论文检索

General Machine Learning · Transfer, Multitask and Meta-learning

Ming Zhang, Qixin Zhang, Xiao Luo, Junyu Luo, Wei Ju, Zhiping Xiao, Ming Zhang

Test-time adaptation aims to adapt a well-trained model using test data only, without accessing training data. It is a crucial topic in machine learning, enabling a wide range of applications in the real world, especially when it comes to data privacy. While existing works on test-time adaptation primarily focus on Euclidean data, research on non-Euclidean graph data remains scarce. Prevalent graph neural network methods could encounter serious performance degradation in the face of test-time domain shifts. In this work, we propose a novel method named Adaptive Subgraph-based Selection and Regularized Prototype Supervision (ASSESS) for reliable test-time adaptation on graphs. Specifically, to achieve flexible selection of reliable test graphs, ASSESS adopts an adaptive selection strategy based on fine-grained individual-level subgraph mutual information. Moreover, to utilize the information from both training and test graphs, ASSESS constructs semantic prototypes from the well-trained model as prior knowledge from the unknown training graphs and optimizes the posterior given the unlabeled test graphs. We also provide a theoretical analysis of the proposed algorithm. Extensive experiments verify the effectiveness of ASSESS against various baselines.

Social Aspects · Accountability, Transparency, and Interpretability

Matthew Chen, Josh Engels, Max Tegmark

Sparse autoencoders (SAEs) aim to decompose language model representations into a sparse set of linear latent vectors. Recent works have improved SAEs using language model gradients, but these techniques require many expensive backward passes during training and still cause a significant increase in cross entropy loss when SAE reconstructions are inserted into the model. In this work, we improve on these limitations by taking a fundamentally different approach: we use low-rank adaptation (LoRA) to finetune the *language model itself* around a previously trained SAE. We analyze our method across SAE sparsity, SAE width, language model size, LoRA rank, and model layer on the Gemma Scope family of SAEs. In these settings, our method reduces the cross entropy loss gap by 30% - 55% when SAEs are inserted during the forward pass. We also find that compared to end-to-end (e2e) SAEs, our approach achieves the same downstream cross entropy loss 3$\times$ to 20$\times$ faster on Gemma-2-2B and 2$\times$ to 10$\times$ faster on Llama-3.2-1B. We further show that our technique improves downstream metrics and can adapt multiple SAEs at once. Our results demonstrate that improving model interpretability is not limited to post-hoc SAE training; Pareto improvements can also be achieved by directly optimizing the model itself.

Theory · Game Theory

Adrian Müller, Jon Schneider, EFSTRATIOS PANTELEIMON SKOULAKIS, Luca Viano, Volkan Cevher

In this paper, we investigate the existence of online learning algorithms with bandit feedback that simultaneously guarantee $O(1)$ regret compared to a given comparator strategy, and $\tilde{O}(\sqrt{T})$ regret compared to any fixed strategy, where $T$ is the number of rounds. We provide the first affirmative answer to this question whenever the comparator strategy supports every action. In the context of zero-sum games with min-max value zero, both in normal- and extensive form, we show that our results allow us to guarantee to risk at most $O(1)$ loss while being able to gain $\Omega(T)$ from exploitable opponents, thereby combining the benefits of both no-regret algorithms and minimax play.

Probabilistic Methods · Monte Carlo and Sampling Methods

Andrea Bertazzi, Tim Johnston, Gareth Roberts, Alain Oliviero Durmus

This paper aims to provide differential privacy (DP) guarantees for Markov chain Monte Carlo (MCMC) algorithms. In a first part, we establish DP guarantees on samples output by MCMC algorithms as well as Monte Carlo estimators associated with these methods under assumptions on the convergence properties of the underlying Markov chain. In particular, our results highlight the critical condition of ensuring the target distribution is differentially private itself. In a second part, we specialise our analysis to the unadjusted Langevin algorithm and stochastic gradient Langevin dynamics and establish guarantees on their (Rényi) DP. To this end, we develop a novel methodology based on Girsanov's theorem combined with a perturbation trick to obtain bounds for an unbounded domain and in a non-convex setting. We establish: (i) uniform in $n$ privacy guarantees when the state of the chain after $n$ iterations is released, (ii) bounds on the privacy of the entire chain trajectory. These findings provide concrete guidelines for privacy-preserving MCMC.

