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Deep Learning · Graph Neural Networks

Lu Yi, Jie Peng, Yanping Zheng, Fengran Mo, Zhewei Wei, Yuhang Ye, Yue Zixuan, Zengfeng Huang

Future link prediction is a fundamental challenge in various real-world dynamic systems. To address this, numerous temporal graph neural networks (temporal GNNs) and benchmark datasets have been developed. However, these datasets often feature excessive repeated edges and lack complex sequential dynamics, a key characteristic inherent in many real-world applications such as recommender systems and "Who-To-Follow" on social networks. This oversight has led existing methods to inadvertently downplay the importance of learning sequential dynamics, focusing primarily on predicting repeated edges.In this study, we demonstrate that existing methods, such as GraphMixer and DyGFormer, are inherently incapable of learning simple sequential dynamics, such as "a user who has followed OpenAI and Anthropic is more likely to follow AI at Meta next." Motivated by this issue, we introduce the Temporal Graph Benchmark with Sequential Dynamics (TGB-Seq), a new benchmark carefully curated to minimize repeated edges, challenging models to learn sequential dynamics and generalize to unseen edges. TGB-Seq comprises large real-world datasets spanning diverse domains, including e-commerce interactions, movie ratings, business reviews, social networks, citation networks and web link networks. Benchmarking experiments reveal that current methods usually suffer significant performance degradation and incur substantial training costs on TGB-Seq, posing new challenges and opportunities for future research. TGB-Seq datasets, leaderboards, and example codes are available at https://tgb-seq.github.io/.

Huayi Tang, Yuhe Guo, Yong Liu, Zhewei Wei

We lead the readers through the core proof of a pioneering paper that studies the training dynamics of linear GNNs. First, we reorganize the proof and provide a more concise and reader-friendly version, highlighting several key components. In doing so, we identify a hidden error and correct it, demonstrating that it has no impact on the main result. Additionally, we offer a dialectical discussion on the strengths and an overlooked aspect of the approach.

Deep Learning · Graph Neural Networks

Lu Yi, Zhewei Wei

Graph unlearning has emerged as a pivotal research area for ensuring privacy protection, given the widespread adoption of Graph Neural Networks (GNNs) in applications involving sensitive user data. Among existing studies, certified graph unlearning is distinguished by providing robust privacy guarantees. However, current certified graph unlearning methods are impractical for large-scale graphs because they necessitate the costly re-computation of graph propagation for each unlearning request. Although numerous scalable techniques have been developed to accelerate graph propagation for GNNs, their integration into certified graph unlearning remains uncertain as these scalable approaches introduce approximation errors into node embeddings. In contrast, certified graph unlearning demands bounded model error on exact node embeddings to maintain its certified guarantee. To address this challenge, we present ScaleGUN, the first approach to scale certified graph unlearning to billion-edge graphs. ScaleGUN integrates the approximate graph propagation technique into certified graph unlearning, offering certified guarantees for three unlearning scenarios: node feature, edge and node unlearning. Extensive experiments on real-world datasets demonstrate the efficiency and unlearning efficacy of ScaleGUN. Remarkably, ScaleGUN accomplishes $(\epsilon,\delta)=(1,10^{-4})$ certified unlearning on the billion-edge graph ogbn-papers100M in 20 seconds for a 5,000 random edge removal request -- of which only 5 seconds are required for updating the node embeddings -- compared to 1.91 hours for retraining and 1.89 hours for re-propagation. Our code is available at https://github.com/luyi256/ScaleGUN.

Ruiqi Ni, zherong pan, Ahmed Hussain Qureshi

The motion planning problem involves finding a collision-free path from a robot's starting to its target configuration. Recently, self-supervised learning methods have emerged to tackle motion planning problems without requiring expensive expert demonstrations. They solve the Eikonal equation for training neural networks and lead to efficient solutions. However, these methods struggle in complex environments because they fail to maintain key properties of the Eikonal equation, such as optimal value functions and geodesic distances. To overcome these limitations, we propose a novel self-supervised temporal difference metric learning approach that solves the Eikonal equation more accurately and enhances performance in solving complex and unseen planning tasks. Our method enforces Bellman's principle of optimality over finite regions, using temporal difference learning to avoid spurious local minima while incorporating metric learning to preserve the Eikonal equation's essential geodesic properties. We demonstrate that our approach significantly outperforms existing self-supervised learning methods in handling complex environments and generalizing to unseen environments, with robot configurations ranging from 2 to 12 degrees of freedom (DOF).

