ICML 2024 论文列表

Randomized Smoothing (RS) is currently a scalable certified defense method providing robustness certification against adversarial examples. Although significant progress has been achieved in providing defenses against $\ell_p$ adversaries, the interaction between the smoothing distribution and the robustness certification still remains vague. In this work, we comprehensively study the effect of two families of distributions, named Exponential Standard Gaussian (ESG) and Exponential General Gaussian (EGG) distributions, on Randomized Smoothing and Double Sampling Randomized Smoothing (DSRS). We derive an analytic formula for ESG's certified radius, which converges to the origin formula of RS as the dimension $d$ increases. Additionally, we prove that EGG can provide tighter constant factors than DSRS in providing $\Omega(\sqrt{d})$ lower bounds of $\ell_2$ certified radius, and thus further addresses the curse of dimensionality in RS. Our experiments on real-world datasets confirm our theoretical analysis of the ESG distributions, that they provide almost the same certification under different exponents $\eta$ for both RS and DSRS. In addition, EGG brings a significant improvement to the DSRS certification, but the mechanism can be different when the classifier properties are different. Compared to the primitive DSRS, the increase in certified accuracy provided by EGG is prominent, up to 6.4% on ImageNet.

Most works studying representation learning focus only on classification and neglect regression. Yet, the learning objectives and, therefore, the representation topologies of the two tasks are fundamentally different: classification targets class separation, leading to disconnected representations, whereas regression requires ordinality with respect to the target, leading to continuous representations. We thus wonder how the effectiveness of a regression representation is influenced by its topology, with evaluation based on the Information Bottleneck (IB) principle. The IB principle is an important framework that provides principles for learning effective representations. We establish two connections between it and the topology of regression representations. The first connection reveals that a lower intrinsic dimension of the feature space implies a reduced complexity of the representation $Z$. This complexity can be quantified as the conditional entropy of $Z$ on the target $Y$, and serves as an upper bound on the generalization error. The second connection suggests a feature space that is topologically similar to the target space will better align with the IB principle. Based on these two connections, we introduce PH-Reg, a regularizer specific to regression that matches the intrinsic dimension and topology of the feature space with the target space. Experiments on synthetic and real-world regression tasks demonstrate the benefits of PH-Reg. Code: https://github.com/needylove/PH-Reg.

Our goal is to $\textit{efficiently}$ discover a compact set of temporal logic rules to explain irregular events of interest. We introduce a neural-symbolic rule induction framework within the temporal point process model. The negative log-likelihood is the loss that guides the learning, where the explanatory logic rules and their weights are learned end-to-end in a $\textit{differentiable}$ way. Specifically, predicates and logic rules are represented as $\textit{vector embeddings}$, where the predicate embeddings are fixed and the rule embeddings are trained via gradient descent to obtain the most appropriate compositional representations of the predicate embeddings. To make the rule learning process more efficient and flexible, we adopt a $\textit{sequential covering algorithm}$, which progressively adds rules to the model and removes the event sequences that have been explained until all event sequences have been covered. All the found rules will be fed back to the models for a final rule embedding and weight refinement. Our approach showcases notable efficiency and accuracy across synthetic and real datasets, surpassing state-of-the-art baselines by a wide margin in terms of efficiency.

Zhang et al. (ICML 2021, PLMR 139, pp. 12447–12457) introduced probabilistic generating circuits (PGCs) as a probabilistic model to unify probabilistic circuits (PCs) and determinantal point processes (DPPs). At a first glance, PGCs store a distribution in a very different way, they compute the probability generating polynomial instead of the probability mass function and it seems that this is the main reason why PGCs are more powerful than PCs or DPPs. However, PGCs also allow for negative weights, whereas classical PCs assume that all weights are nonnegative. One main insight of this work is that the negative weights are the cause for the power of PGCs and not the different representation. PGCs are PCs in disguise: we show how to transform any PGC on binary variables into a PC with negative weights with only polynomial blowup. PGCs were defined by Zhang et al. only for binary random variables. As our second main result, we show that there is a good reason for this: we prove that PGCs for categorical variables with larger image size do not support tractable marginalization unless NP=P. On the other hand, we show that we can model categorical variables with larger image size as PC with negative weights computing set-multilinear polynomials. These allow for tractable marginalization. In this sense, PCs with negative weights strictly subsume PGCs.