General Machine Learning · Representation Learning

Junyou Zhu, Langzhou He, Chao Gao, Dongpeng Hou, Zhen Su, Philip Yu, Juergen Kurths, Frank Hellmann

Diffusion probabilistic models (DPMs) have recently demonstrated impressive generative capabilities. There is emerging evidence that their sample reconstruction ability can yield meaningful representations for recognition tasks. In this paper, we demonstrate that the objectives underlying generation and representation learning are not perfectly aligned. Through a spectral analysis, we find that minimizing the mean squared error (MSE) between the original graph and its reconstructed counterpart does not necessarily optimize representations for downstream tasks. Instead, focusing on reconstructing a small subset of features, specifically those capturing global information, proves to be more effective for learning powerful representations. Motivated by these insights, we propose a novel framework, the Smooth Diffusion Model for Graphs (SDMG), which introduces a multi-scale smoothing loss and low-frequency information encoders to promote the recovery of global, low-frequency details, while suppressing irrelevant high-frequency noise. Extensive experiments validate the effectiveness of our method, suggesting a promising direction for advancing diffusion models in graph representation learning.

General Machine Learning

Ayman Chaouki, Jesse Read, Albert Bifet

Decision Tree (DT) Learning is a fundamental problem in Interpretable Machine Learning, yet it poses a formidable optimisation challenge. Practical algorithms have recently emerged, primarily leveraging Dynamic Programming and Branch \& Bound. However, most of these approaches rely on a Depth-First-Search strategy, which is inefficient when searching for DTs at high depths and requires the definition of a maximum depth hyperparameter. Best-First-Search was also employed by other methods to circumvent these issues. The downside of this strategy is its higher memory consumption, as such, it has to be designed in a fully efficient manner that takes full advantage of the problem's structure. We formulate the problem as an AND/OR graph search which we solve with a novel AO*-type algorithm called Branches. We prove both optimality and complexity guarantees for Branches and we show that it is more efficient than the state of the art theoretically and on a variety of experiments. Furthermore, Branches supports non-binary features unlike the other methods, we show that this property can further induce larger gains in computational efficiency.

Applications · Robotics

Yiheng Li, Cunxin Fan, Chongjian GE, Seth Zhao, Chenran Li, Chenfeng Xu, Huaxiu Yao, Masayoshi Tomizuka, Bolei Zhou, Chen Tang 等

Language models uncover unprecedented abilities in analyzing driving scenarios, owing to their limitless knowledge accumulated from text-based pre-training. Naturally, they should particularly excel in analyzing rule-based interactions, such as those triggered by traffic laws, which are well documented in texts. However, such interaction analysis remains underexplored due to the lack of dedicated language datasets that address it. Therefore, we propose Waymo Open Motion Dataset-Reasoning (WOMD-Reasoning), a comprehensive large-scale Q&As dataset built on WOMD focusing on describing and reasoning traffic rule-induced interactions in driving scenarios. WOMD-Reasoning also presents by far the largest multi-modal Q&A dataset, with 3 million Q&As on real-world driving scenarios, covering a wide range of driving topics from map descriptions and motion status descriptions to narratives and analyses of agents' interactions, behaviors, and intentions. To showcase the applications of WOMD-Reasoning, we design Motion-LLaVA, a motion-language model fine-tuned on WOMD-Reasoning. Quantitative and qualitative evaluations are performed on WOMD-Reasoning dataset as well as the outputs of Motion-LLaVA, supporting the data quality and wide applications of WOMD-Reasoning, in interaction predictions, traffic rule compliance plannings, etc. The dataset and its vision modal extension are available on https://waymo.com/open/download/. The codes & prompts to build it are available on https://github.com/yhli123/WOMD-Reasoning.

Deep Learning · Graph Neural Networks

Shuo Wang, Shunyang Huang, Jinghui Yuan, Zhixiang Shen, zhao kang

Fusing heterogeneous information remains a persistent challenge in modern data analysis. While significant progress has been made, existing approaches often fail to account for the inherent heterogeneity of object patterns across different semantic spaces. To address this limitation, we propose the **Cooperation of Experts (CoE)** framework, which encodes multi-typed information into unified heterogeneous multiplex networks. By transcending modality and connection differences, CoE provides a powerful and flexible model for capturing the intricate structures of real-world complex data. In our framework, dedicated encoders act as domain-specific experts, each specializing in learning distinct relational patterns in specific semantic spaces. To enhance robustness and extract complementary knowledge, these experts collaborate through a novel **large margin** mechanism supported by a tailored optimization strategy. Rigorous theoretical analyses guarantee the framework’s feasibility and stability, while extensive experiments across diverse benchmarks demonstrate its superior performance and broad applicability.

