ICLR 2025 Papers

When learning from graph data, the graph and the node features both give noisy information about the node labels. In this paper we propose an algorithm to **j**ointly **d**enoise the features and **r**ewire the graph (JDR), which improves the performance of downstream node classification graph neural nets (GNNs). JDR works by aligning the leading spectral spaces of graph and feature matrices. It approximately solves the associated non-convex optimization problem in a way that handles graphs with multiple classes and different levels of homophily or heterophily. We theoretically justify JDR in a stylized setting and show that it consistently outperforms existing rewiring methods on a wide range of synthetic and real-world node classification tasks.

Diffusion transformers have shown significant effectiveness in both image and video synthesis at the expense of huge computation costs. To address this problem, feature caching methods have been introduced to accelerate diffusion transformers by caching the features in previous timesteps and reusing them in the following timesteps. However, previous caching methods ignore that different tokens exhibit different sensitivities to feature caching, and feature caching on some tokens may lead to 10$\times$ more destruction to the overall generation quality compared with other tokens. In this paper, we introduce token-wise feature caching, allowing us to adaptively select the most suitable tokens for caching, and further enable us to apply different caching ratios to neural layers in different types and depths. Extensive experiments on PixArt-alpha, OpenSora, and DiT demonstrate our effectiveness in both image and video generation with no requirements for training. For instance, 2.36$\times$ and 1.93$\times$ acceleration are achieved on OpenSora and PixArt-$\alpha$ with almost no drop in generation quality. Codes have been released in the supplementary material and Github.

Bilateral trade models the problem of facilitating trades between a seller and a buyer having private valuations for the item being sold. In the online version of the problem, the learner faces a new seller and buyer at each time step, and has to post a price for each of the two parties without any knowledge of their valuations. We consider a scenario where, at each time step, before posting prices the learner observes a context vector containing information about the features of the item for sale. The valuations of both the seller and the buyer follow an unknown linear function of the context. In this setting, the learner could leverage previous transactions in an attempt to estimate private valuations. We characterize the regret regimes of different settings, taking as a baseline the best context-dependent prices in hindsight. First, in the setting in which the learner has two-bit feedback and strong budget balance constraints, we propose an algorithm with $O(\log T)$ regret. Then, we study the same set-up with noisy valuations, providing a tight $\widetilde O(T^{2/3})$ regret upper bound. Finally, we show that loosening budget balance constraints allows the learner to operate under more restrictive feedback. Specifically, we show how to address the one-bit, global budget balance setting through a reduction from the two-bit, strong budget balance setup. This established a fundamental trade-off between the quality of the feedback and the strictness of the budget constraints.

We propose a novel approach to compute the MAXCUT in attributed graphs, i.e., graphs with features associated with nodes and edges. Our approach works well on any kind of graph topology and can find solutions that jointly optimize the MAXCUT along with other objectives. Based on the obtained MAXCUT partition, we implement a hierarchical graph pooling layer for Graph Neural Networks, which is sparse, trainable end-to-end, and particularly suitable for downstream tasks on heterophilic graphs.

Machine learning models routinely automate decisions in applications like lending and hiring. In such settings, consumer protection rules require companies that deploy models to explain predictions to decision subjects. These rules are motivated, in part, by the belief that explanations can promote *recourse* by revealing information that individuals can use to contest or improve their outcomes. In practice, many companies comply with these rules by providing individuals with a list of the most important features for their prediction, which they identify based on feature importance scores from feature attribution methods such as SHAP or LIME. In this work, we show how these practices can undermine consumers by highlighting features that would not lead to an improved outcome and by explaining predictions that cannot be changed. We propose to address these issues by highlighting features based on their *responsiveness score*—i.e., the probability that an individual can attain a target prediction by changing a specific feature. We develop efficient methods to compute responsiveness scores for any model and any dataset. We conduct an extensive empirical study on the responsiveness of explanations in lending. Our results show that standard practices in consumer finance can backfire by presenting consumers with *reasons without recourse*, and demonstrate how our approach improves consumer protection by highlighting responsive features and identifying fixed predictions.

