Kenji Kawaguchi

Ravid Shwartz-Ziv, Randall Balestriero, Kenji Kawaguchi et al. · mit

Variance-Invariance-Covariance Regularization (VICReg) is a self-supervised learning (SSL) method that has shown promising results on a variety of tasks. However, the fundamental mechanisms underlying VICReg remain unexplored. In this paper, we present an information-theoretic perspective on the VICReg objective. We begin by deriving information-theoretic quantities for deterministic networks as an alternative to unrealistic stochastic network assumptions. We then relate the optimization of the VICReg objective to mutual information optimization, highlighting underlying assumptions and facilitating a constructive comparison with other SSL algorithms and derive a generalization bound for VICReg, revealing its inherent advantages for downstream tasks. Building on these results, we introduce a family of SSL methods derived from information-theoretic principles that outperform existing SSL techniques.

Zike Wu, Pan Zhou, Kenji Kawaguchi et al.

Diffusion models (DMs) have been adopted across diverse fields with its remarkable abilities in capturing intricate data distributions. In this paper, we propose a Fast Diffusion Model (FDM) to significantly speed up DMs from a stochastic optimization perspective for both faster training and sampling. We first find that the diffusion process of DMs accords with the stochastic optimization process of stochastic gradient descent (SGD) on a stochastic time-variant problem. Then, inspired by momentum SGD that uses both gradient and an extra momentum to achieve faster and more stable convergence than SGD, we integrate momentum into the diffusion process of DMs. This comes with a unique challenge of deriving the noise perturbation kernel from the momentum-based diffusion process. To this end, we frame the process as a Damped Oscillation system whose critically damped state -- the kernel solution -- avoids oscillation and yields a faster convergence speed of the diffusion process. Empirical results show that our FDM can be applied to several popular DM frameworks, e.g., VP, VE, and EDM, and reduces their training cost by about 50% with comparable image synthesis performance on CIFAR-10, FFHQ, and AFHQv2 datasets. Moreover, FDM decreases their sampling steps by about 3x to achieve similar performance under the same samplers. The code is available at https://github.com/sail-sg/FDM.

Frederik Träuble, Anirudh Goyal, Nasim Rahaman et al. · mila

Deep neural networks perform well on classification tasks where data streams are i.i.d. and labeled data is abundant. Challenges emerge with non-stationary training data streams such as continual learning. One powerful approach that has addressed this challenge involves pre-training of large encoders on volumes of readily available data, followed by task-specific tuning. Given a new task, however, updating the weights of these encoders is challenging as a large number of weights needs to be fine-tuned, and as a result, they forget information about the previous tasks. In the present work, we propose a model architecture to address this issue, building upon a discrete bottleneck containing pairs of separate and learnable key-value codes. Our paradigm will be to encode; process the representation via a discrete bottleneck; and decode. Here, the input is fed to the pre-trained encoder, the output of the encoder is used to select the nearest keys, and the corresponding values are fed to the decoder to solve the current task. The model can only fetch and re-use a sparse number of these key-value pairs during inference, enabling localized and context-dependent model updates. We theoretically investigate the ability of the discrete key-value bottleneck to minimize the effect of learning under distribution shifts and show that it reduces the complexity of the hypothesis class. We empirically verify the proposed method under challenging class-incremental learning scenarios and show that the proposed model - without any task boundaries - reduces catastrophic forgetting across a wide variety of pre-trained models, outperforming relevant baselines on this task.

Yingtian Zou, Vikas Verma, Sarthak Mittal et al. · cmu, deepmind

Mixup is a popular data augmentation technique for training deep neural networks where additional samples are generated by linearly interpolating pairs of inputs and their labels. This technique is known to improve the generalization performance in many learning paradigms and applications. In this work, we first analyze Mixup and show that it implicitly regularizes infinitely many directional derivatives of all orders. Based on this new insight, we propose an improved version of Mixup, theoretically justified to deliver better generalization performance than the vanilla Mixup. To demonstrate the effectiveness of the proposed method, we conduct experiments across various domains such as images, tabular data, speech, and graphs. Our results show that the proposed method improves Mixup across multiple datasets using a variety of architectures, for instance, exhibiting an improvement over Mixup by 0.8% in ImageNet top-1 accuracy.

Zhiyuan Liu, Yaorui Shi, An Zhang et al.

Masked graph modeling excels in the self-supervised representation learning of molecular graphs. Scrutinizing previous studies, we can reveal a common scheme consisting of three key components: (1) graph tokenizer, which breaks a molecular graph into smaller fragments (i.e., subgraphs) and converts them into tokens; (2) graph masking, which corrupts the graph with masks; (3) graph autoencoder, which first applies an encoder on the masked graph to generate the representations, and then employs a decoder on the representations to recover the tokens of the original graph. However, the previous MGM studies focus extensively on graph masking and encoder, while there is limited understanding of tokenizer and decoder. To bridge the gap, we first summarize popular molecule tokenizers at the granularity of node, edge, motif, and Graph Neural Networks (GNNs), and then examine their roles as the MGM's reconstruction targets. Further, we explore the potential of adopting an expressive decoder in MGM. Our results show that a subgraph-level tokenizer and a sufficiently expressive decoder with remask decoding have a large impact on the encoder's representation learning. Finally, we propose a novel MGM method SimSGT, featuring a Simple GNN-based Tokenizer (SGT) and an effective decoding strategy. We empirically validate that our method outperforms the existing molecule self-supervised learning methods. Our codes and checkpoints are available at https://github.com/syr-cn/SimSGT.

Aviv Shamsian, Aviv Navon, Neta Glazer et al. · mit, nvidia

Auxiliary learning is an effective method for enhancing the generalization capabilities of trained models, particularly when dealing with small datasets. However, this approach may present several difficulties: (i) optimizing multiple objectives can be more challenging, and (ii) how to balance the auxiliary tasks to best assist the main task is unclear. In this work, we propose a novel approach, named AuxiNash, for balancing tasks in auxiliary learning by formalizing the problem as generalized bargaining game with asymmetric task bargaining power. Furthermore, we describe an efficient procedure for learning the bargaining power of tasks based on their contribution to the performance of the main task and derive theoretical guarantees for its convergence. Finally, we evaluate AuxiNash on multiple multi-task benchmarks and find that it consistently outperforms competing methods.

Kenji Kawaguchi, Zhun Deng, Kyle Luh et al. · mit

This paper proves that robustness implies generalization via data-dependent generalization bounds. As a result, robustness and generalization are shown to be connected closely in a data-dependent manner. Our bounds improve previous bounds in two directions, to solve an open problem that has seen little development since 2010. The first is to reduce the dependence on the covering number. The second is to remove the dependence on the hypothesis space. We present several examples, including ones for lasso and deep learning, in which our bounds are provably preferable. The experiments on real-world data and theoretical models demonstrate near-exponential improvements in various situations. To achieve these improvements, we do not require additional assumptions on the unknown distribution; instead, we only incorporate an observable and computable property of the training samples. A key technical innovation is an improved concentration bound for multinomial random variables that is of independent interest beyond robustness and generalization.