Deep Learning · Graph Neural Networks

Michael Sun, Orion Foo, Gang Liu, Wojciech Matusik, Jie Chen

Directed acyclic graphs (DAGs) are a class of graphs commonly used in practice, with examples that include electronic circuits, Bayesian networks, and neural architectures. While many effective encoders exist for DAGs, it remains challenging to decode them in a principled manner, because the nodes of a DAG can have many different topological orders. In this work, we propose a grammar-based approach to constructing a principled, compact and equivalent sequential representation of a DAG. Specifically, we view a graph as derivations over an unambiguous grammar, where the DAG corresponds to a unique sequence of production rules. Equivalently, the procedure to construct such a description can be viewed as a lossless compression of the data. Such a representation has many uses, including building a generative model for graph generation, learning a latent space for property prediction, and leveraging the sequence representational continuity for Bayesian Optimization over structured data.

Deep Learning · Attention Mechanisms

Awni Altabaa, John Lafferty

Relational reasoning is a central component of generally intelligent systems, enabling robust and data-efficient inductive generalization. Recent empirical evidence shows that many existing neural architectures, including Transformers, struggle with tasks requiring relational reasoning. In this work, we distinguish between two types of information: *sensory* information about the properties of individual objects, and *relational* information about the relationships between objects. While neural attention provides a powerful mechanism for controlling the flow of sensory information between objects, the Transformer lacks an explicit computational mechanism for routing and processing relational information. To address this limitation, we propose an architectural extension of the Transformer framework that we call the *Dual Attention Transformer (DAT)*, featuring two distinct attention mechanisms: sensory attention for directing the flow of sensory information, and a novel relational attention mechanism for directing the flow of relational information. We empirically evaluate *DAT* on a diverse set of tasks ranging from synthetic relational benchmarks to complex real-world tasks such as language modeling and visual processing. Our results demonstrate that integrating explicit relational computational mechanisms into the Transformer architecture leads to significant performance gains in terms of data efficiency and parameter efficiency.

Applications

Eshika Saxena, Alberto Alfarano, Emily Wenger, Kristin Lauter

Recent work showed that ML-based attacks on Learning with Errors (LWE), a hard problem used in post-quantum cryptography, outperform classical algebraic attacks in certain settings. Although promising, ML attacks struggle to scale to more complex LWE settings. Prior work connected this issue to the difficulty of training ML models to do modular arithmetic, a core feature of the LWE problem. To address this, we develop techniques that significantly boost the performance of ML models on modular arithmetic tasks—enabling the models to sum up to $N=128$ elements modulo $q \le 974269$. Our core innovation is the use of custom training data distributions and a carefully designed loss function that better represents the problem structure. We apply an initial proof of concept of our techniques to LWE specifically and find that they allow recovery of 2x harder secrets than prior work. Our techniques also help ML models learn other well-studied problems better, including copy, associative recall, and parity, motivating further study.

Theory

Joel Daniel Andersson, Lukas Retschmeier, Boel Nelson, Rasmus Pagh

Koufogiannis et al. (2016) showed a $\textit{gradual release}$ result for Laplace noise-based differentially private mechanisms: given an $\varepsilon$-DP release, a new release with privacy parameter $\varepsilon' > \varepsilon$ can be computed such that the combined privacy loss of both releases is at most $\varepsilon'$ and the distribution of the latter is the same as a single release with parameter $\varepsilon'$.They also showed gradual release techniques for Gaussian noise, later also explored by Whitehouse et al. (2022).In this paper, we consider a more general $\textit{multiple release}$ setting in which analysts hold private releases with different privacy parameters corresponding to different access/trust levels.These releases are determined one by one, with privacy parameters in arbitrary order.A multiple release is $\textit{lossless}$ if having access to a subset $S$ of the releases has the same privacy guarantee as the least private release in $S$, and each release has the same distribution as a single release with the same privacy parameter.Our main result is that lossless multiple release is possible for a large class of additive noise mechanisms.For the Gaussian mechanism we give a simple method for lossless multiple release with a short, self-contained analysis that does not require knowledge of the mathematics of Brownian motion.We also present lossless multiple release for the Laplace and Poisson mechanisms.Finally, we consider how to efficiently do gradual release of sparse histograms, and present a mechanism with running time independent of the number of dimensions.

