each round. Existing methods for SLBs provide strong regret guarantees, but require solving expensive optimization problems (e.g., second-order cones, NP hard programs). To address this, we propose Constrained Linear Thompson Sampling (COLTS), a sampling-based framework that selects actions by solving perturbed linear programs, which significantly reduces computational costs while matching the regret and risk of prior methods. We develop two main variants: S-COLTS, which ensures zero risk and ${\tilde{O}(\sqrt{d^3 T})}$ regret given a safe action, and R-COLTS, which achieves ${\tilde{O}(\sqrt{d^3 T})}$ regret and risk with no instance information. In simulations, these methods match or outperform state of the art SLB approaches while substantially improving scalability. On the technical front, we introduce a novel coupled noise design that ensures frequent 'local optimism' about the true optimum, and a scaling-based analysis to handle the per-round variability of constraints.
Social Aspects · Privacy-preserving Statistics and Machine Learning
This paper aims to provide a versatile privacy-preserving release mechanism along with a unified approach for subsequent parameter estimation and statistical inference. We propose a privacy mechanism based on zero-inflated symmetric multivariate Laplace (ZIL) noise, which requires no prior specification of subsequent analysis tasks, allows for general loss functions under minimal conditions, imposes no limit on the number of analyses, and is adaptable to increasing data volume in online scenarios. We derive the trade-off function for the proposed ZIL mechanism, which characterizes its privacy protection level. Furthermore, to formalize the local differential privacy (LDP) property of the ZIL mechanism, we extend the classical $\varepsilon$-LDP to a more general $f$-LDP framework. To address scenarios where only individual attribute values require protection, we propose attribute-level differential privacy (ADP) and its local version. Within the M-estimation framework, we introduce a novel doubly random (DR) corrected loss for the ZIL mechanism, which yields consistent and asymptotically normal M-estimates under differential privacy constraints. The proposed approach is computationally efficient and does not require numerical integration or differentiation for noisy data. It applies to a broad class of loss functions, including non-smooth ones. Two alternative estimators for smooth loss are also proposed with asymptotic properties. The cost of privacy in terms of estimation efficiency for these three estimators is evaluated both theoretically and numerically.
Deep Learning · Graph Neural Networks
Graph Neural Networks (GNNs) are pivotal in graph classification but often struggle with generalization and overfitting. We introduce a unified and efficient Graph Multi-View (GMV) learning framework that integrates multi-view learning into GNNs to enhance robustness and efficiency. Leveraging the lottery ticket hypothesis, GMV activates diverse sub-networks within a single GNN through a novel training pipeline, which includes mixed-view generation, and multi-view decomposition and learning. This approach simultaneously broadens "views" from the data, model, and optimization perspectives during training to enhance the generalization capabilities of GNNs. During inference, GMV only incorporates additional prediction heads into standard GNNs, thereby achieving multi-view learning at minimal cost. Our experiments demonstrate that GMV surpasses other augmentation and ensemble techniques for GNNs and Graph Transformers across various graph classification scenarios.
Social Aspects · Accountability, Transparency and Interpretability
The development of effective explainability tools for Transformers is a crucial pursuit in deep learning research. One of the most promising approaches in this domain is Layer-wise Relevance Propagation (LRP), which propagates relevance scores backward through the network to the input space by redistributing activation values based on predefined rules. However, existing LRP-based methods for Transformer explainability entirely overlook a critical component of the Transformer architecture: its positional encoding (PE), resulting in violations of conservation, and the loss of an important and unique type of relevance, which is also associated with structural and positional features. To address this limitation, we reformulate the input space for Transformer explainability as a set of position-token pairs, rather than relying solely on the standard vocabulary space. This allows us to propose specialized theoretically-grounded LRP rules designed to propagate attributions across various positional encoding methods, including Rotary, Learned, and Absolute PE. Extensive experiments with both fine-tuned classifiers and zero-shot foundation models, such as LLaMA 3, demonstrate that our method significantly outperforms the SoTA in both vision and NLP explainability tasks. Our code is provided as a supplement.
