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 machine learning research


Regularized least squares learning with heavy-tailed noise is minimax optimal

Neural Information Processing Systems

This paper examines the performance of ridge regression in reproducing kernel Hilbert spaces in the presence of noise that exhibits a finite number of higher moments. We establish excess risk bounds consisting of subgaussian and polynomial terms based on the well known integral operator framework. The dominant subgaussian component allows to achieve convergence rates that have previously only been derived under subexponential noise--a prevalent assumption in related work from the last two decades. These rates are optimal under standard eigenvalue decay conditions, demonstrating the asymptotic robustness of regularized least squares against heavy-tailed noise. Our derivations are based on a Fuk-Nagaev inequality for Hilbert-space valued random variables.


a6e072cfc12794cba1e861f57be8f4de-Paper-Conference.pdf

Neural Information Processing Systems

We study a fundamental question of domain generalization: given a family of domains (i.e., data distributions), how many randomly sampled domains do we need to collect data from in order to learn a model that performs reasonably well on every seen and unseen domain in the family? We model this problem in the PAC framework and introduce a new combinatorial measure, which we call the domain shattering dimension. We show that this dimension characterizes the domain sample complexity. Furthermore, we establish a tight quantitative relationship between the domain shattering dimension and the classic VC dimension, demonstrating that every hypothesis class that is learnable in the standard PAC setting is also learnable in our setting.


An Evidence-Based Post-Hoc Adjustment Framework for Anomaly Detection Under Data Contamination

Neural Information Processing Systems

Unsupervised anomaly detection (AD) methods typically assume clean training data, yet real-world datasets often contain undetected or mislabeled anomalies, leading to significant performance degradation. Existing solutions require access to the training pipelines, data or prior knowledge of the proportions of anomalies in the data, limiting their real-world applicability. To address this challenge, we propose EPHAD, a simple yet effective test-time adaptation framework that updates the outputs of AD models trained on contaminated datasets using evidence gathered at test time. Our approach integrates the prior knowledge captured by the AD model trained on contaminated datasets with evidence derived from multimodal foundation models like Contrastive Language-Image Pre-training (CLIP), classical AD methods like the Local Outlier Factor or domain-specific knowledge. We illustrate the intuition behind EPHAD using a synthetic toy example and validate its effectiveness through comprehensive experiments across eight visual AD datasets, twenty-six tabular AD datasets, and a real-world industrial AD dataset. Additionally, we conduct an ablation study to analyse hyperparameter influence and robustness to varying contamination levels, demonstrating the versatility and robustness of EPHAD across diverse AD models and evidence pairs. To ensure reproducibility, our code is publicly available2.


Follow-the-Perturbed-Leader Nearly Achieves Best-of-Both-Worlds for the m-Set Semi-Bandit Problems

Neural Information Processing Systems

We consider a common case of the combinatorial semi-bandit problem, the m-set semi-bandit, where the learner exactly selects m arms from the total d arms. In the adversarial setting, the best regret bound, known to be O( nmd) for time horizon n, is achieved by the well-known Follow-the-Regularized-Leader (FTRL) policy. However, this requires to explicitly compute the arm-selection probabilities via optimizing problems at each time step and sample according to them. This problem can be avoided by the Follow-the-Perturbed-Leader (FTPL) policy, which simply pulls the m arms that rank among the m smallest (estimated) loss with random perturbation. In this paper, we show that FTPL with a Frรฉchet perturbation also enjoys the near optimal regret bound O( nm( p dlog(d) + m5/6)) in the adversarial setting and approaches best-of-both-world regret bounds, i.e., achieves a logarithmic regret for the stochastic setting. Moreover, our lower bounds show that the extra factors are unavoidable with our approach; any improvement would require a fundamentally different and more challenging method.


Spectral Graph Neural Networks are Incomplete on Graphs with a Simple Spectrum

Neural Information Processing Systems

Spectral features are widely incorporated within Graph Neural Networks (GNNs) to improve their expressive power, or their ability to distinguish among nonisomorphic graphs. One popular example is the usage of graph Laplacian eigenvectors for positional encoding in MPNNs and Graph Transformers. The expressive power of such Spectrally-enhanced GNNs (SGNNs) is usually evaluated via the k-WL graph isomorphism test hierarchy and homomorphism counting. Yet, these frameworks align poorly with the graph spectra, yielding limited insight into SGNNs' expressive power. In this paper, we leverage a well-studied paradigm of classifying graphs by their largest eigenvalue multiplicity to introduce an expressivity hierarchy for SGNNs. We then prove that many SGNNs are incomplete even on graphs with distinct eigenvalues. To mitigate this deficiency, we adapt rotation equivariant neural networks to the graph spectra setting, yielding equiEPNN, a novel SGNN that provably improves upon contemporary SGNNs' expressivity on simple spectrum graphs. We then demonstrate that equiEPNN achieves perfect eigenvector canonicalization on ZINC, and performs favorably on image classification on MNIST-Superpixel and graph property regression on ZINC, compared to leading spectral methods.


