论文检索

Probabilistic Methods/Gaussian Processes

Kaiwen Wu, Kyurae Kim, Roman Garnett, Jacob Gardner

A recent development in Bayesian optimization is the use of local optimization strategies, which can deliver strong empirical performance on high-dimensional problems compared to traditional global strategies. The "folk wisdom" in the literature is that the focus on local optimization sidesteps the curse of dimensionality; however, little is known concretely about the expected behavior or convergence of Bayesian local optimization routines. We first study the behavior of the local approach, and find that the statistics of individual local solutions of Gaussian process sample paths are surprisingly good compared to what we would expect to recover from global methods. We then present the first rigorous analysis of such a Bayesian local optimization algorithm recently proposed by Müller et al. (2021), and derive convergence rates in both the noisy and noiseless settings.

Tianxiang Gao, Xiaokai Huo, Hailiang Liu, Hongyang Gao

Neural networks with wide layers have attracted significant attention due to their equivalence to Gaussian processes, enabling perfect fitting of training data while maintaining generalization performance, known as benign overfitting. However, existing results mainly focus on shallow or finite-depth networks, necessitating a comprehensive analysis of wide neural networks with infinite-depth layers, such as neural ordinary differential equations (ODEs) and deep equilibrium models (DEQs). In this paper, we specifically investigate the deep equilibrium model (DEQ), an infinite-depth neural network with shared weight matrices across layers. Our analysis reveals that as the width of DEQ layers approaches infinity, it converges to a Gaussian process, establishing what is known as the Neural Network and Gaussian Process (NNGP) correspondence. Remarkably, this convergence holds even when the limits of depth and width are interchanged, which is not observed in typical infinite-depth Multilayer Perceptron (MLP) networks. Furthermore, we demonstrate that the associated Gaussian vector remains non-degenerate for any pairwise distinct input data, ensuring a strictly positive smallest eigenvalue of the corresponding kernel matrix using the NNGP kernel. These findings serve as fundamental elements for studying the training and generalization of DEQs, laying the groundwork for future research in this area.

Deep Learning/Algorithms

Darshil Doshi, Tianyu He, Andrey Gromov

Deep neural networks are notorious for defying theoretical treatment. However, when the number of parameters in each layer tends to infinity, the network function is a Gaussian process (GP) and quantitatively predictive description is possible. Gaussian approximation allows one to formulate criteria for selecting hyperparameters, such as variances of weights and biases, as well as the learning rate. These criteria rely on the notion of criticality defined for deep neural networks. In this work we describe a new practical way to diagnose criticality. We introduce *partial Jacobians* of a network, defined as derivatives of preactivations in layer $l$ with respect to preactivations in layer $l_0\leq l$. We derive recurrence relations for the norms of partial Jacobians and utilize these relations to analyze criticality of deep fully connected neural networks with LayerNorm and/or residual connections. We derive and implement a simple and cheap numerical test that allows one to select optimal initialization for a broad class of deep neural networks; containing fully connected, convolutional and normalization layers. Using these tools we show quantitatively that proper stacking of the LayerNorm (applied to preactivations) and residual connections leads to an architecture that is critical for any initialization. Finally, we apply our methods to analyze ResNet and MLP-Mixer architectures; demonstrating the everywhere-critical regime.

Optimization

Yueming LYU

Black-box optimization has gained great attention for its success in recent applications. However, scaling up to high-dimensional problems with good query efficiency remains challenging. This paper proposes a novel Rank-1 Lattice Targeted Sampling (RLTS) technique to address this issue. Our RLTS benefits from random rank-1 lattice Quasi-Monte Carlo, which enables us to perform fast local exact Gaussian processes (GP) training and inference with $O(n \log n)$ complexity w.r.t. $n$ batch samples. Furthermore, we developed a fast coordinate searching method with $O(n \log n)$ time complexity for fast targeted sampling. The fast computation enables us to plug our RLTS into the sampling phase of stochastic optimization methods. This improves the query efficiency while scaling up to higher dimensional problems than Bayesian optimization. Moreover, to construct rank-1 lattices efficiently, we proposed a closed-form construction. Extensive experiments on challenging benchmark test functions and black-box prompt fine-tuning for large language models demonstrate the query efficiency of our RLTS technique.