A common characteristic in integer linear programs (ILPs) is symmetry, allowing variables to be permuted without altering the underlying problem structure. Recently, GNNs have emerged as a promising approach for solving ILPs. However, a significant challenge arises when applying GNNs to ILPs with symmetry: classic GNN architectures struggle to differentiate between symmetric variables, which limits their predictive accuracy. In this work, we investigate the properties of permutation equivalence and invariance in GNNs, particularly in relation to the inherent symmetry of ILP formulations. We reveal that the interaction between these two factors contributes to the difficulty of distinguishing between symmetric variables. To address this challenge, we explore the potential of feature augmentation and propose several guiding principles for constructing augmented features. Building on these principles, we develop an orbit-based augmentation scheme that first groups symmetric variables and then samples augmented features for each group from a discrete uniform distribution. Empirical results demonstrate that our proposed approach significantly enhances both training efficiency and predictive performance.

Traditional data influence estimation methods, like influence function, assume that learning algorithms are permutation-invariant with respect to training data. However, modern training paradigms—especially for foundation models using stochastic algorithms and non-convergent, multi-stage curricula—are sensitive to data ordering, thus violating this assumption. This mismatch renders influence functions inadequate for answering some critical questions in current machine learning: How can we differentiate the influence of the same data contributing at different stages of training? More generally, how can we capture the dependence of data influence on the optimization trajectory during training? To address this gap, we formalize the concept of \emph{trajectory-specific leave-one-out (LOO) influence}, which quantifies the impact of removing a data point from a specific iteration during training, accounting for the exact sequence of data encountered and the model's optimization trajectory. However, exactly evaluating the trajectory-specific LOO presents a significant computational challenge. To address this, we propose \emph{data value embedding}, a novel technique enabling efficient approximation of trajectory-specific LOO. Specifically, we compute a training data embedding that encapsulates the cumulative interactions between data and the evolving model parameters. The LOO can then be efficiently approximated through a simple dot-product between the data value embedding and the gradient of the given test data. As data value embedding captures training data ordering, it offers valuable insights into model training dynamics. In particular, we uncover distinct phases of data influence, revealing that data points in the early and late stages of training exert a greater impact on the final model. These insights translate into actionable strategies for managing the computational overhead of data selection by strategically timing the selection process, potentially opening new avenues in data curation research.

Multiple-instance learning (MIL) was initially proposed to identify key instances within a set (bag) of instances when only one bag-level label is provided. Current deep MIL models mostly solve multi-instance problem in feature space. Nevertheless, with the increasing complexity of data, we found this paradigm faces significant risks in representation learning stage, which could lead to algorithm degradation in deep MIL models. We speculate that the degradation issue stems from the persistent drift of instances in feature space during learning. In this paper, we propose a novel Probability-Space MIL network (PSMIL) as a countermeasure. In PSMIL, a self-training alignment strategy is introduced in probability space to cope with the drift problem in feature space, and the alignment target objective is proven mathematically optimal. Furthermore, we reveal that the widely-used attention-based pooling mechanism in current deep MIL models is easily affected by the perturbation in feature space and further introduce an alternative called probability-space attention pooling. It effectively captures the key instance in each bag from feature space to probability space, and further eliminates the impact of selection drift in the pooling stage. To summarize, PSMIL seeks to solve a MIL problem in probability space rather than feature space. Experimental results illustrate that PSMIL could potentially achieve performance close to supervised learning level in complex tasks (gap within 5\%), with the incremental alignment in propability space bring more than 19\% accuracy improvements for current existing mainstream models in simulated CIFAR datasets. For existing publicly available MIL benchmarks/datasets, attention in probability space also achieves competitive performance to the state-of-the-art deep MIL models. Codes are available at \url{https://github.com/LMBDA-design/PSAMIL}.