Deep Learning · Graph Neural Networks

Masahiro Negishi, Thomas Gärtner, Pascal Welke

We investigate the distance function learned by message passing neural networks (MPNNs) in specific tasks, aiming to capture the _functional_ distance between prediction targets that MPNNs implicitly learn. This contrasts with previous work, which links MPNN distances on arbitrary tasks to _structural_ distances on graphs that ignore task-specific information. To address this gap, we distill the distance between MPNN embeddings into an interpretable graph distance. Our method uses optimal transport on the Weisfeiler Leman Labeling Tree (WILT), where the edge weights reveal subgraphs that strongly influence the distance between embeddings. This approach generalizes two well-known graph kernels and can be computed in linear time. Through extensive experiments, we demonstrate that MPNNs define the relative position of embeddings by focusing on a small set of subgraphs that are known to be functionally important in the domain.

General Machine Learning · Everything Else

Li Ding, Hao Zhang, Wenrui Dai, Chenglin Li, Weijia Lu, ZHIFEI YANG, xiaodong Zhang, Xiaofeng Ma, Junni Zou, Hongkai Xiong

Federated learning (FL) is greatly challenged by the communication bottleneck and computation limitation on clients. Existing methods based on quantization for FL cannot simultaneously reduce the uplink and downlink communication cost and mitigate the computation burden on clients. To address this problem, in this paper, we propose the first low-bit integerized federated learning (LBI-FL) framework that quantizes the weights, activations, and gradients to lower than INT8 precision to evidently reduce the communication and computational costs. Specifically, we achieve dynamical temporal bit-width allocation for weights, activations, and gradients along the training trajectory via reinforcement learning. An agent is trained to determine bit-width allocation by comprehensively considering the states like current bit-width, training stage, and quantization loss as the state. The agent efficiently trained on small-scale datasets can be well generalized to train varying network architectures on non-independent and identically distributed datasets. Furthermore, we demonstrated in theory that federated learning with gradient quantization achieves an equivalent convergence rate to FedAvg. The proposed LBI-FL can reduce the communication costs by 8 times compared to full-precision FL. Extensive experiments show that the proposed LBI-FL achieves a reduction of more than 50\% BitOPs per client on average for FL with less than 2\% accuracy loss compared to low-bit training with INT8 precision.

Applications · Computer Vision

Mike Ranzinger, Greg Heinrich, Pavlo Molchanov, Bryan Catanzaro, Andrew Tao

The feature maps of vision encoders are fundamental to myriad modern AI tasks, ranging from core perception algorithms (e.g. semantic segmentation, object detection, depth perception, etc.) to modern multimodal understanding in vision-language models (VLMs). Currently, in computer vision, the frontier of general purpose vision backbones is Vision Transformers (ViT), typically trained using contrastive loss (e.g. CLIP). A key problem with most off-the-shelf ViTs, particularly CLIP, is that these models are inflexibly low resolution. Most run at $224 \times 224$px, while the "high-resolution" versions are around $378-448$px, but still inflexible. We introduce a novel method to coherently and cheaply upsample the feature maps of low-resolution vision encoders while picking up on fine-grained details that would otherwise be lost due to resolution. We demonstrate the effectiveness of this approach on core perception tasks as well as within agglomerative model training using RADIO as a way of providing richer targets for distillation. Code available at https://github.com/NVlabs/FeatSharp

Deep Learning · Theory

Binghui Li, Yuanzhi Li

Similar to surprising performance in the standard deep learning, deep nets trained by adversarial training also generalize well for unseen clean data (natural data). However, despite adversarial training can achieve low robust training error, there exists a significant robust generalization gap. We call this phenomenon the Clean Generalization and Robust Overfitting (CGRO). In this work, we study the CGRO phenomenon in adversarial training from two views: representation complexity and training dynamics. Specifically, we consider a binary classification setting with $N$ separated training data points. First, we prove that, based on the assumption that we assume there is $\operatorname{poly}(D)$-size clean classifier (where $D$ is the data dimension), ReLU net with only $O(N D)$ extra parameters is able to leverages robust memorization to achieve the CGRO, while robust classifier still requires exponential representation complexity in worst case. Next, we focus on a structured-data case to analyze training dynamics, where we train a two-layer convolutional network with $O(N D)$ width against adversarial perturbation. We then show that a three-stage phase transition occurs during learning process and the network provably converges to robust memorization regime, which thereby results in the CGRO. Besides, we also empirically verify our theoretical analysis by experiments in real-image recognition datasets.