Zheyuan Hu, Ameya D. Jagtap, George Em Karniadakis et al.

In this paper, we propose the augmented physics-informed neural network (APINN), which adopts soft and trainable domain decomposition and flexible parameter sharing to further improve the extended PINN (XPINN) as well as the vanilla PINN methods. In particular, a trainable gate network is employed to mimic the hard decomposition of XPINN, which can be flexibly fine-tuned for discovering a potentially better partition. It weight-averages several sub-nets as the output of APINN. APINN does not require complex interface conditions, and its sub-nets can take advantage of all training samples rather than just part of the training data in their subdomains. Lastly, each sub-net shares part of the common parameters to capture the similar components in each decomposed function. Furthermore, following the PINN generalization theory in Hu et al. [2021], we show that APINN can improve generalization by proper gate network initialization and general domain & function decomposition. Extensive experiments on different types of PDEs demonstrate how APINN improves the PINN and XPINN methods. Specifically, we present examples where XPINN performs similarly to or worse than PINN, so that APINN can significantly improve both. We also show cases where XPINN is already better than PINN, so APINN can still slightly improve XPINN. Furthermore, we visualize the optimized gating networks and their optimization trajectories, and connect them with their performance, which helps discover the possibly optimal decomposition. Interestingly, if initialized by different decomposition, the performances of corresponding APINNs can differ drastically. This, in turn, shows the potential to design an optimal domain decomposition for the differential equation problem under consideration.

Dianbo Liu, Moksh Jain, Bonaventure Dossou et al. · mila

Bayesian Inference offers principled tools to tackle many critical problems with modern neural networks such as poor calibration and generalization, and data inefficiency. However, scaling Bayesian inference to large architectures is challenging and requires restrictive approximations. Monte Carlo Dropout has been widely used as a relatively cheap way for approximate Inference and to estimate uncertainty with deep neural networks. Traditionally, the dropout mask is sampled independently from a fixed distribution. Recent works show that the dropout mask can be viewed as a latent variable, which can be inferred with variational inference. These methods face two important challenges: (a) the posterior distribution over masks can be highly multi-modal which can be difficult to approximate with standard variational inference and (b) it is not trivial to fully utilize sample-dependent information and correlation among dropout masks to improve posterior estimation. In this work, we propose GFlowOut to address these issues. GFlowOut leverages the recently proposed probabilistic framework of Generative Flow Networks (GFlowNets) to learn the posterior distribution over dropout masks. We empirically demonstrate that GFlowOut results in predictive distributions that generalize better to out-of-distribution data, and provide uncertainty estimates which lead to better performance in downstream tasks.

Riashat Islam, Hongyu Zang, Anirudh Goyal et al. · mila

Goal-conditioned reinforcement learning (RL) is a promising direction for training agents that are capable of solving multiple tasks and reach a diverse set of objectives. How to \textit{specify} and \textit{ground} these goals in such a way that we can both reliably reach goals during training as well as generalize to new goals during evaluation remains an open area of research. Defining goals in the space of noisy and high-dimensional sensory inputs poses a challenge for training goal-conditioned agents, or even for generalization to novel goals. We propose to address this by learning factorial representations of goals and processing the resulting representation via a discretization bottleneck, for coarser goal specification, through an approach we call DGRL. We show that applying a discretizing bottleneck can improve performance in goal-conditioned RL setups, by experimentally evaluating this method on tasks ranging from maze environments to complex robotic navigation and manipulation. Additionally, we prove a theorem lower-bounding the expected return on out-of-distribution goals, while still allowing for specifying goals with expressive combinatorial structure.

Samuel Lavoie, Christos Tsirigotis, Max Schwarzer et al. · mila

Simplicial Embeddings (SEM) are representations learned through self-supervised learning (SSL), wherein a representation is projected into $L$ simplices of $V$ dimensions each using a softmax operation. This procedure conditions the representation onto a constrained space during pretraining and imparts an inductive bias for group sparsity. For downstream classification, we formally prove that the SEM representation leads to better generalization than an unnormalized representation. Furthermore, we empirically demonstrate that SSL methods trained with SEMs have improved generalization on natural image datasets such as CIFAR-100 and ImageNet. Finally, when used in a downstream classification task, we show that SEM features exhibit emergent semantic coherence where small groups of learned features are distinctly predictive of semantically-relevant classes.

Zheyuan Hu, Zhouhao Yang, Yezhen Wang et al.

While physics-informed neural networks (PINNs) have been proven effective for low-dimensional partial differential equations (PDEs), the computational cost remains a hurdle in high-dimensional scenarios. This is particularly pronounced when computing high-order and high-dimensional derivatives in the physics-informed loss. Randomized Smoothing PINN (RS-PINN) introduces Gaussian noise for stochastic smoothing of the original neural net model, enabling Monte Carlo methods for derivative approximation, eliminating the need for costly auto-differentiation. Despite its computational efficiency in high dimensions, RS-PINN introduces biases in both loss and gradients, negatively impacting convergence, especially when coupled with stochastic gradient descent (SGD). We present a comprehensive analysis of biases in RS-PINN, attributing them to the nonlinearity of the Mean Squared Error (MSE) loss and the PDE nonlinearity. We propose tailored bias correction techniques based on the order of PDE nonlinearity. The unbiased RS-PINN allows for a detailed examination of its pros and cons compared to the biased version. Specifically, the biased version has a lower variance and runs faster than the unbiased version, but it is less accurate due to the bias. To optimize the bias-variance trade-off, we combine the two approaches in a hybrid method that balances the rapid convergence of the biased version with the high accuracy of the unbiased version. In addition, we present an enhanced implementation of RS-PINN. Extensive experiments on diverse high-dimensional PDEs, including Fokker-Planck, HJB, viscous Burgers', Allen-Cahn, and Sine-Gordon equations, illustrate the bias-variance trade-off and highlight the effectiveness of the hybrid RS-PINN. Empirical guidelines are provided for selecting biased, unbiased, or hybrid versions, depending on the dimensionality and nonlinearity of the specific PDE problem.

Tianbo Li, Min Lin, Zheyuan Hu et al.