Finding meaningful distances between high-dimensional data samples is an important scientific task. To this end, we propose a new tree-Wasserstein distance (TWD) for high-dimensional data with two key aspects. First, our TWD is specifically designed for data with a latent feature hierarchy, i.e., the features lie in a hierarchical space, in contrast to the usual focus on embedding samples in hyperbolic space. Second, while the conventional use of TWD is to speed up the computation of the Wasserstein distance, we use its inherent tree as a means to learn the latent feature hierarchy. The key idea of our method is to embed the features into a multi-scale hyperbolic space using diffusion geometry and then present a new tree decoding method by establishing analogies between the hyperbolic embedding and trees. We show that our TWD computed based on data observations provably recovers the TWD defined with the latent feature hierarchy and that its computation is efficient and scalable. We showcase the usefulness of the proposed TWD in applications to word-document and single-cell RNA-sequencing datasets, demonstrating its advantages over existing TWDs and methods based on pre-trained models.

In the open world, detecting out-of-distribution (OOD) data, whose labels are disjoint with those of in-distribution (ID) samples, is important for reliable deep neural networks (DNNs). To achieve better detection performance, one type of approach proposes to fine-tune the model with auxiliary OOD datasets to amplify the difference between ID and OOD data through a separation loss defined on model outputs. However, none of these studies consider enlarging the feature disparity, which should be more effective compared to outputs. The main difficulty lies in the diversity of OOD samples, which makes it hard to describe their feature distribution, let alone design losses to separate them from ID features. In this paper, we neatly fence off the problem based on an aggregation property of ID features named Neural Collapse (NC). NC means that the penultimate features of ID samples within a class are nearly identical to the last layer weight of the corresponding class. Based on this property, we propose a simple but effective loss called Separation Loss, which binds the features of OOD data in a subspace orthogonal to the principal subspace of ID features formed by NC. In this way, the features of ID and OOD samples are separated by different dimensions. By optimizing the feature separation loss rather than purely enlarging output differences, our detection achieves SOTA performance on CIFAR10, CIFAR100 and ImageNet benchmarks without any additional data augmentation or sampling, demonstrating the importance of feature separation in OOD detection. Code is available at https://github.com/Wuyingwen/Pursuing-Feature-Separation-for-OOD-Detection.

In recent years, the Shapley value and SHAP explanations have emerged as one of the most dominant paradigms for providing post-hoc explanations of blackbox models. Despite their well-founded theoretical properties, many recent works have focused on the limitations in both their computational efficiency and their representation power. The underlying connection with additive models, however, is left critically under-emphasized in the current literature. In this work, we find that a variational perspective linking GAM models and SHAP explanations is able to provide deep insights into nearly all recent developments. In light of this connection, we borrow in the other direction to develop a new method to train interpretable GAM models which are automatically purified to compute the Shapley value in a single forward pass. Finally, we provide theoretical results showing the limited representation power of GAM models is the same Achilles’ heel existing in SHAP and discuss the implications for SHAP’s modern usage in CV and NLP.

As diffusion models become increasingly popular, the misuse of copyrighted and private images has emerged as a major concern. One promising solution to mitigate this issue is identifying the contribution of specific training samples in generative models, a process known as data attribution. Existing data attribution methods for diffusion models typically quantify the contribution of a training sample by evaluating the change in diffusion loss when the sample is included or excluded from the training process. However, we argue that the direct usage of diffusion loss cannot represent such a contribution accurately due to the calculation of diffusion loss. Specifically, these approaches measure the divergence between predicted and ground truth distributions, which leads to an indirect comparison between the predicted distributions and cannot represent the variances between model behaviors. To address these issues, we aim to measure the direct comparison between predicted distributions with an attribution score to analyse the training sample importance, which is achieved by Diffusion Attribution Score (\textit{DAS}). Underpinned by rigorous theoretical analysis, we elucidate the effectiveness of DAS. Additionally, we explore strategies to accelerate DAS calculations, facilitating its application to large-scale diffusion models. Our extensive experiments across various datasets and diffusion models demonstrate that DAS significantly surpasses previous benchmarks in terms of the linear data-modelling score, establishing new state-of-the-art performance.