Theory · Learning Theory

Wen Wen, Han Li, Tieliang Gong, Hong Chen

Adversarially robust generalization of Graph Convolutional Networks (GCNs) has garnered significant attention in various security-sensitive application areas, driven by intrinsic adversarial vulnerability. Albeit remarkable empirical advancement, theoretical understanding of the generalization behavior of GCNs subjected to adversarial attacks remains elusive. To make progress on the mystery, we establish unified high-probability generalization bounds for GCNs in the context of node classification, by leveraging adversarial Transductive Rademacher Complexity (TRC) and developing a novel contraction technique on graph convolution. Our bounds capture the interaction between generalization error and adversarial perturbations, revealing the importance of key quantities in mitigating the negative effects of perturbations, such as low-dimensional feature projection, perturbation-dependent norm regularization, normalized graph matrix, proper number of network layers, etc. Furthermore, we provide TRC-based bounds of popular GCNs with $\ell_r$-norm-additive perturbations for arbitrary $r\geq 1$. A comparison of theoretical results demonstrates that specific network architectures (e.g., residual connection) can help alleviate the cumulative effect of perturbations during the forward propagation of deep GCNs. Experimental results on benchmark datasets validate our theoretical findings.

Wenhao Zhan, Scott Fujimoto, Zheqing Zhu, Jason Lee, Daniel Jiang, Yonathan Efroni

We study the problem of learning an approximate equilibrium in the offline multi-agent reinforcement learning (MARL) setting. We introduce a structural assumption---the interaction rank---and establish that functions with low interaction rank are significantly more robust to distribution shift compared to general ones. Leveraging this observation, we demonstrate that utilizing function classes with low interaction rank, when combined with regularization and no-regret learning, admits decentralized, computationally and statistically efficient learning in cooperative and competitive offline MARL. Our theoretical results are complemented by experiments that showcase the potential of critic architectures with low interaction rank in offline MARL, contrasting with commonly used single-agent value decomposition architectures.

Deep Learning · Large Language Models

Zhepei Wei, Wei-Lin Chen, Yu Meng

Retrieval-augmented generation (RAG) has shown promising potential to enhance the accuracy and factuality of language models (LMs). However, imperfect retrievers or noisy corpora can introduce misleading or even erroneous information to the retrieved contents, posing a significant challenge to the generation quality. Existing RAG methods typically address this challenge by directly predicting final answers despite potentially noisy inputs, resulting in an implicit denoising process that is difficult to interpret and verify. On the other hand, the acquisition of explicit denoising supervision is often costly, involving significant human efforts. In this work, we propose InstructRAG, where LMs explicitly learn the denoising process through self-synthesized rationales --- First, we instruct the LM to explain how the ground-truth answer is derived from retrieved documents. Then, these rationales can be used either as demonstrations for in-context learning of explicit denoising or as supervised fine-tuning data to train the model. Compared to standard RAG approaches, InstructRAG requires no additional supervision, allows for easier verification of the predicted answers, and effectively improves generation accuracy. Experiments show InstructRAG consistently outperforms existing RAG methods in both training-free and trainable scenarios, achieving a relative improvement of 8.3% over the best baseline method on average across five knowledge-intensive benchmarks. Extensive analysis indicates that InstructRAG scales well with increased numbers of retrieved documents and consistently exhibits robust denoising ability even in out-of-domain datasets, demonstrating strong generalizability.