Social Aspects · Privacy

Xuankun Rong, Jianshu Zhang, Kun He, Mang Ye

Generative replay (GR) has been extensively validated in continual learning as a mechanism to synthesize data and replay past knowledge to mitigate forgetting. By leveraging synthetic rather than real data for the replay, GR has been adopted in some federated continual learning (FCL) approaches to ensure the privacy of client-side data. While existing GR-based FCL approaches have introduced improvements, none of their enhancements specifically take into account the unique characteristics of federated learning settings. Beyond privacy constraints, what other fundamental aspects of federated learning should be explored in the context of FCL?In this work, we explore the potential benefits that come from emphasizing the role of clients throughout the process.We begin by highlighting two key observations: (a) Client Expertise Superiority, where clients, rather than the server, act as domain experts, and (b) Client Forgetting Variance, where heterogeneous data distributions across clients lead to varying levels of forgetting.Building on these insights, we propose CAN (Clients As Navigators), highlighting the pivotal role of clients in both data synthesis and data replay. Extensive evaluations demonstrate that this client-centric approach achieves state-of-the-art performance. Notably, it requires a smaller buffer size, reducing storage overhead and enhancing computational efficiency.

Applications · Chemistry, Physics, and Earth Sciences

Jiao Huang, Qianli Xing, Jinglong Ji, Bo Yang

Graph neural networks have recently demonstrated remarkable performance in predicting material properties. Crystalline material data is manually encoded into graph representations.Existing methods incorporate different attributes into constructing representations to satisfy the constraints arising from symmetries of material structure.However, existing methods for obtaining graph representations are specific to certain constraints, which are ineffective when facing new constraints.In this work, we propose a code generation framework with multiple large language model agents to obtain representations named Rep-CodeGen with three iterative stages simulating an evolutionary algorithm. To the best of our knowledge, Rep-CodeGen is the first framework for automatically generating code to obtain representations that can be used when facing new constraints. Furthermore, a type of representation from generated codes by our framework satisfies six constraints, with codes satisfying three constraints as bases. Extensive experiments on two real-world material datasets show that a property prediction method based on such a graph representation achieves state-of-the-art performance in material property prediction tasks.

Deep Learning · Large Language Models

Roman Abramov, Felix Steinbauer, Gjergji Kasneci

Transformers have achieved great success in numerous NLP tasks but continue to exhibit notable gaps in multi-step factual reasoning, especially when real-world knowledge is sparse. Recent advances in grokking have demonstrated that neural networks can transition from memorizing to perfectly generalizing once they detect underlying logical patterns -- yet these studies have primarily used small, synthetic tasks. In this paper, for the first time, we extend grokking to real-world factual data and address the challenge of dataset sparsity by augmenting existing knowledge graphs with carefully designed synthetic data to raise the ratio $\phi_r$ of inferred facts to atomic facts above the threshold required for grokking. Surprisingly, we find that even factually incorrect synthetic data can strengthen emergent reasoning circuits rather than degrade accuracy, as it forces the model to rely on relational structure rather than memorization. When evaluated on multi-hop reasoning benchmarks, our approach achieves up to 95--100\% accuracy on 2WikiMultiHopQA -- substantially improving over strong baselines and matching or exceeding current state-of-the-art results. We further provide an in-depth analysis of how increasing $\phi_r$ drives the formation of generalizing circuits inside Transformers. Our findings suggest that grokking-based data augmentation can unlock implicit multi-hop reasoning capabilities, opening the door to more robust and interpretable factual reasoning in large-scale language models.

Social Aspects · Accountability, Transparency, and Interpretability

Bart Bussmann, Noa Nabeshima, Adam Karvonen, Neel Nanda

Sparse autoencoders (SAEs) have emerged as a powerful tool for interpreting neural networks by extracting the concepts represented in their activations. However, choosing the size of the SAE dictionary (i.e. number of learned concepts) creates a tension: as dictionary size increases to capture more relevant concepts, sparsity incentivizes features to be split or absorbed into more specific features, leaving high-level features missing or warped. We introduce Matryoshka SAEs, a novel variant that addresses these issues by simultaneously training multiple nested dictionaries of increasing size, forcing the smaller dictionaries to independently reconstruct the inputs without using the larger dictionaries. This organizes features hierarchically - the smaller dictionaries learn general concepts, while the larger dictionaries learn more specific concepts, without incentive to absorb the high-level features. We train Matryoshka SAEs on Gemma-2-2B and TinyStories and find superior performance on sparse probing and targeted concept erasure tasks, more disentangled concept representations, and reduced feature absorption. While there is a minor tradeoff with reconstruction performance, we believe Matryoshka SAEs are a superior alternative for practical tasks, as they enable training arbitrarily large SAEs while retaining interpretable features at different levels of abstraction.