In this manuscript, we investigate the problem of how two-layer neural networks learn features from data, and improve over the kernel regime, after being trained with a single gradient descent step. Leveraging the insight from (Ba et al., 2022), we model the trained network by a spiked Random Features (sRF) model. Further building on recent progress on Gaussian universality (Dandi et al., 2023), we provide an exact asymptotic description of the generalization error of the sRF in the high-dimensional limit where the number of samples, the width, and the input dimension grow at a proportional rate. The resulting characterization for sRFs also captures closely the learning curves of the original network model. This enables us to understand how adapting to the data is crucial for the network to efficiently learn non-linear functions in the direction of the gradient - where at initialization it can only express linear functions in this regime.

Neural Temporal Point Processes (TPPs) have emerged as the primary framework for predicting sequences of events that occur at irregular time intervals, but their sequential nature can hamper performance for long-horizon forecasts. To address this, we introduce a novel approach that incorporates a diffusion generative model. The model facilitates sequence-to-sequence prediction, allowing multi-step predictions based on historical event sequences. In contrast to previous approaches, our model directly learns the joint probability distribution of types and inter-arrival times for multiple events. The model is composed of two diffusion processes, one for the time intervals and one for the event types. These processes interact through their respective denoising functions, which can take as input intermediate representations from both processes, allowing the model to learn complex interactions. We demonstrate that our proposal outperforms state-of-the-art baselines for long-horizon forecasting of TPPs.

We study the problem of learning Single-Index Models under the $L_2^2$ loss in the agnostic model. We give an efficient learning algorithm, achieving a constant factor approximation to the optimal loss, that succeeds under a range of distributions (including log-concave distributions) and a broad class of monotone and Lipschitz link functions. This is the first efficient constant factor approximate agnostic learner, even for Gaussian data and for any nontrivial class of link functions. Prior work for the case of unknown link function either works in the realizable setting or does not attain constant factor approximation. The main technical ingredient enabling our algorithm and analysis is a novel notion of a local error bound in optimization that we term *alignment sharpness* and that may be of broader interest.

The consistency of a learning method is usually established under the assumption that the observations are a realization of an independent and identically distributed (i.i.d.) or mixing process. Yet, kernel methods such as support vector machines (SVMs), Gaussian processes, or conditional kernel mean embeddings (CKMEs) all give excellent performance under sampling schemes that are obviously non-i.i.d., such as when data comes from a dynamical system. We propose the new notion of *empirical weak convergence (EWC)* as a general assumption explaining such phenomena for kernel methods. It assumes the existence of a random asymptotic data distribution and is a strict weakening of previous assumptions in the field. Our main results then establish consistency of SVMs, kernel mean embeddings, and general Hilbert-space valued empirical expectations with EWC data. Our analysis holds for both finite- and infinite-dimensional outputs, as we extend classical results of statistical learning to the latter case. In particular, it is also applicable to CKMEs. Overall, our results open new classes of processes to statistical learning and can serve as a foundation for a theory of learning beyond i.i.d. and mixing.

The recent theoretical analysis of deep neural networks in their infinite-width limits has deepened our understanding of initialisation, feature learning, and training of those networks, and brought new practical techniques for finding appropriate hyperparameters, learning network weights, and performing inference. In this paper, we broaden this line of research by showing that this infinite-width analysis can be extended to the Jacobian of a deep neural network. We show that a multilayer perceptron (MLP) and its Jacobian at initialisation jointly converge to a Gaussian process (GP) as the widths of the MLP's hidden layers go to infinity and characterise this GP. We also prove that in the infinite-width limit, the evolution of the MLP under the so-called robust training (i.e., training with a regulariser on the Jacobian) is described by a linear first-order ordinary differential equation that is determined by a variant of the Neural Tangent Kernel. We experimentally show the relevance of our theoretical claims to wide finite networks, and empirically analyse the properties of kernel regression solution to obtain an insight into Jacobian regularisation.

