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General Machine Learning · Transfer, Multitask and Meta-learning

Shuai Yi, Yixiong Zou, Yuhua Li, Ruixuan Li

Vision Transformer (ViT) has achieved remarkable success due to its large-scale pretraining on general domains, but it still faces challenges when applying it to downstream distant domains that have only scarce training data, which gives rise to the Cross-Domain Few-Shot Learning (CDFSL) task. Inspired by Self-Attention's insensitivity to token orders, we find an interesting phenomenon neglected in current works: disrupting the continuity of image tokens (i.e., making pixels not smoothly transited across patches) in ViT leads to a noticeable performance decline in the general (source) domain but only a marginal decrease in downstream target domains. This questions the role of image tokens' continuity in ViT's generalization under large domain gaps. In this paper, we delve into this phenomenon for an interpretation. We find continuity aids ViT in learning larger spatial patterns, which are harder to transfer than smaller ones, enlarging domain distances. Meanwhile, it implies that only smaller patterns within each patch could be transferred under extreme domain gaps. Based on this interpretation, we further propose a simple yet effective method for CDFSL that better disrupts the continuity of image tokens, encouraging the model to rely less on large patterns and more on smaller ones. Extensive experiments show the effectiveness of our method in reducing domain gaps and outperforming state-of-the-art works. Codes and models are available at https://github.com/shuaiyi308/ReCIT.

Deep Learning · Other Representation Learning

Lincan Cai, Jingxuan Kang, Shuang Li, Wenxuan Ma, Binhui Xie, Zhida Qin, Jian Liang

Pretrained vision-language models (VLMs), e.g., CLIP, demonstrate impressive zero-shot capabilities on downstream tasks. Prior research highlights the crucial role of visual augmentation techniques, like random cropping, in alignment with fine-grained class descriptions generated by large language models (LLMs), significantly enhancing zero-shot performance by incorporating multi-view information. However, the inherent randomness of these augmentations can inevitably introduce background artifacts and cause models to overly focus on local details, compromising global semantic understanding. To address these issues, we propose an **A**ttention-**B**ased **S**election (**ABS**) method from local details to global context, which applies attention-guided cropping in both raw images and feature space, supplement global semantic information through strategic feature selection. Additionally, we introduce a soft matching technique to effectively filter LLM descriptions for better alignment. **ABS** achieves state-of-the-art performance on out-of-distribution generalization and zero-shot classification tasks. Notably, **ABS** is training-free and even rivals few-shot and test-time adaptation methods.

Deep Learning · Attention Mechanisms

Zichen Liu, Xu Zou, Gang Hua, Jiahuan Zhou

Visual prompting techniques are widely used to efficiently fine-tune pretrained Vision Transformers (ViT) by learning a small set of shared prompts for all tokens. However, existing methods overlook the unique roles of different tokens in conveying discriminative information and interact with all tokens using the same prompts, thereby limiting the representational capacity of ViT. This often leads to indistinguishable and biased prompt-extracted features, hindering performance. To address this issue, we propose a plug-and-play Token Coordinated Prompt Attention (TCPA) module, which assigns specific coordinated prompts to different tokens for attention-based interactions. Firstly, recognizing the distinct functions of CLS and image tokens-global information aggregation and local feature extraction, we disentangle the prompts into CLS Prompts and Image Prompts, which interact exclusively with CLS tokens and image tokens through attention mechanisms. This enhances their respective discriminative abilities. Furthermore, as different image tokens correspond to distinct image patches and contain diverse information, we employ a matching function to automatically assign coordinated prompts to individual tokens. This enables more precise attention interactions, improving the diversity and representational capacity of the extracted features. Extensive experiments across various benchmarks demonstrate that TCPA significantly enhances the diversity and discriminative power of the extracted features.