Takeru Miyato, Sindy Löwe, Andreas Geiger, Max Welling

It has long been known in both neuroscience and AI that ``binding'' between neurons leads to a form of competitive learning where representations are compressed in order to represent more abstract concepts in deeper layers of the network. More recently, it was also hypothesized that dynamic (spatiotemporal) representations play an important role in both neuroscience and AI. Building on these ideas, we introduce Artificial Kuramoto Oscillatory Neurons (*AKOrN*) as a dynamical alternative to threshold units, which can be combined with arbitrary connectivity designs such as fully connected, convolutional, or attentive mechanisms. Our generalized Kuramoto updates bind neurons together through their synchronization dynamics. We show that this idea provides performance improvements across a wide spectrum of tasks such as unsupervised object discovery, adversarial robustness, calibrated uncertainty quantification, and reasoning. We believe that these empirical results show the importance of rethinking our assumptions at the most basic neuronal level of neural representation, and in particular show the importance of dynamical representations.

Miscellaneous Aspects of Machine Learning · Representation Learning

Takeru Miyato, Sindy Löwe, Andreas Geiger, Max Welling

It has long been known in both neuroscience and AI that ``binding'' between neurons leads to a form of competitive learning where representations are compressed in order to represent more abstract concepts in deeper layers of the network. More recently, it was also hypothesized that dynamic (spatiotemporal) representations play an important role in both neuroscience and AI. Building on these ideas, we introduce Artificial Kuramoto Oscillatory Neurons (*AKOrN*) as a dynamical alternative to threshold units, which can be combined with arbitrary connectivity designs such as fully connected, convolutional, or attentive mechanisms. Our generalized Kuramoto updates bind neurons together through their synchronization dynamics. We show that this idea provides performance improvements across a wide spectrum of tasks such as unsupervised object discovery, adversarial robustness, calibrated uncertainty quantification, and reasoning. We believe that these empirical results show the importance of rethinking our assumptions at the most basic neuronal level of neural representation, and in particular show the importance of dynamical representations.

Probabilistic Methods · Structure Learning

Zhen Zhang, Ignavier Ng, Dong Gong, Yuhang Liu, Mingming Gong, Biwei Huang, Kun Zhang, Anton Hengel, Javen Qinfeng Shi

Recovering the underlying Directed Acyclic Graph (DAG) structures from observational data presents a formidable challenge, partly due to the combinatorial nature of the DAG-constrained optimization problem. Recently, researchers have identified gradient vanishing as one of the primary obstacles in differentiable DAG learning and have proposed several DAG constraints to mitigate this issue. By developing the necessary theory to establish a connection between analytic functions and DAG constraints, we demonstrate that analytic functions from the set $\\{f(x) = c_0 + \\sum_{i=1}^{\infty}c_ix^i | \\forall i > 0, c_i > 0; r = \\lim_{i\\rightarrow \\infty}c_{i}/c_{i+1} > 0\\}$ can be employed to formulate effective DAG constraints. Furthermore, we establish that this set of functions is closed under several functional operators, including differentiation, summation, and multiplication. Consequently, these operators can be leveraged to create novel DAG constraints based on existing ones. Using these properties, we design a series of DAG constraints and develop an efficient algorithm to evaluate them. Experiments in various settings demonstrate that our DAG constraints outperform previous state-of-the-art comparators. Our implementation is available at https://github.com/zzhang1987/AnalyticDAGLearning.

Applications · Computer Vision

Joseph Fioresi, Ishan Rajendrakumar Dave, Mubarak Shah

Bias in machine learning models can lead to unfair decision making, and while it has been well-studied in the image and text domains, it remains underexplored in action recognition. Action recognition models often suffer from background bias (i.e., inferring actions based on background cues) and foreground bias (i.e., relying on subject appearance), which can be detrimental to real-life applications such as autonomous vehicles or assisted living monitoring. While prior approaches have mainly focused on mitigating background bias using specialized augmentations, we thoroughly study both foreground and background bias. We propose ALBAR, a novel adversarial training method that mitigates foreground and background biases without requiring specialized knowledge of the bias attributes. Our framework applies an adversarial cross-entropy loss to the sampled static clip (where all the frames are the same) and aims to make its class probabilities uniform using a proposed entropy maximization loss. Additionally, we introduce a gradient penalty loss for regularization against the debiasing process. We evaluate our method on established background and foreground bias protocols, setting a new state-of-the-art and strongly improving combined debiasing performance by over 12% absolute on HMDB51. Furthermore, we identify an issue of background leakage in the existing UCF101 protocol for bias evaluation which provides a shortcut to predict actions and does not provide an accurate measure of the debiasing capability of a model. We address this issue by proposing more fine-grained segmentation boundaries for the actor, where our method also outperforms existing approaches.