Kohn-Sham Density Functional Theory (KS-DFT) has been traditionally solved by the Self-Consistent Field (SCF) method. Behind the SCF loop is the physics intuition of solving a system of non-interactive single-electron wave functions under an effective potential. In this work, we propose a deep learning approach to KS-DFT. First, in contrast to the conventional SCF loop, we propose to directly minimize the total energy by reparameterizing the orthogonal constraint as a feed-forward computation. We prove that such an approach has the same expressivity as the SCF method, yet reduces the computational complexity from O(N^4) to O(N^3). Second, the numerical integration which involves a summation over the quadrature grids can be amortized to the optimization steps. At each step, stochastic gradient descent (SGD) is performed with a sampled minibatch of the grids. Extensive experiments are carried out to demonstrate the advantage of our approach in terms of efficiency and stability. In addition, we show that our approach enables us to explore more complex neural-based wave functions.

Hannah Brown, Leon Lin, Kenji Kawaguchi et al.

We introduce a defense against adversarial attacks on LLMs utilizing self-evaluation. Our method requires no model fine-tuning, instead using pre-trained models to evaluate the inputs and outputs of a generator model, significantly reducing the cost of implementation in comparison to other, finetuning-based methods. Our method can significantly reduce the attack success rate of attacks on both open and closed-source LLMs, beyond the reductions demonstrated by Llama-Guard2 and commonly used content moderation APIs. We present an analysis of the effectiveness of our method, including attempts to attack the evaluator in various settings, demonstrating that it is also more resilient to attacks than existing methods. Code and data will be made available at https://github.com/Linlt-leon/self-eval.

Savya Khosla, Chew Kin Whye, Jordan T. Ash et al. · mila

Models that can actively seek out the best quality training data hold the promise of more accurate, adaptable, and efficient machine learning. Active learning techniques often tend to prefer examples that are the most difficult to classify. While this works well on homogeneous datasets, we find that it can lead to catastrophic failures when performed on multiple distributions with different degrees of label noise or heteroskedasticity. These active learning algorithms strongly prefer to draw from the distribution with more noise, even if their examples have no informative structure (such as solid color images with random labels). To this end, we demonstrate the catastrophic failure of these active learning algorithms on heteroskedastic distributions and propose a fine-tuning-based approach to mitigate these failures. Further, we propose a new algorithm that incorporates a model difference scoring function for each data point to filter out the noisy examples and sample clean examples that maximize accuracy, outperforming the existing active learning techniques on the heteroskedastic datasets. We hope these observations and techniques are immediately helpful to practitioners and can help to challenge common assumptions in the design of active learning algorithms.

Depeng Li, Tianqi Wang, Bingrong Xu et al.

Continual learning can incrementally absorb new concepts without interfering with previously learned knowledge. Motivated by the characteristics of neural networks, in which information is stored in weights on connections, we investigated how to design an Innately Forgetting-Free Network (IF2Net) for continual learning context. This study proposed a straightforward yet effective learning paradigm by ingeniously keeping the weights relative to each seen task untouched before and after learning a new task. We first presented the novel representation-level learning on task sequences with random weights. This technique refers to tweaking the drifted representations caused by randomization back to their separate task-optimal working states, but the involved weights are frozen and reused (opposite to well-known layer-wise updates of weights). Then, sequential decision-making without forgetting can be achieved by projecting the output weight updates into the parsimonious orthogonal space, making the adaptations not disturb old knowledge while maintaining model plasticity. IF2Net allows a single network to inherently learn unlimited mapping rules without telling task identities at test time by integrating the respective strengths of randomization and orthogonalization. We validated the effectiveness of our approach in the extensive theoretical analysis and empirical study.

Leon Lin, Hannah Brown, Kenji Kawaguchi et al.

When LLMs are deployed in sensitive, human-facing settings, it is crucial that they do not output unsafe, biased, or privacy-violating outputs. For this reason, models are both trained and instructed to refuse to answer unsafe prompts such as "Tell me how to build a bomb." We find that, despite these safeguards, it is possible to break model defenses simply by appending a space to the end of a model's input. In a study of eight open-source models, we demonstrate that this acts as a strong enough attack to cause the majority of models to generate harmful outputs with very high success rates. We examine the causes of this behavior, finding that the contexts in which single spaces occur in tokenized training data encourage models to generate lists when prompted, overriding training signals to refuse to answer unsafe requests. Our findings underscore the fragile state of current model alignment and promote the importance of developing more robust alignment methods. Code and data will be available at https://github.com/hannah-aught/space_attack.

Juncheng Liu, Bryan Hooi, Kenji Kawaguchi et al.

Recently, implicit graph neural networks (GNNs) have been proposed to capture long-range dependencies in underlying graphs. In this paper, we introduce and justify two weaknesses of implicit GNNs: the constrained expressiveness due to their limited effective range for capturing long-range dependencies, and their lack of ability to capture multiscale information on graphs at multiple resolutions. To show the limited effective range of previous implicit GNNs, We first provide a theoretical analysis and point out the intrinsic relationship between the effective range and the convergence of iterative equations used in these models. To mitigate the mentioned weaknesses, we propose a multiscale graph neural network with implicit layers (MGNNI) which is able to model multiscale structures on graphs and has an expanded effective range for capturing long-range dependencies. We conduct comprehensive experiments for both node classification and graph classification to show that MGNNI outperforms representative baselines and has a better ability for multiscale modeling and capturing of long-range dependencies.

Seanie Lee, Minki Kang, Juho Lee et al.

Pre-training a large transformer model on a massive amount of unlabeled data and fine-tuning it on labeled datasets for diverse downstream tasks has proven to be a successful strategy, for a variety of vision and natural language processing tasks. However, direct fine-tuning of the pre-trained model may be suboptimal if there exist large discrepancies across data domains for pre-training and fine-tuning. To tackle this issue, several previous studies have proposed further pre-training strategies, where we continue to pre-train the model on the target unlabeled dataset before fine-tuning. However, all of them solely focus on language models and we empirically find that a Vision Transformer is vulnerable to overfitting as we continue to pretrain the model on target unlabeled data. In order to tackle this limitation, we propose self-distillation as a regularization for a further pre-training stage. Specifically, we first further pre-train the initial pre-trained model on the target unlabeled data and then consider it as a teacher for self-distillation. Then we take the same initial pre-trained model as a student and enforce its hidden representations to be close to those of the teacher while optimizing the student with a masked auto-encoding objective. We empirically validate the efficacy of self-distillation on a variety of benchmark datasets for image and text classification tasks. Experimentally, we show that our proposed method outperforms all the relevant baselines. Theoretically, we analyze the proposed method with a simplified model to understand how self-distillation for further pre-training can potentially help improve the performance of the downstream tasks.

Depeng Li, Tianqi Wang, Junwei Chen et al.