In this work, we tackle the following question: Can neural networks trained with gradient-based methods achieve the optimal statistical-computational tradeoff in learning Gaussian single-index models? Prior research has shown that any polynomial-time algorithm under the statistical query (SQ) framework requires $\Omega(d^{s^\star/2}\lor d)$ samples, where $s^\star$ is the generative exponent representing the intrinsic difficulty of learning the underlying model. However, it remains unknown whether neural networks can achieve this sample complexity. Inspired by prior techniques such as label transformation and landscape smoothing for learning single-index models, we propose a unified gradient-based algorithm for training a two-layer neural network in polynomial time. Our method is adaptable to a variety of loss and activation functions, covering a broad class of existing approaches. We show that our algorithm learns a feature representation that strongly aligns with the unknown signal $\theta^\star$, with sample complexity $\tilde O (d^{s^\star/2} \lor d)$, matching the SQ lower bound up to a polylogarithmic factor for all generative exponents $s^\star\geq 1$. Furthermore, we extend our approach to the setting where $\theta^\star$ is $k$-sparse for $k = o(\sqrt{d})$ by introducing a novel weight perturbation technique that leverages the sparsity structure. We derive a corresponding SQ lower bound of order $\tilde\Omega(k^{s^\star})$, matched by our method up to a polylogarithmic factor. Our framework, especially the weight perturbation technique, is of independent interest, and suggests potential gradient-based solutions to other problems such as sparse tensor PCA.

Creativity has long been considered one of the most difficult aspect of human intelligence for AI to mimic. However, the rise of Large Language Models (LLMs), like ChatGPT, has raised questions about whether AI can match or even surpass human creativity. We present CREATIVITY INDEX as the first step to quantify the linguistic creativity of a text by reconstructing it from existing text snippets on the web. CREATIVITY INDEX is motivated by the hypothesis that the seemingly remarkable creativity of LLMs may be attributable in large part to the creativity of human-written texts on the web. To compute CREATIVITY INDEX efficiently, we introduce DJ SEARCH, a novel dynamic programming algorithm that can search verbatim and near-verbatim matches of text snippets from a given document against the web. Experiments reveal that the CREATIVITY INDEX of professional human authors is on average 66.2% higher than that of LLMs, and that alignment reduces the CREATIVITY INDEX of LLMs by an average of 30.1%. In addition, we find that distinguished authors like Hemingway exhibit measurably higher CREATIVITY INDEX compared to other human writers. Finally, we demonstrate that CREATIVITY INDEX can be used as a surprisingly effective criterion for zero-shot machine text detection, surpassing the strongest existing zero-shot system, DetectGPT, by a significant margin of 30.2%, and even outperforming the strongest supervised system, GhostBuster, in five out of six domains.

Training data attribution (TDA) methods aim to attribute model outputs back to specific training examples, and the application of these methods to large language model (LLM) outputs could significantly advance model transparency and data curation. However, it has been challenging to date to apply these methods to the full scale of LLM pretraining. In this paper, we refine existing gradient-based methods to work effectively at scale, allowing us to retrieve influential examples for an 8B-parameter language model from a pretraining corpus of over 160B tokens with no need for subsampling or pre-filtering. Our method combines several techniques, including optimizer state correction, a task-specific Hessian approximation, and normalized encodings, which we find to be critical for performance at scale. In quantitative evaluations on a fact tracing task, our method performs best at identifying examples that influence model predictions, but classical, model-agnostic retrieval methods such as BM25 still perform better at finding passages which explicitly contain relevant facts. These results demonstrate a misalignment between factual *attribution* and causal *influence*. With increasing model size and training tokens, we find that influence more closely aligns with factual attribution. Finally, we examine different types of examples identified as influential by our method, finding that while many directly entail a particular fact, others support the same output by reinforcing priors on relation types, common entities, and names. We release our prompt set and model outputs, along with a web-based visualization tool to explore influential examples for factual predictions, commonsense reasoning, arithmetic, and open-ended generation for an 8B-parameter LLM.