Social Aspects · Fairness, Equity, Justice and Safety

Chen Chen, Daochang Liu, Mubarak Shah, Chang Xu

Text-to-image diffusion models have achieved unprecedented proficiency in generating realistic images. However, their inherent tendency to memorize and replicate training data during inference raises significant concerns, including potential copyright infringement. In response, various methods have been proposed to evaluate, detect, and mitigate memorization. Our analysis reveals that existing approaches significantly underperform in handling local memorization, where only specific image regions are memorized, compared to global memorization, where the entire image is replicated. Also, they cannot locate the local memorization regions, making it hard to investigate locally. To address these, we identify a novel "bright ending" (BE) anomaly in diffusion models prone to memorizing training images. BE refers to a distinct cross-attention pattern observed in text-to-image diffusion models, where memorized image patches exhibit significantly greater attention to the final text token during the last inference step than non-memorized patches. This pattern highlights regions where the generated image replicates training data and enables efficient localization of memorized regions. Equipped with this, we propose a simple yet effective method to integrate BE into existing frameworks, significantly improving their performance by narrowing the performance gap caused by local memorization. Our results not only validate the successful execution of the new localization task but also establish new state-of-the-art performance across all existing tasks, underscoring the significance of the BE phenomenon.

Deep Learning · Large Language Models

Nathaniel Weir, Bhavana Dalvi Mishra, Orion Weller, Oyvind Tafjord, Sam Hornstein, Alexander Sabol, Peter Jansen, Ben Van Durme, Peter Clark

Recent reasoning methods (e.g., chain-of-thought) help users understand how language models (LMs) answer a single question, but they do little to reveal the LM’s overall understanding, or “theory,” about the question’s topic, making it still hard to trust the model. Our goal is to materialize such theories - here called microtheories (a linguistic analog of logical microtheories) - as a set of sentences encapsulating an LM’s core knowledge about a topic. These statements systematically work together to entail answers to a set of questions to both engender trust and improve performance. Our approach is to first populate a knowledge store with (model-generated) sentences that entail answers to training questions, and then distill those down to a core microtheory which is concise, general, and non-redundant. We show that, when added to a general corpus (e.g., Wikipedia), microtheories can supply critical information not necessarily present in the corpus, improving both a model’s ability to ground its answers to verifiable knowledge (i.e., show how answers are systematically entailed by documents in the corpus, grounding up to +8% more answers), and the accuracy of those grounded answers (up to +8% absolute). We also show that, in a human evaluation in the medical domain, our distilled microtheories contain a significantly higher concentration of topically critical facts than the non-distilled knowledge store. Finally, we show we can quantify the coverage of a microtheory for a topic (characterized by a dataset) using a notion of p-relevance. Together, these suggest that microtheories are an efficient distillation of an LM’s topic-relevant knowledge, that they can usefully augment existing corpora, and can provide both performance gains and an interpretable, verifiable window into the model’s knowledge of a topic.

Applications · Time Series

Songtao Huang, Zhen Zhao, Can Li, LEI BAI

Real-world time series often have multiple frequency components that are intertwined with each other, making accurate time series forecasting challenging. Decomposing the mixed frequency components into multiple single frequency components is a natural choice. However, the information density of patterns varies across different frequencies, and employing a uniform modeling approach for different frequency components can lead to inaccurate characterization. To address this challenges, inspired by the flexibility of the recent Kolmogorov-Arnold Network (KAN), we propose a KAN-based Frequency Decomposition Learning architecture (TimeKAN) to address the complex forecasting challenges caused by multiple frequency mixtures. Specifically, TimeKAN mainly consists of three components: Cascaded Frequency Decomposition (CFD) blocks, Multi-order KAN Representation Learning (M-KAN) blocks and Frequency Mixing blocks. CFD blocks adopt a bottom-up cascading approach to obtain series representations for each frequency band. Benefiting from the high flexibility of KAN, we design a novel M-KAN block to learn and represent specific temporal patterns within each frequency band. Finally, Frequency Mixing blocks is used to recombine the frequency bands into the original format. Extensive experimental results across multiple real-world time series datasets demonstrate that TimeKAN achieves state-of-the-art performance as an extremely lightweight architecture. Code is available at https://github.com/huangst21/TimeKAN.