Multi-view learning (MVL) has gained great success in integrating information from multiple perspectives of a dataset to improve downstream task performance. To make MVL methods more practical in an open-ended environment, this paper investigates a novel paradigm called multi-view class incremental learning (MVCIL), where a single model incrementally classifies new classes from a continual stream of views, requiring no access to earlier views of data. However, MVCIL is challenged by the catastrophic forgetting of old information and the interference with learning new concepts. To address this, we first develop a randomization-based representation learning technique serving for feature extraction to guarantee their separate view-optimal working states, during which multiple views belonging to a class are presented sequentially; Then, we integrate them one by one in the orthogonality fusion subspace spanned by the extracted features; Finally, we introduce selective weight consolidation for learning-without-forgetting decision-making while encountering new classes. Extensive experiments on synthetic and real-world datasets validate the effectiveness of our approach.

Xiang Li, Qianli Shen, Kenji Kawaguchi

The booming use of text-to-image generative models has raised concerns about their high risk of producing copyright-infringing content. While probabilistic copyright protection methods provide a probabilistic guarantee against such infringement, in this paper, we introduce Virtually Assured Amplification Attack (VA3), a novel online attack framework that exposes the vulnerabilities of these protection mechanisms. The proposed framework significantly amplifies the probability of generating infringing content on the sustained interactions with generative models and a non-trivial lower-bound on the success probability of each engagement. Our theoretical and experimental results demonstrate the effectiveness of our approach under various scenarios. These findings highlight the potential risk of implementing probabilistic copyright protection in practical applications of text-to-image generative models. Code is available at https://github.com/South7X/VA3.

Seanie Lee, Bruno Andreis, Kenji Kawaguchi et al.

Meta-learning approaches enable machine learning systems to adapt to new tasks given few examples by leveraging knowledge from related tasks. However, a large number of meta-training tasks are still required for generalization to unseen tasks during meta-testing, which introduces a critical bottleneck for real-world problems that come with only few tasks, due to various reasons including the difficulty and cost of constructing tasks. Recently, several task augmentation methods have been proposed to tackle this issue using domain-specific knowledge to design augmentation techniques to densify the meta-training task distribution. However, such reliance on domain-specific knowledge renders these methods inapplicable to other domains. While Manifold Mixup based task augmentation methods are domain-agnostic, we empirically find them ineffective on non-image domains. To tackle these limitations, we propose a novel domain-agnostic task augmentation method, Meta-Interpolation, which utilizes expressive neural set functions to densify the meta-training task distribution using bilevel optimization. We empirically validate the efficacy of Meta-Interpolation on eight datasets spanning across various domains such as image classification, molecule property prediction, text classification and speech recognition. Experimentally, we show that Meta-Interpolation consistently outperforms all the relevant baselines. Theoretically, we prove that task interpolation with the set function regularizes the meta-learner to improve generalization.

Yuxi Xie, Anirudh Goyal, Wenyue Zheng et al. · mila

We introduce an approach aimed at enhancing the reasoning capabilities of Large Language Models (LLMs) through an iterative preference learning process inspired by the successful strategy employed by AlphaZero. Our work leverages Monte Carlo Tree Search (MCTS) to iteratively collect preference data, utilizing its look-ahead ability to break down instance-level rewards into more granular step-level signals. To enhance consistency in intermediate steps, we combine outcome validation and stepwise self-evaluation, continually updating the quality assessment of newly generated data. The proposed algorithm employs Direct Preference Optimization (DPO) to update the LLM policy using this newly generated step-level preference data. Theoretical analysis reveals the importance of using on-policy sampled data for successful self-improving. Extensive evaluations on various arithmetic and commonsense reasoning tasks demonstrate remarkable performance improvements over existing models. For instance, our approach outperforms the Mistral-7B Supervised Fine-Tuning (SFT) baseline on GSM8K, MATH, and ARC-C, with substantial increases in accuracy to $81.8\%$ (+$5.9\%$), $34.7\%$ (+$5.8\%$), and $76.4\%$ (+$15.8\%$), respectively. Additionally, our research delves into the training and inference compute tradeoff, providing insights into how our method effectively maximizes performance gains. Our code is publicly available at https://github.com/YuxiXie/MCTS-DPO.

Zhouhao Yang, Yezhen Wang, Kenji Kawaguchi et al.

Heavy-tailed data arise in many domains where rare events carry disproportionate importance, such as imbalanced image datasets, financial returns, and weather extremes. Standard diffusion and flow-matching models typically begin from Gaussian noise or Gaussian source distributions, which yield tractable training targets but provide a poor inductive match for heavy-tailed data. We propose Heavy-Tailed Flow Matching via Random Clocks (HTFM), a framework that portrays heavy-tailed sources as mixtures of clock-conditioned Gaussian sources. Conditioning on a given clock path, the source distribution and flow are Gaussian; marginalizing over the clock gives a Gaussian scale mixture covering Gaussian, $α$-stable, and Student-t families. To make the clock-conditioned vector field practical, we encode the path-valued clock using truncated logsignature features, allowing the velocity field to adapt to the realized conditional space with negligible overhead. Empirically, on 2D imbalanced $α$-stable mixtures, CIFAR10-LT, and HRRR weather fields, HTFM improves mode coverage, sample quality, and tail-statistic recovery over Gaussian flow matching and competitive heavy-tailed baselines, while retaining the low-NFE sampling advantage of flow matching. Moreover, the random-clock formulation further provides a practical tail-control interface: by varying only the clock law or tail parameter, the same architecture can calibrate the ``heaviness'' of generated tails across different distribution families.

Dong Bok Lee, Seanie Lee, Joonho Ko et al.

Dataset distillation methods have achieved remarkable success in distilling a large dataset into a small set of representative samples. However, they are not designed to produce a distilled dataset that can be effectively used for facilitating self-supervised pre-training. To this end, we propose a novel problem of distilling an unlabeled dataset into a set of small synthetic samples for efficient self-supervised learning (SSL). We first prove that a gradient of synthetic samples with respect to a SSL objective in naive bilevel optimization is \textit{biased} due to the randomness originating from data augmentations or masking. To address this issue, we propose to minimize the mean squared error (MSE) between a model's representations of the synthetic examples and their corresponding learnable target feature representations for the inner objective, which does not introduce any randomness. Our primary motivation is that the model obtained by the proposed inner optimization can mimic the \textit{self-supervised target model}. To achieve this, we also introduce the MSE between representations of the inner model and the self-supervised target model on the original full dataset for outer optimization. Lastly, assuming that a feature extractor is fixed, we only optimize a linear head on top of the feature extractor, which allows us to reduce the computational cost and obtain a closed-form solution of the head with kernel ridge regression. We empirically validate the effectiveness of our method on various applications involving transfer learning.

