AISTATS 2025 论文列表

Counterfactual explanations (CE) are the de facto method for providing insights into black-box decision-making models by identifying alternative inputs that lead to different outcomes. However, existing CE approaches, including group and global methods, focus predominantly on specific input modifications, lacking the ability to capture nuanced distributional characteristics that influence model outcomes across the entire input-output spectrum. This paper proposes distributional counterfactual explanation (DCE), shifting focus to the distributional properties of observed and counterfactual data, thus providing broader insights. DCE is particularly beneficial for stakeholders making strategic decisions based on statistical data analysis, as it makes the statistical distribution of the counterfactual resembles the one of the factual when aligning model outputs with a target distribution---something that the existing CE methods cannot fully achieve. We leverage optimal transport (OT) to formulate a chance-constrained optimization problem, deriving a counterfactual distribution aligned with its factual counterpart, supported by statistical confidence. The efficacy of this approach is demonstrated through experiments, highlighting its potential to provide deeper insights into decision-making models.

Evaluating dataset quality is an essential task, as the performance of artificial intelligence (AI) systems heavily depends on it. A traditional method for evaluating dataset quality involves training an AI model on the dataset and testing it on a separate test set. However, this approach requires significant computational time. In this paper, we propose a computationally efficient method for quantifying dataset quality. Specifically, our method measures how well the dataset covers the input probability distribution, ensuring that a high-quality dataset minimizes out-of-distribution inputs. We present a GPU-accelerated algorithm for approximately implementing the proposed method. We highlight three applications of our approach. First, it can evaluate the impact of data management practices, such as data cleaning and core set selection. We experimentally demonstrate that the quality assessment provided by our method strongly correlates with the traditional approach, achieving an $R^2 \geq 0.985$ in most cases while being 60-1200 times faster. Second, it can monitor the quality of continuously growing datasets with computation time proportional to the added data size. Finally, our method can estimate the performance of traditional methods for large datasets.

It was empirically observed in Enterazi et al. (2021) that when accounting for the permutation invariance of neural networks, there is likely no loss barrier along the linear interpolation between two SGD solutions -- a phenomenon known as linear mode connectivity (LMC) modulo permutation. This phenomenon has sparked significant attention due to both its theoretical interest and practical relevance in applications such as model merging. In this paper, we provide a fine-grained analysis of this phenomenon for two-layer ReLU networks under a teacher-student setup. We show that as the student network width $m$ increases, the LMC loss barrier modulo permutation exhibits a double descent behavior. Particularly, when $m$ is sufficiently large, the barrier decreases to zero at a rate $O(m^{-1/2})$. Notably, this rate does not suffer from the curse of dimensionality and demonstrates how substantial permutation can reduce the LMC loss barrier. Moreover, we observe a sharp transition in the sparsity of GD/SGD solutions when increasing the learning rate and investigate how this sparsity preference affects the LMC loss barrier modulo permutation. Experiments on both synthetic and MNIST datasets corroborate our theoretical predictions and reveal a similar trend for more complex network architectures.

We investigate group fairness regularizers in federated learning, aiming to train a globally fair model in a distributed setting. Ensuring global fairness in distributed training presents unique challenges, as fairness regularizers typically involve probability metrics between distributions across all clients and are not naturally separable by client. To address this, we introduce a function-tracking scheme for the global fairness regularizer based on a Maximum Mean Discrepancy (MMD), which incurs a small communication overhead. This scheme seamlessly integrates into most federated learning algorithms while preserving rigorous convergence guarantees, as demonstrated in the context of FedAvg. Additionally, when enforcing differential privacy, the kernel-based MMD regularization enables straightforward analysis through a change of kernel, leveraging an intuitive interpretation of kernel convolution. Numerical experiments confirm our theoretical insights.