Miscellaneous Aspects of Machine Learning/Transfer, Multitask and Meta-learning

Yizhou Zhang, Jingchao Ni, Wei Cheng, Zhengzhang Chen, Liang Tong, Haifeng Chen, Yan Liu

Meta-learning enables quick adaptation of machine learning models to new tasks with limited data. While tasks could come from varying distributions in reality, most of the existing meta-learning methods consider both training and testing tasks as from the same uni-component distribution, overlooking two critical needs of a practical solution: (1) the various sources of tasks may compose a multi-component mixture distribution, and (2) novel tasks may come from a distribution that is unseen during meta-training. In this paper, we demonstrate these two challenges can be solved jointly by modeling the density of task instances. We develop a meta-training framework underlain by a novel Hierarchical Gaussian Mixture based Task Generative Model (HTGM). HTGM extends the widely used empirical process of sampling tasks to a theoretical model, which learns task embeddings, fits the mixture distribution of tasks, and enables density-based scoring of novel tasks. The framework is agnostic to the encoder and scales well with large backbone networks. The model parameters are learned end-to-end by maximum likelihood estimation via an Expectation-Maximization (EM) algorithm. Extensive experiments on benchmark datasets indicate the effectiveness of our method for both sample classification and novel task detection.

Deep Learning/Sequential Models, Time series

Dror Freirich, Tomer Michaeli, Ron Meir

Many practical settings call for the reconstruction of temporal signals from corrupted or missing data. Classic examples include decoding, tracking, signal enhancement and denoising. Since the reconstructed signals are ultimately viewed by humans, it is desirable to achieve reconstructions that are pleasing to human perception.Mathematically, perfect perceptual-quality is achieved when the distribution of restored signals is the same as that of natural signals, a requirement which has been heavily researched in static estimation settings (i.e. when a whole signal is processed at once). Here, we study the problem of optimal causal filtering under a perfect perceptual-quality constraint, which is a task of fundamentally different nature. Specifically, we analyze a Gaussian Markov signal observed through a linear noisy transformation. In the absence of perceptual constraints, the Kalman filter is known to be optimal in the MSE sense for this setting. Here, we show that adding the perfect perceptual quality constraint (i.e. the requirement of temporal consistency), introduces a fundamental dilemma whereby the filter may have to ``knowingly'' ignore new information revealed by the observations in order to conform to its past decisions. This often comes at the cost of a significant increase in the MSE (beyond that encountered in static settings). Our analysis goes beyond the classic innovation process of the Kalman filter, and introduces the novel concept of an unutilized information process. Using this tool, we present a recursive formula for perceptual filters, and demonstrate the qualitative effects of perfect perceptual-quality estimation on a video reconstruction problem.

Optimization/Zero-order and Black-box Optimization

Sebastian Tay, Chuan Sheng Foo, Daisuke Urano, Richalynn Leong, Bryan Kian Hsiang Low

We introduce the problem of Bayesian optimization with cost-varying variable subsets (BOCVS) where in each iteration, the learner chooses a subset of query variables and specifies their values while the rest are randomly sampled. Each chosen subset has an associated cost. This presents the learner with the novel challenge of balancing between choosing more informative subsets for more directed learning versus leaving some variables to be randomly sampled to reduce incurred costs. This paper presents a novel Gaussian process upper confidence bound-based algorithm for solving the BOCVS problem that is provably no-regret. We analyze how the availability of cheaper control sets helps in exploration and reduces overall regret. We empirically show that our proposed algorithm can find significantly better solutions than comparable baselines with the same budget.

Yu Cao, Jingrun Chen, Yixin Luo, Xiang ZHOU

The diffusion model has shown remarkable success in computer vision, but it remains unclear whether the ODE-based probability flow or the SDE-based diffusion model is more superior and under what circumstances. Comparing the two is challenging due to dependencies on data distributions, score training, and other numerical issues. In this paper, we study the problem mathematically for two limiting scenarios: the zero diffusion (ODE) case and the large diffusion case. We first introduce a pulse-shape error to perturb the score function and analyze error accumulation of sampling quality, followed by a thorough analysis for generalization to arbitrary error. Our findings indicate that when the perturbation occurs at the end of the generative process, the ODE model outperforms the SDE model with a large diffusion coefficient. However, when the perturbation occurs earlier, the SDE model outperforms the ODE model, and we demonstrate that the error of sample generation due to such a pulse-shape perturbation is exponentially suppressed as the diffusion term's magnitude increases to infinity. Numerical validation of this phenomenon is provided using Gaussian, Gaussian mixture, and Swiss roll distribution, as well as realistic datasets like MNIST and CIFAR-10.