Yang Zhang, Yanfei Dong, Kenji Kawaguchi

Large language models (LLMs) have gained increasing attention due to their prominent ability to understand and process texts. Nevertheless, LLMs largely remain opaque. The lack of understanding of LLMs has obstructed the deployment in safety-critical scenarios and hindered the development of better models. In this study, we advance the understanding of LLM by investigating the significance of individual layers in LLMs. We propose an efficient sampling method to faithfully evaluate the importance of layers using Shapley values, a widely used explanation framework in feature attribution and data valuation. In addition, we conduct layer ablation experiments to assess the performance degradation resulting from the exclusion of specific layers. Our findings reveal the existence of cornerstone layers, wherein certain early layers can exhibit a dominant contribution over others. Removing one cornerstone layer leads to a drastic collapse of the model performance, often reducing it to random guessing. Conversely, removing non-cornerstone layers results in only marginal performance changes. This study identifies cornerstone layers in LLMs and underscores their critical role for future research.

Do Xuan Long, Kenji Kawaguchi, Min-Yen Kan et al.

Reasoning and predicting human opinions with large language models (LLMs) is essential yet challenging. Current methods employ role-playing with personae but face two major issues: LLMs are sensitive to even a single irrelevant persona, skewing predictions by up to 30%, and LLMs fail to reason strategically over personae. We propose Chain-of-Opinion (COO), a simple four-step solution modeling which and how to reason with personae, inspired by the Value--Belief--Norm (VBN) theory. COO differentiates between explicit personae (demographics and ideology) and implicit personae (historical opinions), involves: (1) filtering irrelevant attributes from explicit personae, (2) ranking implicit personae into a preferential list for selecting top-k, (3) applying novel VBN reasoning to extract user environmental and personal value, belief, and norm variables for accurate and reliable predictions, and (4) iterating VBN reasoning with progressively larger lists of implicit personae to handle potential persona insufficiency. COO efficiently achieves new state-of-the-art opinion prediction via prompting with only 5 inference calls, improving prior techniques by up to 4%. Notably, fine-tuning LMs with COO data results in significantly better opinion-aligned models, by up to 23%.

Yang Zhang, Yawei Li, Hannah Brown et al.

Feature attribution explains neural network outputs by identifying relevant input features. The attribution has to be faithful, meaning that the attributed features must mirror the input features that influence the output. One recent trend to test faithfulness is to fit a model on designed data with known relevant features and then compare attributions with ground truth input features.This idea assumes that the model learns to use all and only these designed features, for which there is no guarantee. In this paper, we solve this issue by designing the network and manually setting its weights, along with designing data. The setup, AttributionLab, serves as a sanity check for faithfulness: If an attribution method is not faithful in a controlled environment, it can be unreliable in the wild. The environment is also a laboratory for controlled experiments by which we can analyze attribution methods and suggest improvements.

Yang Zhang, Teoh Tze Tzun, Lim Wei Hern et al.

Diffusion models excel in many generative modeling tasks, notably in creating images from text prompts, a task referred to as text-to-image (T2I) generation. Despite the ability to generate high-quality images, these models often replicate elements from their training data, leading to increasing copyright concerns in real applications in recent years. In response to this raising concern about copyright infringement, recent studies have studied the copyright behavior of diffusion models when using direct, copyrighted prompts. Our research extends this by examining subtler forms of infringement, where even indirect prompts can trigger copyright issues. Specifically, we introduce a data generation pipeline to systematically produce data for studying copyright in diffusion models. Our pipeline enables us to investigate copyright infringement in a more practical setting, involving replicating visual features rather than entire works using seemingly irrelevant prompts for T2I generation. We generate data using our proposed pipeline to test various diffusion models, including the latest Stable Diffusion XL. Our findings reveal a widespread tendency that these models tend to produce copyright-infringing content, highlighting a significant challenge in this field.

Yawei Li, Yang Zhang, Kenji Kawaguchi et al.

Feature attribution methods attempt to explain neural network predictions by identifying relevant features. However, establishing a cohesive framework for assessing feature attribution remains a challenge. There are several views through which we can evaluate attributions. One principal lens is to observe the effect of perturbing attributed features on the model's behavior (i.e., faithfulness). While providing useful insights, existing faithfulness evaluations suffer from shortcomings that we reveal in this paper. In this work, we propose two new perspectives within the faithfulness paradigm that reveal intuitive properties: soundness and completeness. Soundness assesses the degree to which attributed features are truly predictive features, while completeness examines how well the resulting attribution reveals all the predictive features. The two perspectives are based on a firm mathematical foundation and provide quantitative metrics that are computable through efficient algorithms. We apply these metrics to mainstream attribution methods, offering a novel lens through which to analyze and compare feature attribution methods.

Zhiyuan Liu, An Zhang, Hao Fei et al.

Language Models (LMs) excel in understanding textual descriptions of proteins, as evident in biomedical question-answering tasks. However, their capability falters with raw protein data, such as amino acid sequences, due to a deficit in pretraining on such data. Conversely, Protein Language Models (PLMs) can understand and convert protein data into high-quality representations, but struggle to process texts. To address their limitations, we introduce ProtT3, a framework for Protein-to-Text Generation for Text-based Protein Understanding. ProtT3 empowers an LM to understand protein sequences of amino acids by incorporating a PLM as its protein understanding module, enabling effective protein-to-text generation. This collaboration between PLM and LM is facilitated by a cross-modal projector (i.e., Q-Former) that bridges the modality gap between the PLM's representation space and the LM's input space. Unlike previous studies focusing on protein property prediction and protein-text retrieval, we delve into the largely unexplored field of protein-to-text generation. To facilitate comprehensive benchmarks and promote future research, we establish quantitative evaluations for protein-text modeling tasks, including protein captioning, protein question-answering, and protein-text retrieval. Our experiments show that ProtT3 substantially surpasses current baselines, with ablation studies further highlighting the efficacy of its core components. Our code is available at https://github.com/acharkq/ProtT3.

Zhiyuan Liu, Yaorui Shi, An Zhang et al.

Molecule-text modeling, which aims to facilitate molecule-relevant tasks with a textual interface and textual knowledge, is an emerging research direction. Beyond single molecules, studying reaction-text modeling holds promise for helping the synthesis of new materials and drugs. However, previous works mostly neglect reaction-text modeling: they primarily focus on modeling individual molecule-text pairs or learning chemical reactions without texts in context. Additionally, one key task of reaction-text modeling -- experimental procedure prediction -- is less explored due to the absence of an open-source dataset. The task is to predict step-by-step actions of conducting chemical experiments and is crucial to automating chemical synthesis. To resolve the challenges above, we propose a new pretraining method, ReactXT, for reaction-text modeling, and a new dataset, OpenExp, for experimental procedure prediction. Specifically, ReactXT features three types of input contexts to incrementally pretrain LMs. Each of the three input contexts corresponds to a pretraining task to improve the text-based understanding of either reactions or single molecules. ReactXT demonstrates consistent improvements in experimental procedure prediction and molecule captioning and offers competitive results in retrosynthesis. Our code is available at https://github.com/syr-cn/ReactXT.