We address the challenge of sequential data-driven decision-making under context distributional uncertainty. This problem arises in numerous real-world scenarios where the learner optimizes black-box objective functions in the presence of uncontrollable contextual variables. We consider the setting where the context distribution is uncertain but known to lie within an ambiguity set defined as a ball in the Wasserstein distance. We propose a novel algorithm for Wasserstein Distributionally Robust Bayesian Optimization that can handle continuous context distributions while maintaining computational tractability. Our theoretical analysis combines recent results in self-normalized concentration in Hilbert spaces and finite-sample bounds for distributionally robust optimization to establish sublinear regret bounds that match state-of-the-art results. Through extensive comparisons with existing approaches on both synthetic and real-world problems, we demonstrate the simplicity, effectiveness, and practical applicability of our proposed method.

We study the Pareto Set Identification (PSI) problem in a structured multi-output linear bandit model. In this setting, each arm is associated a feature vector belonging to $\mathbb{R}^h$ and its mean vector in $\mathbb{R}^d$ linearly depends on this feature vector through a common unknown matrix $\Theta \in \mathbb{R}^{h \times d}$. The goal is to identify the set of non-dominated arms by adaptively collecting samples from the arms. We introduce and analyze the first optimal design-based algorithms for PSI, providing nearly optimal guarantees in both the fixed-budget and the fixed-confidence settings. Notably, we show that the difficulty of these tasks mainly depends on the sub-optimality gaps of $h$ arms only. Our theoretical results are supported by an extensive benchmark on synthetic and real-world datasets.

Understanding the structure of neural network loss surfaces, particularly the emergence of low-loss tunnels, is critical for advancing neural network theory and practice. In this paper, we propose a novel approach to directly embed loss tunnels into the loss landscape of neural networks. Exploring the properties of these loss tunnels offers new insights into their length and structure and sheds light on some common misconceptions. We then apply our approach to Bayesian neural networks, where we improve subspace inference by identifying pitfalls and proposing a more natural prior that better guides the sampling procedure.

Graph Convolutional Networks (GCNs) have become a pivotal method in machine learning for modeling functions over graphs. Despite their widespread success across various applications, their statistical properties (e.g., consistency, convergence rates) remain ill-characterized. To begin addressing this knowledge gap, we consider networks for which the graph structure implies that neighboring nodes exhibit similar signals and provide statistical theory for the impact of convolution operators. Focusing on estimators based solely on neighborhood aggregation, we examine how two common convolutions—the original GCN and GraphSAGE convolutions—affect the learning error as a function of the neighborhood topology and the number of convolutional layers. We explicitly characterize the bias variance type trade-off incurred by GCNs as a function of the neighborhood size and identify specific graph topologies where convolution operators are less effective. Our theoretical findings are corroborated by synthetic experiments, and provide a start to a deeper quantitative understanding of convolutional effects in GCNs for offering rigorous guidelines for practitioners.

Concept erasure is the task of erasing information about a concept (e.g., gender or race) from a representation set while retaining the maximum possible utility -- information from original representations. Concept erasure is useful in several applications, such as removing sensitive concepts to achieve fairness and interpreting the impact of specific concepts on a model's performance. Previous concept erasure techniques have prioritized robustly erasing concepts over retaining the utility of the resultant representations. However, there seems to be an inherent tradeoff between erasure and retaining utility, making it unclear how to achieve perfect concept erasure while maintaining high utility. In this paper, we offer a fresh perspective toward solving this problem by quantifying the fundamental limits of concept erasure through an information-theoretic lens. Using these results, we investigate constraints on the data distribution and the erasure functions required to achieve the limits of perfect concept erasure. Empirically, we show that the derived erasure functions achieve the optimal theoretical bounds. Additionally, we show that our approach outperforms existing methods on a range of synthetic and real-world datasets using GPT-4 representations.