Deep Learning · Self-Supervised Learning

Shaden Alshammari, John Hershey, Axel Feldmann, William Freeman, Mark Hamilton

As the field of representation learning grows, there has been a proliferation of different loss functions to solve different classes of problems. We introduce a single information-theoretic equation that generalizes a large collection of mod- ern loss functions in machine learning. In particular, we introduce a framework that shows that several broad classes of machine learning methods are precisely minimizing an integrated KL divergence between two conditional distributions: the supervisory and learned representations. This viewpoint exposes a hidden information geometry underlying clustering, spectral methods, dimensionality re- duction, contrastive learning, and supervised learning. This framework enables the development of new loss functions by combining successful techniques from across the literature. We not only present a wide array of proofs, connecting over 23 different approaches, but we also leverage these theoretical results to create state-of-the-art unsupervised image classifiers that achieve a +8% improvement over the prior state-of-the-art on unsupervised classification on ImageNet-1K. We also demonstrate that I-Con can be used to derive principled debiasing methods which improve contrastive representation learners.

Theory · Learning Theory

Zhenyu Zhu, Fanghui Liu, Volkan Cevher

This paper investigates the fundamental regression task of learning $k$ neurons (\emph{a.k.a.} teachers) from Gaussian input, using two-layer ReLU neural networks with width $m$ (\emph{a.k.a.} students) and $m, k= \mathcal{O}(1)$, trained via gradient descent under proper initialization and a small step-size. Our analysis follows a three-phase structure: \emph{alignment} after weak recovery, \emph{tangential growth}, and \emph{local convergence}, providing deeper insights into the learning dynamics of gradient descent (GD). We prove the global convergence at the rate of $\mathcal{O}(T^{-3})$ for the zero loss of excess risk. Additionally, our results show that GD automatically groups and balances student neurons, revealing an implicit bias toward achieving the minimum ``balanced'' $\ell_2$-norm in the solution. Our work extends beyond previous studies in exact-parameterization setting ($m = k = 1$, (Yehudai and Ohad, 2020)) and single-neuron setting ($m \geq k = 1$, (Xu and Du, 2023)). The key technical challenge lies in handling the interactions between multiple teachers and students during training, which we address by refining the alignment analysis in Phase 1 and introducing a new dynamic system analysis for tangential components in Phase 2. Our results pave the way for further research on optimizing neural network training dynamics and understanding implicit biases in more complex architectures.

Reinforcement Learning · Everything Else

Jing-Cheng Pang, Nan Tang, Kaiyuan Li, Yuting Tang, Xin-Qiang Cai, Zhen-Yu Zhang, Gang Niu, Masashi Sugiyama, Yang Yu

Robotic manipulation tasks often rely on visual inputs from cameras to perceive the environment. However, previous approaches still suffer from performance degradation when the camera’s viewpoint changes during manipulation. In this paper, we propose ReViWo (Representation learning for View-invariant World model), leveraging multi-view data to learn robust representations for control under viewpoint disturbance. ReViWo utilizes an autoencoder framework to reconstruct target images by an architecture that combines view-invariant representation (VIR) and view-dependent representation. To train ReViWo, we collect multi-view data in simulators with known view labels, meanwhile, ReViWo is simutaneously trained on Open X-Embodiment datasets without view labels. The VIR is then used to train a world model on pre-collected manipulation data and a policy through interaction with the world model. We evaluate the effectiveness of ReViWo in various viewpoint disturbance scenarios, including control under novel camera positions and frequent camera shaking, using the Meta-world & PandaGym environments. Besides, we also conduct experiments on real world ALOHA robot. The results demonstrate that ReViWo maintains robust performance under viewpoint disturbance, while baseline methods suffer from significant performance degradation. Furthermore, we show that the VIR captures task-relevant state information and remains stable for observations from novel viewpoints, validating the efficacy of the ReViWo approach.