Optimization · Optimization and Learning under Uncertainty
Reinforcement learning has emerged as one of the prominent topics attracting attention in modern statistical learning, with policy evaluation being a key component. Unlike the traditional machine learning literature on this topic, our work emphasizes statistical inference for the model parameters and value functions of reinforcement learning algorithms. While most existing analyses assume random rewards to follow standard distributions, we embrace the concept of robust statistics in reinforcement learning by simultaneously addressing issues of outlier contamination and heavy-tailed rewards within a unified framework. In this paper, we develop a fully online robust policy evaluation procedure, and establish the Bahadur-type representation of our estimator. Furthermore, we develop an online procedure to efficiently conduct statistical inference based on the asymptotic distribution. This paper connects robust statistics and statistical inference in reinforcement learning, offering a more versatile and reliable approach to online policy evaluation. Finally, we validate the efficacy of our algorithm through numerical experiments conducted in simulations and real-world reinforcement learning experiments.
Theory · Reinforcement Learning and Planning
The study of online decision-making problems that leverage contextual information has drawn notable attention due to their significant applications in fields ranging from healthcare to autonomous systems. In modern applications, contextual information can be rich and is often represented as a matrix. Moreover, while existing online decision algorithms mainly focus on reward maximization, less attention has been devoted to statistical inference. To address these gaps, in this work, we consider an online decision-making problem with a matrix context where the true model parameters have a lowrank structure. We propose a fully online procedure to conduct statistical inference with adaptively collected data. The low-rank structure of the model parameter and the adaptive nature of the data collection process make this difficult: standard low-rank estimators are biased and cannot be obtained in a sequential manner while existing inference approaches in sequential decision making algorithms fail to account for the low-rankness and are also biased. To overcome these challenges, we introduce a new online debiasing procedure to simultaneously handle both sources of bias. Our inference framework encompasses both parameter inference and optimal policy value inference. In theory, we establish the asymptotic normality of the proposed online debiased estimators and prove the validity of the constructed confidence intervals for both inference tasks. Our inference results are built upon a newly developed low-rank stochastic gradient descent estimator and its convergence result, which are also of independent interest.
Reinforcement Learning · Multi-agent
In reinforcement learning, we typically refer to *unsupervised* pre-training when we aim to pre-train a policy without a priori access to the task specification, i.e., rewards, to be later employed for efficient learning of downstream tasks. In single-agent settings, the problem has been extensively studied and mostly understood. A popular approach casts the unsupervised objective as maximizing the *entropy* of the state distribution induced by the agent's policy, from which principles and methods follow. In contrast, little is known about state entropy maximization in multi-agent settings, which are ubiquitous in the real world. What are the pros and cons of alternative problem formulations in this setting? How hard is the problem in theory, how can we solve it in practice? In this paper, we address these questions by first characterizing those alternative formulations and highlighting how the problem, even when tractable in theory, is non-trivial in practice. Then, we present a scalable, decentralized, trust-region policy search algorithm to address the problem in practical settings. Finally, we provide numerical validations to both corroborate the theoretical findings and pave the way for unsupervised multi-agent reinforcement learning via state entropy maximization in challenging domains, showing that optimizing for a specific objective, namely *mixture entropy*, provides an excellent trade-off between tractability and performances.
Optimization · Large Scale, Parallel and Distributed
This paper considers decentralized Federated Learning (FL) under het- erogeneous distributions among distributed clients or data blocks for the M- estimation. The mean squared error and consensus error across the estima- tors from different clients via the decentralized stochastic gradient descent algorithm are derived. The asymptotic normality of the Polyak–Ruppert (PR) averaged estimator in the decentralized distributed setting is attained, which shows that its statistical efficiency comes at a cost as it is more restrictive on the number of clients than that in the distributed M-estimation. To overcome the restriction, a one-step estimator is proposed which permits a much larger number of clients while still achieving the same efficiency as the original PR-averaged estimator in the nondistributed setting. The confidence regions based on both the PR-averaged estimator and the proposed one-step estimator are constructed to facilitate statistical inference for decentralized FL.