Yang Zhang, Teoh Tze Tzun, Lim Wei Hern et al.

Recent advancements in diffusion models have notably improved the perceptual quality of generated images in text-to-image synthesis tasks. However, diffusion models often struggle to produce images that accurately reflect the intended semantics of the associated text prompts. We examine cross-attention layers in diffusion models and observe a propensity for these layers to disproportionately focus on certain tokens during the generation process, thereby undermining semantic fidelity. To address the issue of dominant attention, we introduce attention regulation, a computation-efficient on-the-fly optimization approach at inference time to align attention maps with the input text prompt. Notably, our method requires no additional training or fine-tuning and serves as a plug-in module on a model. Hence, the generation capacity of the original model is fully preserved. We compare our approach with alternative approaches across various datasets, evaluation metrics, and diffusion models. Experiment results show that our method consistently outperforms other baselines, yielding images that more faithfully reflect the desired concepts with reduced computation overhead. Code is available at https://github.com/YaNgZhAnG-V5/attention_regulation.

Zhiyuan Liu, Yanchen Luo, Han Huang et al.

3D molecule generation is crucial for drug discovery and material design. While prior efforts focus on 3D diffusion models for their benefits in modeling continuous 3D conformers, they overlook the advantages of 1D SELFIES-based Language Models (LMs), which can generate 100% valid molecules and leverage the billion-scale 1D molecule datasets. To combine these advantages for 3D molecule generation, we propose a foundation model -- NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation. NExT-Mol uses an extensively pretrained molecule LM for 1D molecule generation, and subsequently predicts the generated molecule's 3D conformers with a 3D diffusion model. We enhance NExT-Mol's performance by scaling up the LM's model size, refining the diffusion neural architecture, and applying 1D to 3D transfer learning. Notably, our 1D molecule LM significantly outperforms baselines in distributional similarity while ensuring validity, and our 3D diffusion model achieves leading performances in conformer prediction. Given these improvements in 1D and 3D modeling, NExT-Mol achieves a 26% relative improvement in 3D FCD for de novo 3D generation on GEOM-DRUGS, and a 13% average relative gain for conditional 3D generation on QM9-2014. Our codes and pretrained checkpoints are available at https://github.com/acharkq/NExT-Mol.

Qianli Shen, Wai Hoh Tang, Zhun Deng et al.

Standard approaches for uncertainty quantification in deep learning and physics-informed learning have persistent limitations. Indicatively, strong assumptions regarding the data likelihood are required, the performance highly depends on the selection of priors, and the posterior can be sampled only approximately, which leads to poor approximations because of the associated computational cost. This paper introduces and studies confidence interval (CI) estimation for deterministic partial differential equations as a novel problem. That is, to propagate confidence, in the form of CIs, from data locations to the entire domain with probabilistic guarantees. We propose a method, termed Physics-Informed Confidence Propagation (PICProp), based on bi-level optimization to compute a valid CI without making heavy assumptions. We provide a theorem regarding the validity of our method, and computational experiments, where the focus is on physics-informed learning.

Esther Gan, Yiran Zhao, Liying Cheng et al.

Large Language Models (LLMs) have demonstrated impressive capabilities in reasoning using Chain-of-Thought (CoT) prompting. However, CoT can be biased by users' instruction. In this work, we study the reasoning robustness of LLMs to typographical errors, which can naturally occur in users' queries. We design an Adversarial Typo Attack ($\texttt{ATA}$) algorithm that iteratively samples typos for words that are important to the query and selects the edit that is most likely to succeed in attacking. It shows that LLMs are sensitive to minimal adversarial typographical changes. Notably, with 1 character edit, Mistral-7B-Instruct's accuracy drops from 43.7% to 38.6% on GSM8K, while with 8 character edits the performance further drops to 19.2%. To extend our evaluation to larger and closed-source LLMs, we develop the $\texttt{R$^2$ATA}$ benchmark, which assesses models' $\underline{R}$easoning $\underline{R}$obustness to $\underline{\texttt{ATA}}$. It includes adversarial typographical questions derived from three widely used reasoning datasets-GSM8K, BBH, and MMLU-by applying $\texttt{ATA}$ to open-source LLMs. $\texttt{R$^2$ATA}$ demonstrates remarkable transferability and causes notable performance drops across multiple super large and closed-source LLMs.

Haonan Wang, Qian Liu, Chao Du et al.

Extending context window sizes allows large language models (LLMs) to process longer sequences and handle more complex tasks. Rotary Positional Embedding (RoPE) has become the de facto standard due to its relative positional encoding properties that benefit long-context training. However, we observe that using RoPE with BFloat16 format results in numerical issues, causing it to deviate from its intended relative positional encoding, especially in long-context scenarios. This issue arises from BFloat16's limited precision and accumulates as context length increases, with the first token contributing significantly to this problem. To address this, we develop AnchorAttention, a plug-and-play attention method that alleviates numerical issues caused by BFloat16, improves long-context capabilities, and speeds up training. AnchorAttention reduces unnecessary attention computations, maintains semantic coherence, and boosts computational efficiency by treating the first token as a shared anchor with a consistent position ID, making it visible to all documents within the training context. Experiments on three types of LLMs demonstrate that AnchorAttention significantly improves long-context performance and reduces training time by over 50\% compared to standard full attention mechanisms, while preserving the original LLM's capabilities on general tasks. Our code is available at https://github.com/haonan3/AnchorContext.

Md Rifat Arefin, Yan Zhang, Aristide Baratin et al.

Models prone to spurious correlations in training data often produce brittle predictions and introduce unintended biases. Addressing this challenge typically involves methods relying on prior knowledge and group annotation to remove spurious correlations, which may not be readily available in many applications. In this paper, we establish a novel connection between unsupervised object-centric learning and mitigation of spurious correlations. Instead of directly inferring subgroups with varying correlations with labels, our approach focuses on discovering concepts: discrete ideas that are shared across input samples. Leveraging existing object-centric representation learning, we introduce CoBalT: a concept balancing technique that effectively mitigates spurious correlations without requiring human labeling of subgroups. Evaluation across the benchmark datasets for sub-population shifts demonstrate superior or competitive performance compared state-of-the-art baselines, without the need for group annotation. Code is available at https://github.com/rarefin/CoBalT.

