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 Statistical Learning


Turbocharging Gaussian Process Inference with Approximate Sketch-and-Project

Neural Information Processing Systems

Gaussian processes (GPs) play an essential role in biostatistics, scientific machine learning, and Bayesian optimization for their ability to provide probabilistic predictions and model uncertainty. However, GP inference struggles to scale to large datasets (which are common in modern applications), since it requires the solution of a linear system whose size scales quadratically with the number of samples in the dataset. We propose an approximate, distributed, accelerated sketch-and-project algorithm (ADASAP) for solving these linear systems, which improves scalability. We use the theory of determinantal point processes to show that the posterior mean induced by sketch-and-project rapidly converges to the true posterior mean. In particular, this yields the first efficient, condition number-free algorithm for estimating the posterior mean along the top spectral basis functions, showing that our approach is principled for GP inference. ADASAPoutperforms state-of-the-art solvers based on conjugate gradient and coordinate descent across several benchmark datasets and a large-scale Bayesian optimization task. Moreover, ADASAPscales to a dataset with > 3 108 samples, a feat which has not been accomplished in the literature.


TranSUN: APreemptive Paradigm to Eradicate Retransformation Bias Intrinsically from Regression Models in Recommender Systems

Neural Information Processing Systems

Regression models are crucial in recommender systems. However, retransformation bias problem has been conspicuously neglected within the community. While many works in other fields have devised effective bias correction methods, all of them are post-hoc cures externally to the model, facing practical challenges when applied to real-world recommender systems. Hence, we propose a preemptive paradigm to eradicate the bias intrinsically from the models via minor model refinement. Specifically, a novel TranSUN method is proposed with a joint bias learning manner to offer theoretically guaranteed unbiasedness under empirical superior convergence. It is further generalized into a novel generic regression model family, termed Generalized TranSUN (GTS), which not only offers more theoretical insights but also serves as a generic framework for flexibly developing various bias-free models. Comprehensive experimental results demonstrate the superiority of our methods across data from various domains, which have been successfully deployed in two real-world industrial recommendation scenarios, i.e. product and short video recommendation scenarios in Guess What You Like business domain in the homepage of Taobao App (a leading e-commerce platform with DAU > 300M), to serve the major online traffic.


Robust Graph Condensation via Classification Complexity Mitigation

Neural Information Processing Systems

Graph condensation (GC) has gained significant attention for its ability to synthesize smaller yet informative graphs. However, existing studies often overlook the robustness of GC in scenarios where the original graph is corrupted. In such cases, we observe that the performance of GC deteriorates significantly, while existing robust graph learning technologies offer only limited effectiveness. Through both empirical investigation and theoretical analysis, we reveal that GC is inherently an intrinsic-dimension-reducing process, synthesizing a condensed graph with lower classification complexity. Although this property is critical for effective GC performance, it remains highly vulnerable to adversarial perturbations. To tackle this vulnerability and improve GC robustness, we adopt the geometry perspective of graph data manifold and propose a novel Manifold-constrained Robust Graph Condensation framework named MRGC. Specifically, we introduce three graph data manifold learning modules that guide the condensed graph to lie within a smooth, low-dimensional manifold with minimal class ambiguity, thereby preserving the classification complexity reduction capability of GC and ensuring robust performance under universal adversarial attacks. Extensive experiments demonstrate the robustness of MRGC across diverse attack scenarios.


Generalization or Hallucination Understanding Out of Context Reasoning in Transformers

Neural Information Processing Systems

Large language models (LLMs) can acquire new knowledge through fine-tuning, but this process exhibits a puzzling duality: models can generalize remarkably from new facts, yet are also prone to hallucinating incorrect information. However, the reasons for this phenomenon remain poorly understood. In this work, we argue that both behaviors stem from a single mechanism known as out-of-context reasoning (OCR): the ability to deduce implications by associating concepts, even those without a causal link. Our experiments across five prominent LLMs confirm that OCR indeed drives both generalization and hallucination, depending on whether the associated concepts are causally related. To build a rigorous theoretical understanding of this phenomenon, we then formalize OCR as a synthetic factual recall task. We empirically show that a one-layer single-head attention-only transformer with factorized output and value matrices can learn to solve this task, while a model with combined weights cannot, highlighting the crucial role of matrix factorization. Our theoretical analysis shows that the OCR capability can be attributed to the implicit bias of gradient descent, which favors solutions that minimize the nuclear norm of the combined output-value matrix. This structure explains why the model learns to associate facts and implications with high sample efficiency, regardless of whether the correlation is causal or merely spurious. Ultimately, our work provides a theoretical foundation for understanding the OCR phenomenon, offering a new lens for analyzing and mitigating undesirable behaviors from knowledge injection.


Single-Teacher View Augmentation: Boosting Knowledge Distillation via Angular Diversity

Neural Information Processing Systems

Knowledge Distillation (KD) aims to train a lightweight student model by transferring knowledge from a large, high-capacity teacher. Recent studies have shown that leveraging diverse teacher perspectives can significantly improve distillation performance; however, achieving such diversity typically requires multiple teacher networks, leading to high computational costs. In this work, we propose a novel cost-efficient knowledge augmentation method for KD that generates diverse multiviews by attaching multiple branches to a single teacher. To ensure meaningful semantic variation across multi-views, we introduce two angular diversity objectives: 1) constrained inter-angle diversify loss, which maximizes angles between augmented views while preserving proximity to the original teacher output, and 2) intra-angle diversify loss, which encourages an even distribution of views around the original output. The ensembled knowledge from these angularly diverse views, along with the original teacher, is distilled into the student. We further theoretically demonstrate that our objectives increase the diversity among ensemble members and thereby reduce the upper bound of the ensemble's expected loss, leading to more effective distillation. Experimental results show that our method surpasses an existing knowledge augmentation method across diverse configurations. Moreover, the proposed method is compatible with other KD frameworks in a plug-and-play fashion, providing consistent improvements in generalization performance.