Maximizing the spectral gap through graph rewiring has been proposed to enhance the performance of message-passing graph neural networks (GNNs) by addressing over-squashing. However, as we show, minimizing the spectral gap can also improve generalization. To explain this, we analyze how rewiring can benefit GNNs within the context of stochastic block models. Since spectral gap optimization primarily influences community strength, it improves performance when the community structure aligns with node labels. Building on this insight, we propose three distinct rewiring strategies that explicitly target community structure, node labels, and their alignment: (a) community structure-based rewiring (ComMa), a more computationally efficient alternative to spectral gap optimization that achieves similar goals; (b) feature similarity-based rewiring (FeaSt), which focuses on maximizing global homophily; and (c) a hybrid approach (ComFy), which enhances local feature similarity while preserving community structure to optimize label-community alignment. Extensive experiments confirm the effectiveness of these strategies and support our theoretical insights.

Local learning, which trains a network through layer-wise local targets and losses, has been studied as an alternative to backpropagation (BP) in neural computation. However, its algorithms often become more complex or require additional hyperparameters due to the locality, making it challenging to identify desirable settings where the algorithm progresses in a stable manner. To provide theoretical and quantitative insights, we introduce maximal update parameterization ($\mu$P) in the infinite-width limit for two representative designs of local targets: predictive coding (PC) and target propagation (TP). We verify that $\mu$P enables hyperparameter transfer across models of different widths. Furthermore, our analysis reveals unique and intriguing properties of $\mu$P that are not present in conventional BP. By analyzing deep linear networks, we find that PC's gradients interpolate between first-order and Gauss-Newton-like gradients, depending on the parameterization. We demonstrate that, in specific standard settings, PC in the infinite-width limit behaves more similarly to the first-order gradient. For TP, even with the standard scaling of the last layer differing from classical $\mu$P, its local loss optimization favors the feature learning regime over the kernel regime.

Deep learning models often suffer from a lack of interpretability due to \emph{polysemanticity}, where individual neurons are activated by multiple unrelated semantics, resulting in unclear attributions of model behavior. Recent advances in \emph{monosemanticity}, where neurons correspond to consistent and distinct semantics, have significantly improved interpretability but are commonly believed to compromise accuracy. In this work, we challenge the prevailing belief of the accuracy-interpretability tradeoff, showing that monosemantic features not only enhance interpretability but also bring concrete gains in model performance of {\color{black} robustness-related tasks}. Across multiple robust learning scenarios—including input and label noise, few-shot learning, and out-of-domain generalization—our results show that models leveraging monosemantic features significantly outperform those relying on polysemantic features. Furthermore, we provide empirical and theoretical understandings on the robustness gains of feature monosemanticity. Our preliminary analysis suggests that monosemanticity, by promoting better separation of feature representations, leads to more robust decision boundaries {\color{black} under noise}. This diverse evidence highlights the \textbf{generality} of monosemanticity in improving model robustness. As a first step in this new direction, we embark on exploring the learning benefits of monosemanticity beyond interpretability, supporting the long-standing hypothesis of linking interpretability and robustness. Code is available at \url{https://github.com/PKU-ML/Monosemanticity-Robustness}.

Diffusion models have led to significant advancements in generative modelling. Yet their widespread adoption poses challenges regarding data attribution and interpretability. In this paper, we aim to help address such challenges in diffusion models by extending influence functions. Influence function-based data attribution methods approximate how a model's output would have changed if some training data were removed. In supervised learning, this is usually used for predicting how the loss on a particular example would change. For diffusion models, we focus on predicting the change in the probability of generating a particular example via several proxy measurements. We show how to formulate influence functions for such quantities and how previously proposed methods can be interpreted as particular design choices in our framework. To ensure scalability of the Hessian computations in influence functions, we use a K-FAC approximation based on generalised Gauss-Newton matrices specifically tailored to diffusion models. We show that our recommended method outperforms previously proposed data attribution methods on common data attribution evaluations, such as the Linear Data-modelling Score (LDS) or retraining without top influences, without the need for method-specific hyperparameter tuning.