Methods for jointly generating molecular graphs along with their 3D conformations have gained prominence recently due to their potential impact on structure-based drug design. Current approaches, however, often suffer from very slow sampling times or generate molecules with poor chemical validity. Addressing these limitations, we propose Semla, a scalable E(3)-equivariant message passing architecture. We further introduce an unconditional 3D molecular generation model, SemlaFlow, which is trained using equivariant flow matching to generate a joint distribution over atom types, coordinates, bond types and formal charges. Our model produces state-of-the-art results on benchmark datasets with as few as 20 sampling steps, corresponding to a two order-of-magnitude speedup compared to state-of-the-art. Furthermore, we highlight limitations of current evaluation methods for 3D generation and propose new benchmark metrics for unconditional molecular generators. Finally, using these new metrics, we compare our model's ability to generate high quality samples against current approaches and further demonstrate SemlaFlow's strong performance.

Explainable Artificial Intelligence (XAI) has emerged as a critical area of research to unravel the opaque inner logic of (deep) machine learning models. Among the various XAI techniques proposed in the literature, counterfactual explanations stand out as one of the most promising approaches. However, these ``what-if'' explanations are frequently complex and technical, making them difficult for non-experts to understand and, more broadly, challenging for humans to interpret. To bridge this gap, in this work, we exploit the power of open-source Large Language Models to generate natural language explanations when prompted with valid counterfactual instances produced by state-of-the-art explainers for graph-based models. Experiments across several graph datasets and counterfactual explainers show that our approach effectively produces accurate natural language representations of counterfactual instances, as demonstrated by key performance metrics

We study the problem of Bayesian fixed-budget best-arm identification (BAI) in structured bandits. We propose an algorithm that uses fixed allocations based on the prior information and the structure of the environment. We provide theoretical bounds on its performance across diverse models, including the first prior-dependent upper bounds for linear and hierarchical BAI. Our key contribution lies in introducing novel proof techniques that yield tighter bounds for multi-armed BAI compared to existing approaches. Our work provides new insights into Bayesian fixed-budget BAI in structured bandits, and extensive experiments demonstrate the consistent and robust performance of our method in practice across various settings.

Non-Euclidean geometries have garnered significant research interest, particularly in their application to Deep Learning. Utilizing specific manifolds as embedding spaces has been shown to enhance neural network representational capabilities by aligning these spaces with the data's latent structure. In this paper, we focus on hyperbolic manifolds and introduce a novel framework, Hyperbolic Prototypical Entailment Cones (HPEC). The core innovation of HPEC lies in utilizing angular relationships, rather than traditional distance metrics, to more effectively capture the similarity between data representations and their corresponding prototypes. This is achieved by leveraging hyperbolic entailment cones, a mathematical construct particularly suited for embedding hierarchical structures in the Poincare' Ball, along with a novel Backclip mechanism. Our experimental results demonstrate that this approach significantly enhances performance in high-dimensional embedding spaces. To substantiate these findings, we evaluate HPEC on four diverse datasets across various embedding dimensions, consistently surpassing state-of-the-art methods in Prototype Learning.

Modern machine learning methods have recently demonstrated remarkable capability to generalize under task shift, where latent knowledge is transferred to a different, often more difficult, task under a similar data distribution. We investigate this phenomenon in an overparameterized linear regression setting where the task shifts from classification during training to regression during evaluation. In the zero-shot case, wherein no regression data is available, we prove that task shift is impossible in both sparse signal and random signal models for any Gaussian covariate distribution. In the few-shot case, wherein limited regression data is available, we propose a simple postprocessing algorithm which asymptotically recovers the ground-truth predictor. Our analysis leverages a fine-grained characterization of individual parameters arising from minimum-norm interpolation which may be of independent interest. Our results show that while minimum-norm interpolators for classification cannot transfer to regression a priori, they experience surprisingly structured attenuation which enables successful task shift with limited additional data.