Reinforcement Learning/Deep RL

Suyoung Lee, Myungsik Cho, Youngchul Sung

Meta-reinforcement learning (meta-RL) techniques have demonstrated remarkable success in generalizing deep reinforcement learning across a range of tasks. Nevertheless, these methods often struggle to generalize beyond tasks with parametric variations. To overcome this challenge, we propose Subtask Decomposition and Virtual Training (SDVT), a novel meta-RL approach that decomposes each non-parametric task into a collection of elementary subtasks and parameterizes the task based on its decomposition. We employ a Gaussian mixture VAE to meta-learn the decomposition process, enabling the agent to reuse policies acquired from common subtasks. Additionally, we propose a virtual training procedure, specifically designed for non-parametric task variability, which generates hypothetical subtask compositions, thereby enhancing generalization to previously unseen subtask compositions. Our method significantly improves performance on the Meta-World ML-10 and ML-45 benchmarks, surpassing current state-of-the-art techniques.

Applications/Language, Speech and Dialog

Yuanzhi Wang, Yong Li, Zhen Cui

Human multimodal emotion recognition (MER) aims to perceive and understand human emotions via various heterogeneous modalities, such as language, vision, and acoustic. Compared with unimodality, the complementary information in the multimodalities facilitates robust emotion understanding. Nevertheless, in real-world scenarios, the missing modalities hinder multimodal understanding and result in degraded MER performance. In this paper, we propose an Incomplete Multimodality-Diffused emotion recognition (IMDer) method to mitigate the challenge of MER under incomplete multimodalities. To recover the missing modalities, IMDer exploits the score-based diffusion model that maps the input Gaussian noise into the desired distribution space of the missing modalities and recovers missing data abided by their original distributions. Specially, to reduce semantic ambiguity between the missing and the recovered modalities, the available modalities are embedded as the condition to guide and refine the diffusion-based recovering process. In contrast to previous work, the diffusion-based modality recovery mechanism in IMDer allows to simultaneously reach both distribution consistency and semantic disambiguation. Feature visualization of the recovered modalities illustrates the consistent modality-specific distribution and semantic alignment. Besides, quantitative experimental results verify that IMDer obtains state-of-the-art MER accuracy under various missing modality patterns.

Optimization/Zero-order and Black-box Optimization

Zhongxiang Dai, Gregory Kang Ruey Lau, Arun Verma, YAO SHU, Bryan Kian Hsiang Low, Patrick Jaillet

Kernelized bandits, also known as Bayesian optimization (BO), has been a prevalent method for optimizing complicated black-box reward functions. Various BO algorithms have been theoretically shown to enjoy upper bounds on their cumulative regret which are sub-linear in the number $T$ of iterations, and a regret lower bound of $\Omega(\sqrt{T})$ has been derived which represents the unavoidable regrets for any classical BO algorithm. Recent works on quantum bandits have shown that with the aid of quantum computing, it is possible to achieve tighter regret upper bounds better than their corresponding classical lower bounds. However, these works are restricted to either multi-armed or linear bandits, and are hence not able to solve sophisticated real-world problems with non-linear reward functions. To this end, we introduce the quantum-Gaussian process-upper confidence bound (Q-GP-UCB) algorithm. To the best of our knowledge, our Q-GP-UCB is the first BO algorithm able to achieve a regret upper bound of $\mathcal{O}(\text{poly}\log T)$, which is significantly smaller than its regret lower bound of $\Omega(\sqrt{T})$ in the classical setting. Moreover, thanks to our novel analysis of the confidence ellipsoid, our Q-GP-UCB with the linear kernel achieves a smaller regret than the quantum linear UCB algorithm from the previous work. We use simulations, as well as an experiment using a real quantum computer, to verify that the theoretical quantum speedup achieved by our Q-GP-UCB is also potentially relevant in practice.

Miscellaneous Aspects of Machine Learning/Transfer, Multitask and Meta-learning

Tianjun Ke, Haoqun Cao, Zenan Ling, Feng Zhou

Meta-learning has demonstrated promising results in few-shot classification (FSC) by learning to solve new problems using prior knowledge. Bayesian methods are effective at characterizing uncertainty in FSC, which is crucial in high-risk fields. In this context, the logistic-softmax likelihood is often employed as an alternative to the softmax likelihood in multi-class Gaussian process classification due to its conditional conjugacy property. However, the theoretical property of logistic-softmax is not clear and previous research indicated that the inherent uncertainty of logistic-softmax leads to suboptimal performance. To mitigate these issues, we revisit and redesign the logistic-softmax likelihood, which enables control of the \textit{a priori} confidence level through a temperature parameter. Furthermore, we theoretically and empirically show that softmax can be viewed as a special case of logistic-softmax and logistic-softmax induces a larger family of data distribution than softmax. Utilizing modified logistic-softmax, we integrate the data augmentation technique into the deep kernel based Gaussian process meta-learning framework, and derive an analytical mean-field approximation for task-specific updates. Our approach yields well-calibrated uncertainty estimates and achieves comparable or superior results on standard benchmark datasets. Code is publicly available at \url{https://github.com/keanson/revisit-logistic-softmax}.