TopER: Topological Embeddings in Graph Representation Learning

Neural Information Processing Systems

Graph embeddings play a critical role in graph representation learning, allowing machine learning models to explore and interpret graph-structured data. However, existing methods often rely on opaque, high-dimensional embeddings, limiting interpretability and practical visualization. In this work, we introduce Topological Evolution Rate (TopER), a novel, lowdimensional embedding approach grounded in topological data analysis.


Put CASH on Bandits: AMax K-Armed Problem for Automated Machine Learning

Neural Information Processing Systems

The Combined Algorithm Selection and Hyperparameter optimization (CASH) is a challenging resource allocation problem in the field of AutoML. We propose MaxUCB, a max k-armed bandit method to trade off exploring different model classes and conducting hyperparameter optimization. MaxUCB is specifically designed for the light-tailed and bounded reward distributions arising in this setting and, thus, provides an efficient alternative compared to classic max k-armed bandit methods assuming heavy-tailed reward distributions. We theoretically and empirically evaluate our method on four standard AutoML benchmarks demonstrating superior performance over prior approaches.


Normalizing Flows are Capable Models for Continuous Control

Neural Information Processing Systems

Modern reinforcement learning (RL) algorithms have found success by using probabilistic models, such as transformers, energy-based models, and diffusion/flowbased models. To this end, researchers often choose to pay the price of accommodating these models into their algorithms - diffusion models are expressive, but are computationally intensive due to their reliance on solving differential equations, while autoregressive transformer models are scalable but typically require learning discrete representations. Normalizing flows (NFs), by contrast, seem to provide an appealing alternative, as they enable likelihoods and sampling without solving differential equations or autoregressive architectures. However, their potential in RL has received limited attention, partly due to the prevailing belief that normalizing flows lack sufficient expressivity. We show that this is not the case. Building on recent work in NFs, we propose a single NF architecture which integrates seamlessly into RL algorithms, serving as a policy, Q-function, and occupancy measure. Our approach leads to much simpler algorithms, and achieves higher performance in imitation learning, offline, goal conditioned RL and unsupervised RL.1


Instance-Dependent Regret Bounds for Nonstochastic Linear Partial Monitoring

Neural Information Processing Systems

In contrast to the classic formulation of partial monitoring, linear partial monitoring can model infinite outcome spaces, while imposing a linear structure on both the losses and the observations. This setting can be viewed as a generalization of linear bandits where loss and feedback are decoupled in a flexible manner. In this work, we address a nonstochastic (adversarial), finite-actions version of the problem through a simple instance of the exploration-by-optimization method that is amenable to efficient implementation. We derive regret bounds that depend on the game structure in a more transparent manner than previous theoretical guarantees for this paradigm. Our bounds feature instance-specific quantities that reflect the degree of alignment between observations and losses, and resemble known guarantees in the stochastic setting. Notably, they achieve the standard T rate in easy (locally observable) games and T2/3 in hard (globally observable) games, where T is the time horizon. We instantiate these bounds in a selection of old and new partial information settings subsumed by this model, and illustrate that the achieved dependence on the game structure can be tight in interesting cases.


ACCO: Accumulate While You Communicate for Communication-Overlapped Sharded LLMTraining

Neural Information Processing Systems

Training LLMs relies on distributed implementations using multiple GPUs to compute gradients in parallel with sharded optimizers. However, synchronizing gradients in data parallel setups introduces communication overhead that grows with the number of workers, limiting parallelization efficiency. Local optimization algorithms reduce communications but incur high memory costs as they prevent optimizer state sharding, hindering scalability. To address this, we propose ACcumulate while COmmunicate (ACCO), a memory-efficient optimization algorithm for distributed LLM training. By synchronizing delayed gradients while computing new ones, ACCO reduces GPU idle time and supports heterogeneous hardware. To mitigate the convergence issues caused by delayed updates, we introduce a novel technique ensuring training dynamics align with standard distributed optimization. Compared to ZeRO-1, our approach is significantly faster and scales effectively across heterogeneous hardware.