Applications

Talor Abramovich, Meet Udeshi, Minghao Shao, Kilian Lieret, Haoran Xi, Kimberly Milner, Sofija Jancheska, John Yang, Carlos Jimenez, Farshad Khorrami 等

Although language model (LM) agents have demonstrated increased performance in multiple domains, including coding and web-browsing, their success in cybersecurity has been limited. We present *EnIGMA*, an LM agent for autonomously solving Capture The Flag (CTF) challenges. We introduce new tools and interfaces to improve the agent's ability to find and exploit security vulnerabilities, focusing on interactive terminal programs. These novel *Interactive Agent Tools* enable LM agents, for the first time, to run interactive utilities, such as a debugger and a server connection tool, which are essential for solving these challenges.Empirical analysis on 390 CTF challenges across four benchmarks demonstrate that these new tools and interfaces substantially improve our agent's performance, achieving state-of-the-art results on NYU CTF, Intercode-CTF, and CyBench. Finally, we analyze data leakage, developing new methods to quantify it and identifying a new phenomenon we term *soliloquizing*, where the model self-generates hallucinated observations without interacting with the environment.

Deep Learning · Generative Models and Autoencoders

Weilun Feng, Chuanguang Yang, Haotong Qin, Xiangqi Li, Yu Wang, Zhulin An, Libo Huang, Boyu Diao, Zixiang Zhao, Yongjun Xu 等

Diffusion transformers (DiT) have demonstrated exceptional performance in video generation. However, their large number of parameters and high computational complexity limit their deployment on edge devices. Quantization can reduce storage requirements and accelerate inference by lowering the bit-width of model parameters.Yet, existing quantization methods for image generation models do not generalize well to video generation tasks. We identify two primary challenges: the loss of information during quantization and the misalignment between optimization objectives and the unique requirements of video generation. To address these challenges, we present **Q-VDiT**, a quantization framework specifically designed for video DiT models. From the quantization perspective, we propose the *Token aware Quantization Estimator* (TQE), which compensates for quantization errors in both the token and feature dimensions. From the optimization perspective, we introduce *Temporal Maintenance Distillation* (TMD), which preserves the spatiotemporal correlations between frames and enables the optimization of each frame with respect to the overall video context. Our W3A6 Q-VDiT achieves a scene consistency score of 23.40, setting a new benchmark and outperforming the current state-of-the-art quantization methods by **1.9$\times$**.

Social Aspects · Privacy

Saeed Mahloujifar, Luca Melis, Kamalika Chaudhuri

Empirical auditing has emerged as a means of catching some of the flaws in the implementation of privacy-preserving algorithms. Existing auditing mechanisms, however, are either computationally inefficient -- requiring multiple runs of the machine learning algorithms —- or suboptimal in calculating an empirical privacy. In this work, we present a tight and efficient auditing procedure and analysis that can effectively assess the privacy of mechanisms. Our approach is efficient; Similar to the recent work of Steinke, Nasr and Jagielski (2023), our auditing procedure leverages the randomness of examples in the input dataset and requires only a single run of the target mechanism. And it is more accurate; we provide a novel analysis that enables us to achieve tight empirical privacy estimates by using the hypothesized $f$-DP curve of the mechanism, which provides a more accurate measure of privacy than the traditional $\epsilon,\delta$ differential privacy parameters. We use our auditing procure and analysis to obtain empirical privacy, demonstrating that our auditing procedure delivers tighter privacy estimates.

Deep Learning · Theory

Aditya Vardhan Varre, Gizem Yüce, Nicolas Flammarion

In this article, we explore the loss landscape of next-token prediction with transformers. Specifically, we focus on learning in-context n-gram language models with cross-entropy loss using a simplified two-layer transformer. We design a series of transformers that represent $k$-grams (for $k \leq n$) for which the gradient of the population loss approaches zero in the limit of both infinite sequence length and infinite parameter norm. This construction reveals a key property of the loss landscape: \emph{$k$-grams are stationary points of the population cross-entropy loss}, offering theoretical insights for widely observed empirical phenomena such as stage-wise learning dynamics and emergent phase transitions. These insights are further supported by comprehensive numerical experiments that illustrate the dynamics of learning $n$-grams, characterized by jumps between stationary points.