Probabilistic Methods/Gaussian Processes

Jonathan Schmidt, Philipp Hennig, Jörg Nick, Filip Tronarp

Inference and simulation in the context of high-dimensional dynamical systems remain computationally challenging problems.Some form of dimensionality reduction is required to make the problem tractable in general.In this paper, we propose a novel approximate Gaussian filtering and smoothing methodwhich propagates low-rank approximations of the covariance matrices.This is accomplished by projecting the Lyapunov equations associated with the prediction step to a manifold of low-rank matrices,which are then solved by a recently developed, numerically stable, dynamical low-rank integrator.Meanwhile, the update steps are made tractable by noting that the covariance update only transforms the column space of the covariance matrix, which is low-rank by construction.The algorithm differentiates itself from existing ensemble-based approaches in thatthe low-rank approximations of the covariance matrices are deterministic, rather than stochastic.Crucially, this enables the method to reproduce the exact Kalman filter as the low-rank dimension approaches the true dimensionality of the problem.Our method reduces computational complexity from cubic (for the Kalman filter) to quadratic in the state-space size in the worst-case, and can achieve linear complexity if the state-space model satisfies certain criteria.Through a set of experiments in classical data-assimilation and spatio-temporal regression, we show that the proposed method consistently outperforms the ensemble-based methods in terms of error in the mean and covariance with respect to the exact Kalman filter. This comes at no additional cost in terms of asymptotic computational complexity.

Applications/Neuroscience, Cognitive Science

David Liu, Mate Lengyel

Neural spiking activity is generally variable, non-stationary, and exhibits complex dependencies on covariates, such as sensory input or behavior. These dependencies have been proposed to be signatures of specific computations, and so characterizing them with quantitative rigor is critical for understanding neural computations. Approaches based on point processes provide a principled statistical framework for modeling neural spiking activity. However, currently, they only allow the instantaneous mean, but not the instantaneous variability, of responses to depend on covariates. To resolve this limitation, we propose a scalable Bayesian approach generalizing modulated renewal processes using sparse variational Gaussian processes. We leverage pathwise conditioning for computing nonparametric priors over conditional interspike interval distributions and rely on automatic relevance determination to detect lagging interspike interval dependencies beyond renewal order. After systematically validating our method on synthetic data, we apply it to two foundational datasets of animal navigation: head direction cells in freely moving mice and hippocampal place cells in rats running along a linear track. Our model exhibits competitive or better predictive power compared to state-of-the-art baselines, and outperforms them in terms of capturing interspike interval statistics. These results confirm the importance of modeling covariate-dependent spiking variability, and further analyses of our fitted models reveal rich patterns of variability modulation beyond the temporal resolution of flexible count-based approaches.

Applications/Physics

Fabien Casenave, Brian Staber, Xavier Roynard

When learning simulations for modeling physical phenomena in industrial designs, geometrical variabilities are of prime interest. While classical regression techniques prove effective for parameterized geometries, practical scenarios often involve the absence of shape parametrization during the inference stage, leaving us with only mesh discretizations as available data. Learning simulations from such mesh-based representations poses significant challenges, with recent advances relying heavily on deep graph neural networks to overcome the limitations of conventional machine learning approaches. Despite their promising results, graph neural networks exhibit certain drawbacks, including their dependency on extensive datasets and limitations in providing built-in predictive uncertainties or handling large meshes. In this work, we propose a machine learning method that do not rely on graph neural networks. Complex geometrical shapes and variations with fixed topology are dealt with using well-known mesh morphing onto a common support, combined with classical dimensionality reduction techniques and Gaussian processes. The proposed methodology can easily deal with large meshes without the need for explicit shape parameterization and provides crucial predictive uncertainties, which are essential for informed decision-making. In the considered numerical experiments, the proposed method is competitive with respect to existing graph neural networks, regarding training efficiency and accuracy of the predictions.

Optimization/Zero-order and Black-box Optimization

Shogo Iwazaki, Shion Takeno, Tomohiko Tanabe, Mitsuru Irie

Real-world optimization problems often require black-box optimization with observation failure, where we can obtain the objective function value if we succeed, otherwise, we can only obtain a fact of failure. Moreover, this failure region can be complex by several latent constraints, whose number is also unknown. For this problem, we propose a failure-aware Gaussian process upper confidence bound (F-GP-UCB), which only requires a mild assumption for the observation failure that an optimal solution lies on an interior of a feasible region. Furthermore, we show that the number of successful observations grows linearly, by which we provide the first regret upper bounds and the convergence of F-GP-UCB. We demonstrate the effectiveness of F-GP-UCB in several benchmark functions, including the simulation function motivated by material synthesis experiments.