Shuchen Xue, Tianyu Xie, Tianyang Hu et al. · pku

Large language models (LLMs) predominantly use autoregressive (AR) approaches, but masked diffusion models (MDMs) are emerging as viable alternatives. A key challenge in comparing AR and MDM paradigms is their typical architectural difference: AR models are often decoder-only, while MDMs have largely been encoder-only. This practice of changing both the modeling paradigm and architecture simultaneously makes direct comparisons unfair, as it's hard to distinguish whether observed differences stem from the paradigm itself or the architectural shift. This research evaluates MDMs within a decoder-only framework to: (1) equitably compare MDM (as Any-Order AR, or AO-AR) and standard AR paradigms. Our investigation suggests that the standard AO-AR objective, which averages over all token permutations, may benefit from refinement, as many permutations appear less informative compared to the language's inherent left-to-right structure. (2) Investigate architectural influences (decoder-only vs. encoder-only) within MDMs. We demonstrate that while encoder-only MDMs model a simpler conditional probability space, decoder-only MDMs can achieve dramatic generation speedups ($\sim25\times$) and comparable perplexity with temperature annealing despite modeling a vastly larger space, highlighting key trade-offs. This work thus decouples core paradigm differences from architectural influences, offering insights for future model design. Code is available at https://github.com/scxue/AO-GPT-MDM.

Yanchen Luo, Zhiyuan Liu, Yi Zhao et al.

3D molecule generation is crucial for drug discovery and material science, requiring models to process complex multi-modalities, including atom types, chemical bonds, and 3D coordinates. A key challenge is integrating these modalities of different shapes while maintaining SE(3) equivariance for 3D coordinates. To achieve this, existing approaches typically maintain separate latent spaces for invariant and equivariant modalities, reducing efficiency in both training and sampling. In this work, we propose \textbf{U}nified Variational \textbf{A}uto-\textbf{E}ncoder for \textbf{3D} Molecular Latent Diffusion Modeling (\textbf{UAE-3D}), a multi-modal VAE that compresses 3D molecules into latent sequences from a unified latent space, while maintaining near-zero reconstruction error. This unified latent space eliminates the complexities of handling multi-modality and equivariance when performing latent diffusion modeling. We demonstrate this by employing the Diffusion Transformer--a general-purpose diffusion model without any molecular inductive bias--for latent generation. Extensive experiments on GEOM-Drugs and QM9 datasets demonstrate that our method significantly establishes new benchmarks in both \textit{de novo} and conditional 3D molecule generation, achieving leading efficiency and quality. On GEOM-Drugs, it reduces FCD by 72.6\% over the previous best result, while achieving over 70\% relative average improvements in geometric fidelity. Our code is released at https://github.com/lyc0930/UAE-3D/.

Er Jin, Yang Zhang, Yongli Mou et al.

Recent advances in generative models have demonstrated an exceptional ability to produce highly realistic images. However, previous studies show that generated images often resemble the training data, and this problem becomes more severe as the model size increases. Memorizing training data can lead to legal challenges, including copyright infringement, violations of portrait rights, and trademark violations. Existing approaches to mitigating memorization mainly focus on manipulating the denoising sampling process to steer image embeddings away from the memorized embedding space or employ unlearning methods that require training on datasets containing specific sets of memorized concepts. However, existing methods often incur substantial computational overhead during sampling, or focus narrowly on removing one or more groups of target concepts, imposing a significant limitation on their scalability. To understand and mitigate these problems, our work, UniForget, offers a new perspective on understanding the root cause of memorization. Our work demonstrates that specific parts of the model are responsible for copyrighted content generation. By applying model pruning, we can effectively suppress the probability of generating copyrighted content without targeting specific concepts while preserving the general generative capabilities of the model. Additionally, we show that our approach is both orthogonal and complementary to existing unlearning methods, thereby highlighting its potential to improve current unlearning and de-memorization techniques.

Xianquan Yan, Hakan Akgün, Kenji Kawaguchi et al.

Existing graph benchmarks assume non-spatial, simple edges, collapsing physically distinct paths into a single link. We introduce HSG-12M, the first large-scale dataset of $\textbf{spatial multigraphs}-$graphs embedded in a metric space where multiple geometrically distinct trajectories between two nodes are retained as separate edges. HSG-12M contains 11.6 million static and 5.1 million dynamic $\textit{Hamiltonian spectral graphs}$ across 1401 characteristic-polynomial classes, derived from 177 TB of spectral potential data. Each graph encodes the full geometry of a 1-D crystal's energy spectrum on the complex plane, producing diverse, physics-grounded topologies that transcend conventional node-coordinate datasets. To enable future extensions, we release $\texttt{Poly2Graph}$: a high-performance, open-source pipeline that maps arbitrary 1-D crystal Hamiltonians to spectral graphs. Benchmarks with popular GNNs expose new challenges in learning from multi-edge geometry at scale. Beyond its practical utility, we show that spectral graphs serve as universal topological fingerprints of polynomials, vectors, and matrices, forging a new algebra-to-graph link. HSG-12M lays the groundwork for geometry-aware graph learning and new opportunities of data-driven scientific discovery in condensed matter physics and beyond.

Yiran Zhao, Wenxuan Zhang, Guizhen Chen et al.

Large language models (LLMs) have demonstrated impressive capabilities across diverse languages. This study explores how LLMs handle multilingualism. Based on observed language ratio shifts among layers and the relationships between network structures and certain capabilities, we hypothesize the LLM's multilingual workflow ($\texttt{MWork}$): LLMs initially understand the query, converting multilingual inputs into English for task-solving. In the intermediate layers, they employ English for thinking and incorporate multilingual knowledge with self-attention and feed-forward structures, respectively. In the final layers, LLMs generate responses aligned with the original language of the query. To verify $\texttt{MWork}$, we introduce Parallel Language-specific Neuron Detection ($\texttt{PLND}$) to identify activated neurons for inputs in different languages without any labeled data. Using $\texttt{PLND}$, we validate $\texttt{MWork}$ through extensive experiments involving the deactivation of language-specific neurons across various layers and structures. Moreover, $\texttt{MWork}$ allows fine-tuning of language-specific neurons with a small dataset, enhancing multilingual abilities in a specific language without compromising others. This approach results in an average improvement of $3.6\%$ for high-resource languages and $2.3\%$ for low-resource languages across all tasks with just $400$ documents.

Qianli Shen, Yezhen Wang, Zhouhao Yang et al.

Bi-level optimization (BO) has become a fundamental mathematical framework for addressing hierarchical machine learning problems. As deep learning models continue to grow in size, the demand for scalable bi-level optimization solutions has become increasingly critical. Traditional gradient-based bi-level optimization algorithms, due to their inherent characteristics, are ill-suited to meet the demands of large-scale applications. In this paper, we introduce $\textbf{F}$orward $\textbf{G}$radient $\textbf{U}$nrolling with $\textbf{F}$orward $\textbf{F}$radient, abbreviated as $(\textbf{FG})^2\textbf{U}$, which achieves an unbiased stochastic approximation of the meta gradient for bi-level optimization. $(\text{FG})^2\text{U}$ circumvents the memory and approximation issues associated with classical bi-level optimization approaches, and delivers significantly more accurate gradient estimates than existing large-scale bi-level optimization approaches. Additionally, $(\text{FG})^2\text{U}$ is inherently designed to support parallel computing, enabling it to effectively leverage large-scale distributed computing systems to achieve significant computational efficiency. In practice, $(\text{FG})^2\text{U}$ and other methods can be strategically placed at different stages of the training process to achieve a more cost-effective two-phase paradigm. Further, $(\text{FG})^2\text{U}$ is easy to implement within popular deep learning frameworks, and can be conveniently adapted to address more challenging zeroth-order bi-level optimization scenarios. We provide a thorough convergence analysis and a comprehensive practical discussion for $(\text{FG})^2\text{U}$, complemented by extensive empirical evaluations, showcasing its superior performance in diverse large-scale bi-level optimization tasks. Code is available at https://github.com/ShenQianli/FG2U.