Applications · Computer Vision

Bingchen Miao, Yang Wu, Minghe Gao, Qifan Yu, Wendong Bu, Wenqiao Zhang, liyunfei, Siliang Tang, Tat-Seng Chua, Juncheng Li

The development of Generalist Virtual Agents (GVAs) has shown significant promise in autonomous task execution. However, current training paradigms face critical limitations, including reliance on outcome supervision and labor-intensive human annotations. To address these challenges, we propose **Similar**, a **s**tep-w**i**se **m**ult**i**-dimensiona**l** gener**a**list **r**eward model, which offers fine-grained signals for agent training and can choose better actions for inference-time scaling. Specifically, we begin by systematically defining five dimensions for evaluating agent actions. Building on this framework, we design an MCTS-P algorithm to automatically collect and annotate step-wise, five-dimensional agent execution data. Using this data, we train **Similar** with our crafted Triple-M strategy. Furthermore, we introduce the first benchmark in the virtual agent domain for step-wise, multi-dimensional reward model training and evaluation, named ***SRM***. This benchmark consists of two components: ***SRMTrain***, which serves as the training set for **Similar**, and ***SRMEval***, a manually selected test set for evaluating the reward model. Experimental results demonstrate that **Similar**, through its step-wise, multi-dimensional assessment and synergistic gain, provides GVAs with effective intermediate signals during both training and inference-time scaling. The code is available at [https://github.com/antgroup/Similar](https://github.com/antgroup/Similar).

Deep Learning · Foundation Models

Congcong Zhu, Xiaoyan Xu, Jiayue Han, Jingrun Chen

Auto-regressive partial differential equation (PDE) foundation models have shown great potential in handling time-dependent data. However, these models suffer from error accumulation caused by the shortcut problem deeply rooted in auto-regressive prediction. The challenge becomes particularly evident for out-of-distribution data, as the pretraining performance may approach random model initialization for downstream tasks with long-term dynamics. To deal with this problem, we propose physics-informed temporal alignment (PITA), a self-supervised learning framework inspired by inverse problem solving. Specifically, PITA aligns the physical dynamics discovered at different time steps on each given PDE trajectory by integrating physics-informed constraints into the self-supervision signal. The alignment is derived from observation data without relying on known physics priors, indicating strong generalization ability to out-of-distribution data. Extensive experiments show that PITA significantly enhances the accuracy and robustness of existing foundation models on diverse time-dependent PDE data. The code is available at \url{https://github.com/SCAILab-USTC/PITA}.

Social Aspects · Accountability, Transparency, and Interpretability

Junwei Deng, Weijing Tang, Jiaqi Ma

Influence function, a technique rooted in robust statistics, has been adapted in modern machine learning for a novel application: data attribution---quantifying how individual training data points affect a model's predictions. However, the common derivation of influence functions in the data attribution literature is limited to loss functions that decompose into a sum of individual data point losses, with the most prominent examples known as M-estimators. This restricts the application of influence functions to more complex learning objectives, which we refer to as non-decomposable losses, such as contrastive or ranking losses, where a unit loss term depends on multiple data points and cannot be decomposed further. In this work, we bridge this gap by revisiting the general formulation of influence function from robust statistics, which extends beyond M-estimators. Based on this formulation, we propose a novel method, the Versatile Influence Function (VIF), that can be straightforwardly applied to machine learning models trained with any non-decomposable loss. In comparison to the classical approach in statistics, the proposed VIF is designed to fully leverage the power of auto-differentiation, hereby eliminating the need for case-specific derivations of each loss function. We demonstrate the effectiveness of VIF across three examples: Cox regression for survival analysis, node embedding for network analysis, and listwise learning-to-rank for information retrieval. In all cases, the influence estimated by VIF closely resembles the results obtained by brute-force leave-one-out retraining, while being up to 1000 times faster to compute. We believe VIF represents a significant advancement in data attribution, enabling efficient influence-function-based attribution across a wide range of machine learning paradigms, with broad potential for practical use cases.