Deep Learning/Generative Models and Autoencoders

EUN BI YOON, Keehun Park, Sungwoong Kim, Sungbin Lim

Investigating the optimal stochastic process beyond Gaussian for noise injection in a score-based generative model remains an open question. Brownian motion is a light-tailed process with continuous paths, which leads to a slow convergence rate for the Number of Function Evaluation (NFE). Recent studies have shown that diffusion models suffer from mode-collapse issues on imbalanced data.In order to overcome the limitations of Brownian motion, we introduce a novel score-based generative model referred to as Lévy-Itō Model (LIM). This model utilizes isotropic $\alpha$-stable Lévy processes. We first derive an exact reverse-time stochastic differential equation driven by the Lévy process and develop the corresponding fractional denoising score matching. The proposed generative model takes advantage of the heavy-tailed properties of the Lévy process. Our experimental results show LIM allows for faster and more diverse sampling while maintaining high fidelity compared to existing diffusion models across various image datasets such as CIFAR10, CelebA, and imbalanced dataset CIFAR10LT. Comparing our results to those of DDPM with 3.21 Fréchet Inception Distance (FID) and 0.6437 Recall on the CelebA dataset, we achieve 1.58 FID and 0.7006 Recall using the same architecture. LIM shows the best performance in NFE 500 with $2\times$ faster total wall-clock time than the baseline.

Probabilistic Methods/Structure Learning

Enrico Giudice, Jack Kuipers, Giusi Moffa

Gaussian Process Networks (GPNs) are a class of directed graphical models which employ Gaussian processes as priors for the conditional expectation of each variable given its parents in the network. The model allows the description of continuous joint distributions in a compact but flexible manner with minimal parametric assumptions on the dependencies between variables. Bayesian structure learning of GPNs requires computing the posterior over graphs of the network and is computationally infeasible even in low dimensions. This work implements Monte Carlo and Markov Chain Monte Carlo methods to sample from the posterior distribution of network structures. As such, the approach follows the Bayesian paradigm, comparing models via their marginal likelihood and computing the posterior probability of the GPN features. Simulation studies show that our method outperforms state-of-the-art algorithms in recovering the graphical structure of the network and provides an accurate approximation of its posterior distribution.

Theory/Reinforcement Learning and Planning

Bhavya, Lenart Treven, Cansu Sancaktar, Sebastian Blaes, Stelian Coros, Andreas Krause

Reinforcement learning algorithms commonly seek to optimize policies for solving one particular task. How should we explore an unknown dynamical system such that the estimated model allows us to solve multiple downstream tasks in a zero-shot manner? In this paper, we address this challenge, by developing an algorithm -- OPAX -- for active exploration. OPAX uses well-calibrated probabilistic models to quantify the epistemic uncertainty about the unknown dynamics. It optimistically---w.r.t. to plausible dynamics---maximizes the information gain between the unknown dynamics and state observations. We show how the resulting optimization problem can be reduced to an optimal control problem that can be solved at each episode using standard approaches. We analyze our algorithm for general models, and, in the case of Gaussian process dynamics, we give a sample complexity bound andshow that the epistemic uncertainty converges to zero. In our experiments, we compare OPAX with other heuristic active exploration approaches on several environments. Our experiments show that OPAX is not only theoretically sound but also performs well for zero-shot planning on novel downstream tasks.

Theory/Reinforcement Learning and Planning

Lenart Treven, Jonas Hübotter, Bhavya, Florian Dorfler, Andreas Krause

Reinforcement learning algorithms typically consider discrete-time dynamics, even though the underlying systems are often continuous in time. In this paper, we introduce a model-based reinforcement learning algorithm that represents continuous-time dynamics using nonlinear ordinary differential equations (ODEs). We capture epistemic uncertainty using well-calibrated probabilistic models, and use the optimistic principle for exploration. Our regret bounds surface the importance of the measurement selection strategy (MSS), since in continuous time we not only must decide how to explore, but also when to observe the underlying system. Our analysis demonstrates that the regret is sublinear when modeling ODEs with Gaussian Processes (GP) for common choices of MSS, such as equidistant sampling. Additionally, we propose an adaptive, data-dependent, practical MSS that, when combined with GP dynamics, also achieves sublinear regret with significantly fewer samples. We showcase the benefits of continuous-time modeling over its discrete-time counterpart, as well as our proposed adaptive MSS over standard baselines, on several applications.