Redefining Experts: Interpretable Decomposition of Language Models for Toxicity Mitigation

Neural Information Processing Systems

Large Language Models have demonstrated impressive fluency across diverse tasks, yet their tendency to produce toxic content remains a critical challenge for AI safety and public trust. Existing toxicity mitigation approaches primarily manipulate individual neuron activations, but these methods suffer from instability, context dependence, and often compromise the model's core language abilities. To address these shortcomings, we investigate three key questions: the stability of neuron-level toxicity indicators, the advantages of structural (layer-wise) representations, and the interpretability of mechanisms driving toxic generation. Through extensive experiments on Jigsawand ToxiCNdatasets, we show that aggregated layer-wise features provide more robust signals than single neurons. Moreover, we observe conceptual limitations in prior works that conflate toxicity detection experts and generation experts within neuron-based interventions. To mitigate this, we propose a novel principled intervention technique, EigenShift, based on eigen-decomposition of the language model's final output layer. This method selectively targets generation-aligned components, enabling precise toxicity suppression without impairing linguistic competence. Our method requires no additional training or fine-tuning, incurs minimal computational cost, and is grounded in rigorous theoretical analysis.


Performative Validity of Recourse Explanations

Neural Information Processing Systems

When applicants get rejected by a high-stakes algorithmic decision system, recourse explanations provide actionable suggestions for applicants on how to change their input features to get a positive evaluation. A crucial yet overlooked phenomenon is that recourse explanations are performative: When many applicants act according to their recommendations, their collective behavior may shift the data distribution and, once the model is refitted, also the decision boundary. Consequently, the recourse algorithm may render its own recommendations invalid, such that applicants who make the effort of implementing their recommendations may be rejected again when they reapply. In this work, we formally characterize the conditions under which recourse explanations remain valid under their own performative effects. In particular, we prove that recourse actions may become invalid if they are influenced by or if they intervene on non-causal variables. Based on this analysis, we caution against the use of standard counterfactual explanation and causal recourse methods, and instead advocate for recourse methods that recommend actions exclusively on causal variables.


Enhancing Deep Batch Active Learning for Regression with Imperfect Data Guided Selection

Neural Information Processing Systems

Active learning (AL) reduces annotation costs by selecting the most informative samples based on both model sensitivity and predictive uncertainty. While sensitivity can be measured through parameter gradients in an unsupervised manner, predictive uncertainty can hardly be estimated without true labels especially for regression tasks, reducing the informativeness of actively selected samples. This paper proposes the concept of auxiliary data to aid the uncertainty estimation for regression tasks. With detailed theoretical analysis, we reveal that auxiliary data, despite potential distribution shifts, can provide a promising uncertainty surrogate when properly weighted. Such finding inspires our design of AGBAL, a novel AL framework that recalibrates auxiliary data losses through density ratio weighting to obtain reliable uncertainty estimates for sample selection. Extensive experiments show that AGBAL consistently outperforms existing approaches without auxiliary data across diverse synthetic and real-world datasets.


On Traceability in ℓp Stochastic Convex Optimization

Neural Information Processing Systems

In this paper, we investigate the necessity of traceability for accurate learning in stochastic convex optimization (SCO) under ℓp geometries. Informally, we say a learning algorithm is m-traceable if, by analyzing its output, it is possible to identify at least m of its training samples. Our main results uncover a fundamental tradeoff between traceability and excess risk in SCO. For every p [1,), we establish the existence of an excess risk threshold below which every sample-efficient learner is traceable with the number of samples which is a constant fraction of its training sample. For p [1, 2], this threshold coincides with the best excess risk of differentially private (DP) algorithms, i.e., above this threshold, there exist algorithms that are not traceable, which corresponds to a sharp phase transition. For p (2,), this threshold instead gives novel lower bounds for DP learning, partially closing an open problem in this setup. En route to establishing these results, we prove a sparse variant of the fingerprinting lemma, which is of independent interest to the community.


Just One Layer Norm Guarantees Stable Extrapolation

Neural Information Processing Systems

In spite of their prevalence, the behaviour of Neural Networks when extrapolating far from the training distribution remains poorly understood, with existing results limited to specific cases. In this work, we prove general results--the first of their kind--by applying Neural Tangent Kernel (NTK) theory to analyse infinitelywide neural networks trained until convergence and prove that the inclusion of just one Layer Norm (LN) fundamentally alters the induced NTK, transforming it into a bounded-variance kernel. As a result, the output of an infinitely wide network with at least one LN remains bounded, even on inputs far from the training data. In contrast, we show that a broad class of networks without LN can produce pathologically large outputs for certain inputs. We support these theoretical findings with empirical experiments on finite-width networks, demonstrating that while standard NNs often exhibit uncontrolled growth outside the training domain, a single LN layer effectively mitigates this instability. Finally, we explore real-world implications of this extrapolatory stability, including applications to predicting residue sizes in proteins larger than those seen during training and estimating age from facial images of underrepresented ethnicities absent from the training set.