General Machine Learning · Causality

Zheng Li, Zeyu Liu, Feng Xie, Hao Zhang, Chunchen LIU, zhi geng

We tackle the problem of identifying whether a variable is the cause of a specified target using observational data. State-of-the-art causal learning algorithms that handle latent variables typically rely on identifying the global causal structure, often represented as a partial ancestral graph (PAG), to infer causal relationships. Although effective, these approaches are often redundant and computationally expensive when the focus is limited to a specific causal relationship. In this work, we introduce novel local characterizations that are necessary and sufficient for various types of causal relationships between two variables, enabling us to bypass the need for global structure learning. Leveraging these local insights, we develop efficient and fully localized algorithms that accurately identify causal relationships from observational data. We theoretically demonstrate the soundness and completeness of our approach. Extensive experiments on benchmark networks and real-world datasets further validate the effectiveness and efficiency of our method.

Deep Learning · Graph Neural Networks

Karish Grover, Geoff Gordon, Christos Faloutsos

Does the intrinsic curvature of complex networks hold the key to unveiling graph anomalies that conventional approaches overlook? Reconstruction-based graph anomaly detection (GAD) methods overlook such geometric outliers, focusing only on structural and attribute-level anomalies. To this end, we propose CurvGAD - a mixed-curvature graph autoencoder that introduces the notion of curvature-based geometric anomalies. CurvGAD introduces two parallel pipelines for enhanced anomaly interpretability: (1) Curvature-equivariant geometry reconstruction, which focuses exclusively on reconstructing the edge curvatures using a mixed-curvature, Riemannian encoder and Gaussian kernel-based decoder; and (2) Curvature-invariant structure and attribute reconstruction, which decouples structural and attribute anomalies from geometric irregularities by regularizing graph curvature under discrete Ollivier-Ricci flow, thereby isolating the non-geometric anomalies. By leveraging curvature, CurvGAD refines the existing anomaly classifications and identifies new curvature-driven anomalies. Extensive experimentation over 10 real-world datasets (both homophilic and heterophilic) demonstrates an improvement of up to 6.5% over state-of-the-art GAD methods. The code is available at: https://github.com/karish-grover/curvgad.

Theory · Optimization

Haojian Huang, Haodong Chen, Shengqiong Wu, Meng Luo, Jinlan Fu, Xinya Du, Hanwang Zhang, Hao Fei

Large Video Models (LVMs) built upon Large Language Models (LLMs) have shown promise in video understanding but often suffer from misalignment with human intuition and video hallucination issues. To address these challenges, we introduce **VistaDPO**, a novel framework for Video Hierarchical Spatial-Temporal Direct Preference Optimization. VistaDPO enhances text-video preference alignment across three hierarchical levels: i) **Instance Level**, aligning overall video content with responses; ii) **Temporal Level**, aligning video temporal semantics with event descriptions; and iii) **Perceptive Level**, aligning spatial objects with language tokens. Given the lack of datasets for fine-grained video-language preference alignment, we construct **VistaDPO-7k**, a dataset of 7.2K QA pairs annotated with chosen and rejected responses, along with spatial-temporal grounding information such as timestamps, keyframes, and bounding boxes. Extensive experiments on benchmarks such as Video Hallucination, Video QA, and Captioning performance tasks demonstrate that VistaDPO significantly improves the performance of existing LVMs, effectively mitigating video-language misalignment and hallucination.