Applications · Neuroscience, Cognitive Science
Decoding visual experiences from fMRI offers a powerful avenue to understand human perception and develop advanced brain-computer interfaces. However, current progress often prioritizes maximizing reconstruction fidelity while overlooking interpretability, an essential aspect for deriving neuroscientific insight. To address this gap, we propose MoRE-Brain, a neuro-inspired framework designed for high-fidelity, adaptable, and interpretable visual reconstruction. MoRE-Brain uniquely employs a hierarchical Mixture-of-Experts architecture where distinct experts process fMRI signals from functionally related voxel groups, mimicking specialized brain networks. The experts are first trained to encode fMRI into the frozen CLIP space. A finetuned diffusion model then synthesizes images, guided by expert outputs through a novel dual-stage routing mechanism that dynamically weighs expert contributions across the diffusion process. MoRE-Brain offers three main advancements: First, it introduces a novel Mixture-of-Experts architecture grounded in brain network principles for neuro-decoding. Second, it achieves efficient cross-subject generalization by sharing core expert networks while adapting only subject-specific routers. Third, it provides enhanced mechanistic insight, as the explicit routing reveals precisely how different modeled brain regions shape the semantic and spatial attributes of the reconstructed image. Extensive experiments validate MoRE-Brain’s high reconstruction fidelity, with bottleneck analyses further demonstrating its effective utilization of fMRI signals, distinguishing genuine neural decoding from over-reliance on generative priors. Consequently, MoRE-Brain marks a substantial advance towards more generalizable and interpretable fMRI-based visual decoding.
Computer Vision · Vision Models & Multimodal
Despite their powerful capabilities, multimodal large language models (MLLMs) suffer from considerable computational overhead due to their reliance on massive visual tokens. Recent studies have explored token pruning to alleviate this problem, which typically uses text-vision cross-attention or [CLS] attention to assess and discard redundant visual tokens. In this work, we identify a critical limitation of such attention-first pruning approaches, i.e., they tend to preserve semantically similar tokens, resulting in pronounced performance drops under high pruning rates. To this end, we propose HoloV, a simple yet effective, plug-and-play visual token pruning framework for efficient inference. Distinct from previous attention-first schemes, HoloV rethinks token retention from a holistic perspective. By adaptively distributing the pruning budget across different spatial crops, HoloV ensures that the retained tokens capture the global visual context rather than isolated salient features. This strategy minimizes representational collapse and maintains task-relevant information even under aggressive pruning. Experimental results demonstrate that our HoloV achieves superior performance across various tasks, MLLM architectures, and pruning ratios compared to SOTA methods. For instance, LLaVA1.5 equipped with HoloV preserves 95.8% of the original performance after pruning 88.9% of visual tokens, achieving superior efficiency-accuracy trade-offs.
Deep Learning · Graph Neural Networks
Graph attention has demonstrated superior performance in graph learning tasks. However, learning from global interactions can be challenging due to the large number of nodes. In this paper, we discover a new phenomenon termed over-aggregating. Over-aggregating arises when a large volume of messages is aggregated into a single node with less discrimination, leading to the dilution of the key messages and potential information loss. To address this, we propose Wideformer, a plug-and-play method for graph attention. Wideformer divides the aggregation of all nodes into parallel processes and guides the model to focus on specific subsets of these processes. The division can limit the input volume per aggregation, avoiding message dilution and reducing information loss. The guiding step sorts and weights the aggregation outputs, prioritizing the informative messages. Evaluations show that Wideformer can effectively mitigate over-aggregating. As a result, the backbone methods can focus on the informative messages, achieving superior performance compared to baseline methods.