We propose an approach to do learning in Gaussian factor graphs. We treat all relevant quantities (inputs, outputs, parameters, activations) as random variables in a graphical model, and view training and prediction as inference problems with different observed nodes. Our experiments show that these problems can be efficiently solved with belief propagation (BP), whose updates are inherently local, presenting exciting opportunities for distributed and asynchronous training. Our approach can be scaled to deep networks and provides a natural means to do continual learning: use the BP-estimated posterior of the current task as a prior for the next. On a video denoising task we demonstrate the benefit of learnable parameters over a classical factor graph approach and we show encouraging performance of deep factor graphs for continual image classification.

Instrumental variable (IV) regression can be approached through its formulation in terms of conditional moment restrictions (CMR). Building on variants of the generalized method of moments, most CMR estimators are implicitly based on approximating the population data distribution via reweightings of the empirical sample. While for large sample sizes, in the independent identically distributed (IID) setting, reweightings can provide sufficient flexibility, they might fail to capture the relevant information in presence of corrupted data or data prone to adversarial attacks. To address these shortcomings, we propose the Sinkhorn Method of Moments, an optimal transport-based IV estimator that takes into account the geometry of the data manifold through data-derivative information. We provide a simple plug-and-play implementation of our method that performs on par with related estimators in standard settings but improves robustness against data corruption and adversarial attacks.

The behavior of a GP regression depends on the choice of covariance function. Stationary covariance functions are preferred in machine learning applications. However, (non-periodic) stationary covariance functions are always mean reverting and can therefore exhibit pathological behavior when applied to data that does not relax to a fixed global mean value. In this paper we show that it is possible to use improper GP priors with infinite variance to define processes that are stationary but not mean reverting. To this aim, we use of non-positive kernels that can only be defined in this limit regime. The resulting posterior distributions can be computed analytically and it involves a simple correction of the usual formulas. The main contribution of the paper is the introduction of a large family of smooth non-reverting covariance functions that closely resemble the kernels commonly used in the GP literature (e.g. squared exponential and Matérn class). By analyzing both synthetic and real data, we demonstrate that these non-positive kernels solve some known pathologies of mean reverting GP regression while retaining most of the favorable properties of ordinary smooth stationary kernels.

To enable closed form conditioning, a common assumption in Gaussian process (GP) regression is independent and identically distributed Gaussian observation noise. This strong and simplistic assumption is often violated in practice, which leads to unreliable inferences and uncertainty quantification. Unfortunately, existing methods for robustifying GPs break closed-form conditioning, which makes them less attractive to practitioners and significantly more computationally expensive. In this paper, we demonstrate how to perform provably robust and conjugate Gaussian process (RCGP) regression at virtually no additional cost using generalised Bayesian inference. RCGP is particularly versatile as it enables exact conjugate closed form updates in all settings where standard GPs admit them. To demonstrate its strong empirical performance, we deploy RCGP for problems ranging from Bayesian optimisation to sparse variational Gaussian processes.

Safe deployment of AI models requires proactive detection of failures to prevent costly errors. To this end, we study the important problem of detecting failures in deep regression models. Existing approaches rely on epistemic uncertainty estimates or inconsistency w.r.t the training data to identify failure. Interestingly, we find that while uncertainties are necessary they are insufficient to accurately characterize failure in practice. Hence, we introduce PAGER (Principled Analysis of Generalization Errors in Regressors), a framework to systematically detect and characterize failures in deep regressors. Built upon the principle of anchored training in deep models, PAGER unifies both epistemic uncertainty and complementary manifold non-conformity scores to accurately organize samples into different risk regimes.

We develop a novel probabilistic model for interpersonal coordination as a latent phenomenon explaining statistical temporal influence between multiple components in a system. For example, the state of one person can influence that of another at a later time, as indicated by their observed behaviors. We characterize coordination as the degree to which the distributions for such states at one time point are merged for the next salient time point. We evaluate our model in the context of three-person teams executing a virtual search and rescue (SAR) mission. We first use synthetic data to confirm that our technical definition of coordination is consistent with expectations and that we can recover generated coordination despite noise. We then show that captured coordination can be predictive of team performance on real data. Here we use speech vocalics and semantics to infer coordination for 36 teams carrying out two successive SAR missions. In two different datasets, we find that coordination is generally predictive of team score for the second mission, but not for the first, where teams are largely learning to play the game. In addition, we found that including a semantic modality improves prediction in some scenarios. This shows that our intuitive technical definition can capture useful explanatory aspects of team behavior.