Kenji Kawaguchi, Zhun Deng, Xu Ji et al.

Numerous deep learning algorithms have been inspired by and understood via the notion of information bottleneck, where unnecessary information is (often implicitly) minimized while task-relevant information is maximized. However, a rigorous argument for justifying why it is desirable to control information bottlenecks has been elusive. In this paper, we provide the first rigorous learning theory for justifying the benefit of information bottleneck in deep learning by mathematically relating information bottleneck to generalization errors. Our theory proves that controlling information bottleneck is one way to control generalization errors in deep learning, although it is not the only or necessary way. We investigate the merit of our new mathematical findings with experiments across a range of architectures and learning settings. In many cases, generalization errors are shown to correlate with the degree of information bottleneck: i.e., the amount of the unnecessary information at hidden layers. This paper provides a theoretical foundation for current and future methods through the lens of information bottleneck. Our new generalization bounds scale with the degree of information bottleneck, unlike the previous bounds that scale with the number of parameters, VC dimension, Rademacher complexity, stability or robustness. Our code is publicly available at: https://github.com/xu-ji/information-bottleneck

James Xu Zhao, Yuxi Xie, Kenji Kawaguchi et al.

Chain-of-Thought (CoT) and Program-Aided Language Models (PAL) represent two distinct reasoning methods, each with its own strengths. CoT employs natural language, offering flexibility and interpretability, while PAL utilizes programming language, yielding more structured and rigorous logic. We introduce a model selection method to combine the best of both worlds by employing a large language model (LLM) to dynamically select between them. Our theoretical analysis underscores the feasibility of this method, which is further corroborated by empirical results. Our proposed method demonstrates significant performance improvements across eight reasoning datasets with Codex, ChatGPT, and GPT-4. Additionally, our method is complementary to self-consistency; when integrated, it can further enhance performance while significantly reducing computation costs. Moreover, we achieve new state-of-the-art results on GSM8K and SVAMP, with respective accuracies of 96.8% and 93.7%. Our code, data and prompts are available at https://github.com/XuZhao0/Model-Selection-Reasoning

Zhiyuan Liu, Yixin Cao, Fuli Feng et al.

We present a framework of Training Free Graph Matching (TFGM) to boost the performance of Graph Neural Networks (GNNs) based graph matching, providing a fast promising solution without training (training-free). TFGM provides four widely applicable principles for designing training-free GNNs and is generalizable to supervised, semi-supervised, and unsupervised graph matching. The keys are to handcraft the matching priors, which used to be learned by training, into GNN's architecture and discard the components inessential under the training-free setting. Further analysis shows that TFGM is a linear relaxation to the quadratic assignment formulation of graph matching and generalizes TFGM to a broad set of GNNs. Extensive experiments show that GNNs with TFGM achieve comparable (if not better) performances to their fully trained counterparts, and demonstrate TFGM's superiority in the unsupervised setting. Our code is available at https://github.com/acharkq/Training-Free-Graph-Matching.

Chang Chen, Fei Deng, Kenji Kawaguchi et al.

Diffusion-based generative methods have proven effective in modeling trajectories with offline datasets. However, they often face computational challenges and can falter in generalization, especially in capturing temporal abstractions for long-horizon tasks. To overcome this, we introduce the Hierarchical Diffuser, a simple, fast, yet surprisingly effective planning method combining the advantages of hierarchical and diffusion-based planning. Our model adopts a "jumpy" planning strategy at the higher level, which allows it to have a larger receptive field but at a lower computational cost -- a crucial factor for diffusion-based planning methods, as we have empirically verified. Additionally, the jumpy sub-goals guide our low-level planner, facilitating a fine-tuning stage and further improving our approach's effectiveness. We conducted empirical evaluations on standard offline reinforcement learning benchmarks, demonstrating our method's superior performance and efficiency in terms of training and planning speed compared to the non-hierarchical Diffuser as well as other hierarchical planning methods. Moreover, we explore our model's generalization capability, particularly on how our method improves generalization capabilities on compositional out-of-distribution tasks.

Haonan Wang, Qianli Shen, Yao Tong et al.

The commercialization of text-to-image diffusion models (DMs) brings forth potential copyright concerns. Despite numerous attempts to protect DMs from copyright issues, the vulnerabilities of these solutions are underexplored. In this study, we formalized the Copyright Infringement Attack on generative AI models and proposed a backdoor attack method, SilentBadDiffusion, to induce copyright infringement without requiring access to or control over training processes. Our method strategically embeds connections between pieces of copyrighted information and text references in poisoning data while carefully dispersing that information, making the poisoning data inconspicuous when integrated into a clean dataset. Our experiments show the stealth and efficacy of the poisoning data. When given specific text prompts, DMs trained with a poisoning ratio of 0.20% can produce copyrighted images. Additionally, the results reveal that the more sophisticated the DMs are, the easier the success of the attack becomes. These findings underline potential pitfalls in the prevailing copyright protection strategies and underscore the necessity for increased scrutiny to prevent the misuse of DMs.

Yiran Zhao, Wenyue Zheng, Tianle Cai et al. · mila

Safety of Large Language Models (LLMs) has become a critical issue given their rapid progresses. Greedy Coordinate Gradient (GCG) is shown to be effective in constructing adversarial prompts to break the aligned LLMs, but optimization of GCG is time-consuming. To reduce the time cost of GCG and enable more comprehensive studies of LLM safety, in this work, we study a new algorithm called $\texttt{Probe sampling}$. At the core of the algorithm is a mechanism that dynamically determines how similar a smaller draft model's predictions are to the target model's predictions for prompt candidates. When the target model is similar to the draft model, we rely heavily on the draft model to filter out a large number of potential prompt candidates. Probe sampling achieves up to $5.6$ times speedup using Llama2-7b-chat and leads to equal or improved attack success rate (ASR) on the AdvBench. Furthermore, probe sampling is also able to accelerate other prompt optimization techniques and adversarial methods, leading to acceleration of $1.8\times$ for AutoPrompt, $2.4\times$ for APE and $2.4\times$ for AutoDAN.