Optimization · Non-Convex

Kaheon Kim, Rentian Yao, Changbo Zhu, Xiaohui Chen

The optimal transport barycenter (a.k.a. Wasserstein barycenter) is a fundamental notion of averaging that extends from the Euclidean space to the Wasserstein space of probability distributions. Computation of the *unregularized* barycenter for discretized probability distributions on point clouds is a challenging task when the domain dimension $d > 1$. Most practical algorithms for approximating the barycenter problem are based on entropic regularization. In this paper, we introduce a nearly linear time $O(m \log{m})$ and linear space complexity $O(m)$ primal-dual algorithm, the *Wasserstein-Descent $\dot{\mathbb{H}}^1$-Ascent* (WDHA) algorithm, for computing the *exact* barycenter when the input probability density functions are discretized on an $m$-point grid. The key success of the WDHA algorithm hinges on alternating between two different yet closely related Wasserstein and Sobolev optimization geometries for the primal barycenter and dual Kantorovich potential subproblems. Under reasonable assumptions, we establish the convergence rate and iteration complexity of WDHA to its stationary point when the step size is appropriately chosen. Superior computational efficacy, scalability, and accuracy over the existing Sinkhorn-type algorithms are demonstrated on high-resolution (e.g., $1024 \times 1024$ images) 2D synthetic and real data.

Applications · Computer Vision

Yujin Kim, Hyunsoo Kim, Hyunwoo Kim, Suhyun Kim

Open-source pre-trained models hold great potential for diverse applications, but their utility declines when their training data is unavailable. Data-Free Image Synthesis (DFIS) aims to generate images that approximate the learned data distribution of a pre-trained model without accessing the original data. However, existing DFIS methods produce samples that deviate from the training data distribution due to the lack of prior knowledge about natural images. To overcome this limitation, we propose DDIS, the first Diffusion-assisted Data-free Image Synthesis method that leverages a text-to-image diffusion model as a powerful image prior, improving synthetic image quality. DDIS extracts knowledge about the learned distribution from the given model and uses it to guide the diffusion model, enabling the generation of images that accurately align with the training data distribution. To achieve this, we introduce Domain Alignment Guidance (DAG) that aligns the synthetic data domain with the training data domain during the diffusion sampling process. Furthermore, we optimize a single Class Alignment Token (CAT) embedding to effectively capture class-specific attributes in the training dataset. Experiments on PACS and ImageNet demonstrate that DDIS outperforms prior DFIS methods by generating samples that better reflect the training data distribution, achieving SOTA performance in data-free applications.

Social Aspects · Privacy

Rongzhe Wei, Mufei Li, Mohsen Ghassemi, Eleonora Kreacic, Yifan Li, Xiang Yue, Bo Li, Vamsi Potluru, Pan Li, Eli Chien

Large Language Models (LLMs) embed sensitive, human-generated data, prompting the need for unlearning methods. Although certified unlearning offers strong privacy guarantees, its restrictive assumptions make it unsuitable for LLMs, giving rise to various heuristic approaches typically assessed through empirical evaluations. These standard evaluations randomly select data for removal, apply unlearning techniques, and use membership inference attacks (MIAs) to compare unlearned models against models retrained without the removed data. However, to ensure robust privacy protections for every data point, it is essential to account for scenarios in which certain data subsets face elevated risks. Prior research suggests that outliers, particularly including data tied to minority groups, often exhibit higher memorization propensity which indicates they may be more difficult to unlearn. Building on these insights, we introduce a complementary, minority-aware evaluation framework to highlight blind spots in existing frameworks. We substantiate our findings with carefully designed experiments, using canaries with personally identifiable information (PII) to represent these minority subsets and demonstrate that they suffer at least 20\% higher privacy leakage across various unlearning methods, MIAs, datasets, and LLM scales. Our proposed minority-aware evaluation framework marks an essential step toward more equitable and comprehensive assessments of LLM unlearning efficacy.