This work investigates the theoretical boundaries of creating publicly-detectable schemes to enable the provenance of watermarked imagery. Metadata-based approaches like C2PA provide unforgeability and public-detectability. ML techniques offer robust retrieval and watermarking. However, no existing scheme combines robustness, unforgeability, and public-detectability. In this work, we formally define such a scheme and establish its existence. Although theoretically possible, we find that at present, it is intractable to build certain components of our scheme without a leap in deep learning capabilities. We analyze these limitations and propose research directions that need to be addressed before we can practically realize robust and publicly-verifiable provenance.

Performative Reinforcement Learning (PRL) refers to a scenario in which the deployed policy changes the reward and transition dynamics of the underlying environment. In this work, we study multi-agent PRL by incorporating performative effects into Markov Potential Games (MPGs). We introduce the notion of a performatively stable equilibrium (PSE) and show that it always exists under a reasonable sensitivity assumption. We then provide convergence results for state-of-the-art algorithms used to solve MPGs. Specifically, we show that independent policy gradient ascent (IPGA) and independent natural policy gradient (INPG) converge to an approximate PSE in the best-iterate sense, with an additional term that accounts for the performative effects. Furthermore, we show that INPG asymptotically converges to a PSE in the last-iterate sense. As the performative effects vanish, we recover the convergence rates from prior work. For a special case of our game, we provide finite-time last-iterate convergence results for a repeated retraining approach, in which agents independently optimize a surrogate objective. We conduct extensive experiments to validate our theoretical findings.

We consider the problem of contextual kernel bandits with stochastic contexts, where the underlying reward function belongs to a known Reproducing Kernel Hilbert Space (RKHS). We study this problem under the additional constraint of joint differential privacy, where the agents needs to ensure that the sequence of query points is differentially private with respect to both the sequence of contexts and rewards. We propose a novel algorithm that improves upon the state of the art and achieves an error rate of $\mathcal{O}\left(\sqrt{\dfrac{\gamma_T}{T}} + \dfrac{\gamma_T}{T \varepsilon}\right)$ after $T$ queries for a large class of kernel families, where $\gamma_T$ represents the effective dimensionality of the kernel and $\varepsilon > 0$ is the privacy parameter. Our results are based on novel estimator for the reward function that simultaneously enjoys high utility along with a low-sensitivity to observed rewards and contexts, which is crucial to obtain an improved performance.

Bayesian inference is widely used in practice due to its ability to assess epistemic uncertainty (EU) in predictions. However, its computational complexity necessitates the use of approximation methods, such as variational inference (VI). When estimating EU within the VI framework, metrics such as the variance of the posterior predictive distribution and conditional mutual information are commonly employed. Despite their practical importance, these metrics lack comprehensive theoretical analysis. In this paper, we investigate these EU metrics by providing their novel relationship to excess risk, which allows for a convergence analysis based on PAC-Bayesian theory. Based on these analyses, we then demonstrate that some existing objective functions of VI regularize EU metrics in different ways leading to different performance in EU evaluation. Finally, we propose a novel objective function for VI that directly optimizes both prediction and EU under the PAC-Bayesian framework. Experimental results indicate that our algorithm significantly improves EU estimation compared to existing VI methods.

We consider the problem of computing the *probability of maximality* (PoM) of a Gaussian random vector, i.e., the probability for each dimension to be maximal. This is a key challenge in applications ranging from Bayesian optimization to reinforcement learning, where the PoM not only helps with finding an optimal action, but yields a fine-grained analysis of the action domain, crucial in tasks such as drug discovery. Existing techniques are costly, scaling polynomially in computation and memory with the vector size. We introduce LITE, the first approach for estimating Gaussian PoM with *almost-linear time and memory* complexity. LITE achieves SOTA accuracy on a number of tasks, while being in practice several orders of magnitude faster than the baselines. This also translates to a better performance on downstream tasks such as entropy estimation and optimal control of bandits. Theoretically, we cast LITE as entropy-regularized UCB and connect it to prior PoM estimators.