Gaussian process latent variable models (GPLVMs) are a versatile family of unsupervised learning models commonly used for dimensionality reduction. However, common challenges in modeling data with GPLVMs include inadequate kernel flexibility and improper selection of the projection noise, leading to a type of model collapse characterized by vague latent representations that do not reflect the underlying data structure. This paper addresses these issues by, first, theoretically examining the impact of projection variance on model collapse through the lens of a linear GPLVM. Second, we tackle model collapse due to inadequate kernel flexibility by integrating the spectral mixture (SM) kernel and a differentiable random Fourier feature (RFF) kernel approximation, which ensures computational scalability and efficiency through off-the-shelf automatic differentiation tools for learning the kernel hyperparameters, projection variance, and latent representations within the variational inference framework. The proposed GPLVM, named *advised*RFLVM, is evaluated across diverse datasets and consistently outperforms various salient competing models, including state-of-the-art variational autoencoders (VAEs) and other GPLVM variants, in terms of informative latent representations and missing data imputation.

While the great capability of Transformers significantly boosts prediction accuracy, it could also yield overconfident predictions and require calibrated uncertainty estimation, which can be commonly tackled by Gaussian processes (GPs). Existing works apply GPs with symmetric kernels under variational inference to the attention kernel; however, omitting the fact that attention kernels are in essence asymmetric. Moreover, the complexity of deriving the GP posteriors remains high for large-scale data. In this work, we propose Kernel-Eigen Pair Sparse Variational Gaussian Processes (KEP-SVGP) for building uncertainty-aware self-attention where the asymmetry of attention kernels is tackled by Kernel SVD (KSVD) and a reduced complexity is acquired. Through KEP-SVGP, i) the SVGP pair induced by the two sets of singular vectors from KSVD w.r.t. the attention kernel fully characterizes the asymmetry; ii) using only a small set of adjoint eigenfunctions from KSVD, the derivation of SVGP posteriors can be based on the inversion of a diagonal matrix containing singular values, contributing to a reduction in time complexity; iii) an evidence lower bound is derived so that variational parameters and network weights can be optimized with it. Experiments verify our excellent performances and efficiency on in-distribution, distribution-shift and out-of-distribution benchmarks.

We present a novel perspective on goal-conditioned reinforcement learning by framing it within the context of denoising diffusion models. Analogous to the diffusion process, where Gaussian noise is used to create random trajectories that walk away from the data manifold, we construct trajectories that move away from potential goal states. We then learn a goal-conditioned policy to reverse these deviations, analogous to the score function. This approach, which we call Merlin, can reach specified goals from arbitrary initial states without learning a separate value function. In contrast to recent works utilizing diffusion models in offline RL, Merlin stands out as the first method to perform diffusion in the state space, requiring only one "denoising" iteration per environment step. We experimentally validate our approach in various offline goal-reaching tasks, demonstrating substantial performance enhancements compared to state-of-the-art methods while improving computational efficiency over other diffusion-based RL methods by an order of magnitude. Our results suggest that this perspective on diffusion for RL is a simple and scalable approach for sequential decision making.

Variational logistic regression is a popular method for approximate Bayesian inference seeing wide-spread use in many areas of machine learning including: Bayesian optimization, reinforcement learning and multi-instance learning to name a few. However, due to the intractability of the Evidence Lower Bound, authors have turned to the use of Monte Carlo, quadrature or bounds to perform inference, methods which are costly or give poor approximations to the true posterior. In this paper we introduce a new bound for the expectation of softplus function and subsequently show how this can be applied to variational logistic regression and Gaussian process classification. Unlike other bounds, our proposal does not rely on extending the variational family, or introducing additional parameters to ensure the bound is tight. In fact, we show that this bound is tighter than the state-of-the-art, and that the resulting variational posterior achieves state-of-the-art performance, whilst being significantly faster to compute than Monte-Carlo methods.