Deep Learning · Algorithms

Jialin Zhao, Yingtao Zhang, Xinghang Li, Huaping Liu, Carlo Cannistraci

The growing demands on GPU memory posed by the increasing number of neural network parameters call for training approaches that are more memory-efficient. Previous memory reduction training techniques, such as Low-Rank Adaptation (LoRA) and ReLoRA, face challenges, with LoRA being constrained by its low-rank structure, particularly during intensive tasks like pre-training, and ReLoRA suffering from saddle point issues. In this paper, we propose **S**parse **S**pectral **T**raining **(SST)** to optimize memory usage for **pre-training**. SST **updates all singular values** and **selectively updates singular vectors** through a multinomial sampling method weighted by the magnitude of the singular values. Furthermore, SST employs **singular value decomposition to initialize and periodically reinitialize** low-rank parameters, reducing distortion relative to full-rank training compared to other low-rank methods. Through comprehensive testing on both Euclidean and hyperbolic neural networks across various tasks, SST demonstrates its ability to outperform existing memory reduction training methods and is comparable to full-rank training in various cases. On LLaMA-1.3B, with only 18.7\% of the parameters trainable compared to full-rank training (using a rank equivalent to 6\% of the embedding dimension), SST reduces the perplexity gap between other low-rank methods and full-rank training by **97.4\%**. This result highlights SST as an effective parameter-efficient technique for model pre-training.

Deep Learning · Graph Neural Networks

Langzhang Liang, Fanchen Bu, Zixing Song, Zenglin Xu, Shirui Pan, Kijung Shin

The message-passing paradigm of Graph Neural Networks often struggles with exchanging information across distant nodes typically due to structural bottlenecks in certain graph regions, a limitation known as over-squashing. To reduce such bottlenecks, graph rewiring, which modifies graph topology, has been widely used. However, existing graph rewiring techniques often overlook the need to preserve critical properties of the original graph, e.g., spectral properties. Moreover, many approaches rely on increasing edge count to improve connectivity, which introduces significant computational overhead and exacerbates the risk of over-smoothing. In this paper, we propose a novel graph-rewiring method that leverages spectral graph sparsification for mitigating over-squashing. Specifically, our method generates graphs with enhanced connectivity while maintaining sparsity and largely preserving the original graph spectrum, effectively balancing structural bottleneck reduction and graph property preservation. Experimental results validate the effectiveness of our approach, demonstrating its superiority over strong baseline methods in classification accuracy and retention of the Laplacian spectrum.

Applications · Chemistry, Physics, and Earth Sciences

Haorui Wang, Jeff Guo, Lingkai Kong, Rampi Ramprasad, Philippe Schwaller, Yuanqi Du, Chao Zhang

Retrosynthesis, the process of breaking down a target molecule into simpler precursors through a series of valid reactions, stands at the core of organic chemistry and drug development. Although recent machine learning (ML) research has advanced single-step retrosynthetic modeling and subsequent route searches, these solutions remain restricted by the extensive combinatorial space of possible pathways. Concurrently, large language models (LLMs) have exhibited remarkable chemical knowledge, hinting at their potential to tackle complex decision-making tasks in chemistry. In this work, we explore whether LLMs can successfully navigate the highly constrained, multi-step retrosynthesis planning problem. We introduce an efficient scheme for encoding reaction pathways and present a new route-level search strategy, moving beyond the conventional step-by-step reactant prediction. Through comprehensive evaluations, we show that our LLM-augmented approach excels at retrosynthesis planning and extends naturally to the broader challenge of synthesizable molecular design.

Applications · Neuroscience, Cognitive Science

Songlin Xu, Xinyu Zhang

Using deep neural networks as computational models to simulate cognitive processes can provide key insights into human behavioral dynamics. Challenges arise when environments are highly dynamic, obscuring stimulus-behavior relationships. However, the majority of current research focuses on simulating human cognitive behaviors under ideal conditions, neglecting the influence of environmental disturbances. We propose CogReact, which integrates drift-diffusion with deep reinforcement learning to simulate granular effects of dynamic environmental stimuli on the human cognitive process. Quantitatively, it improves cognition modeling by considering the temporal effect of environmental stimuli on the cognitive process and captures both subject-specific and stimuli-specific behavioral differences. Qualitatively, it captures general trends in the human cognitive process under stimuli. We examine our approach under diverse environmental influences across various cognitive tasks. Overall, it demonstrates a powerful, data-driven methodology to simulate, align with, and understand the vagaries of human cognitive response in dynamic contexts.