Jingcheng Deng, Zihao Wei, Liang Pang, Hanxing Ding, Huawei Shen, Xueqi Cheng

Recent knowledge editing methods have primarily focused on modifying structured knowledge in large language models. However, this task setting overlooks the fact that a significant portion of real-world knowledge is stored in an unstructured format, characterized by long-form content, noise, and a complex yet comprehensive nature.Techniques like "local layer key-value storage" and "term-driven optimization", as used in previous methods like MEMIT, are not effective for handling unstructured knowledge.To address these challenges, we propose a novel Unstructured Knowledge Editing method, namely UnKE, which extends previous assumptions in the layer dimension and token dimension.Firstly, in the layer dimension, we propose non-local block key-value storage to replace local layer key-value storage, increasing the representation ability of key-value pairs and incorporating attention layer knowledge. Secondly, in the token dimension, we replace "term-driven optimization" with "cause-driven optimization", which edits the last token directly while preserving context, avoiding the need to locate terms and preventing the loss of context information.Results on newly proposed unstructured knowledge editing dataset (UnKEBench) and traditional structured datasets demonstrate that UnKE achieves remarkable performance, surpassing strong baselines. In addition, UnKE has robust batch editing and sequential editing capabilities.

Michael Noukhovitch, Shengyi Huang, Sophie Xhonneux, Arian Hosseini, Rishabh Agarwal, Aaron Courville

The dominant paradigm for RLHF is *online* and *on-policy* RL: synchronously generating from the large language model (LLM) policy, labelling with a reward model, and learning using feedback on the LLM's own outputs. While performant, this paradigm is computationally inefficient. Inspired by classical deep RL literature, we propose separating generation and learning in RLHF. This enables asynchronous generation of new samples while simultaneously training on old samples, leading to faster training and more compute-optimal scaling. However, asynchronous training relies on an underexplored regime, online but *off-policy* RLHF: learning on samples from previous iterations of our model which give a worse training signal. We tackle the fundamental challenge in this regime: how much off-policyness can we tolerate for asynchronous training to speed up learning but maintain performance? Among several RLHF algorithms we test, online DPO is found to be most robust to off-policy data, and robustness increases with the scale of the policy model. We study further compute optimizations for asynchronous RLHF but find that they come at a performance cost, giving rise to a trade-off. We verify the scalability of asynchronous RLHF by training a general-purpose chatbot from LLaMA 3.1 8B on an instruction-following task $\sim$40\% faster than a synchronous run while matching final performance. Finally, we extend our results to math and reasoning to demonstrate asynchronous RL can finetune Rho 1B on GSM8k $\sim$70\% faster while matching synchronous accuracy.

Miscellaneous Aspects of Machine Learning · Everything Else

Shannon How, Jagmohan Chauhan, Geoff Merrett, Jonathon Hare

One-Shot Federated Learning (OFL) is a promising approach that reduce communication to a single round, minimizing latency and resource consumption. However, existing OFL methods often rely on Knowledge Distillation, which introduce server-side training, increasing latency. While neuron matching and model fusion techniques bypass server-side training, they struggle with alignment when heterogeneous data is present. To address these challenges, we proposed One-Shot Federated Learning with Tsetlin Machine (FedTMOS), a novel data-free OFL framework built upon the low-complexity and class-adaptive properties of the Tsetlin Machine. FedTMOS first clusters then reassigns class-specific weights to form models using an inter-class maximization approach, efficiently generating balanced server models without requiring additional training. Our extensive experiments demonstrate that FedTMOS significantly outperforms its ensemble counterpart by an average of $6.16$%, and the leading state-of-the-art OFL baselines by $7.22$% across various OFL settings. Moreover, FedTMOS achieves at least a $2.3\times$ reduction in upload communication costs and a $75\times$ reduction in server latency compared to methods requiring server-side training. These results establish FedTMOS as a highly efficient and practical solution for OFL scenarios.