We introduce squared neural Poisson point processes (SNEPPPs) by parameterising the intensity function by the squared norm of a two layer neural network. When the hidden layer is fixed and the second layer has a single neuron, our approach resembles previous uses of squared Gaussian process or kernel methods, but allowing the hidden layer to be learnt allows for additional flexibility. In many cases of interest, the integrated intensity function admits a closed form and can be computed in quadratic time in the number of hidden neurons. We enumerate a far more extensive number of such cases than has previously been discussed. Our approach is more memory and time efficient than naive implementations of squared or exponentiated kernel methods or Gaussian processes. Maximum likelihood and maximum a posteriori estimates in a reparameterisation of the final layer of the intensity function can be obtained by solving a (strongly) convex optimisation problem using projected gradient descent. We demonstrate SNEPPPs on real, and synthetic benchmarks, and provide a software implementation.
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Uncertainty Quantification in Heterogeneous Treatment Effect Estimation with Gaussian-Process-Based Partially Linear Model
PDF ↗Estimating heterogeneous treatment effects across individuals has attracted growing attention as a statistical tool for performing critical decision-making. We propose a Bayesian inference framework that quantifies the uncertainty in treatment effect estimation to support decision-making in a relatively small sample size setting. Our proposed model places Gaussian process priors on the nonparametric components of a semiparametric model called a partially linear model. This model formulation has three advantages. First, we can analytically compute the posterior distribution of a treatment effect without relying on the computationally demanding posterior approximation. Second, we can guarantee that the posterior distribution concentrates around the true one as the sample size goes to infinity. Third, we can incorporate prior knowledge about a treatment effect into the prior distribution, improving the estimation efficiency. Our experimental results show that even in the small sample size setting, our method can accurately estimate the heterogeneous treatment effects and effectively quantify its estimation uncertainty.
Out-of-distribution (OOD) generalization has long been a challenging problem that remains largely unsolved. Gaussian processes (GP), as popular probabilistic model classes, especially in the small data regime, presume strong OOD generalization abilities. Surprisingly, their OOD generalization abilities have been under-explored before compared with other lines of GP research. In this paper, we identify that GP is not free from the problem and propose a domain invariant learning algorithm for Gaussian processes (DIL-GP) with a min-max optimization on the likelihood. DIL-GP discovers the heterogeneity in the data and forces invariance across partitioned subsets of data. We further extend the DIL-GP to improve Bayesian optimization's adaptability on changing environments. Numerical experiments demonstrate the superiority of DIL-GP for predictions on several synthetic and real-world datasets. We further demonstrate the effectiveness of the DIL-GP Bayesian optimization method on a PID parameters tuning experiment for a quadrotor. The full version and source code are available at: https://github.com/Billzxl/DIL-GP.
Modern classification problems exhibit heterogeneities across individual classes: Each class may have unique attributes, such as sample size, label quality, or predictability (easy vs difficult), and variable importance at test-time. Without care, these heterogeneities impede the learning process, most notably, when optimizing fairness objectives. Confirming this, under a gaussian mixture setting, we show that the optimal SVM classifier for balanced accuracy needs to be adaptive to the class attributes. This motivates us to propose CAP: An effective and general method that generates a class-specific learning strategy (e.g.~hyperparameter) based on the attributes of that class. This way, optimization process better adapts to heterogeneities. CAP leads to substantial improvements over the naive approach of assigning separate hyperparameters to each class. We instantiate CAP for loss function design and post-hoc logit adjustment, with emphasis on label-imbalanced problems. We show that CAP is competitive with prior art and its flexibility unlocks clear benefits for fairness objectives beyond balanced accuracy. Finally, we evaluate CAP on problems with label noise as well as weighted test objectives to showcase how CAP can jointly adapt to different heterogeneities.
Deep neural networks have revolutionized many fields, but their black-box nature also occasionally prevents their wider adoption in fields such as healthcare and finance where interpretable and explainable models are required. The recent development of Neural Additive Models (NAMs) poses a major step in the direction of interpretable deep learning for tabular datasets. In this paper, we propose a new subclass of NAMs that utilize a single-layer neural network construction of the Gaussian process via random Fourier features, which we call Gaussian Process Neural Additive Models (GP-NAM). GP-NAMs have the advantage of a convex objective function and number of trainable parameters that grows linearly with feature dimensions. It suffers no loss in performance compared with deeper NAM approaches because GPs are well-suited to learning complex non-parametric univariate functions. We demonstrate the performance of GP-NAM on several tabular datasets, showing that it achieves comparable performance in both classification and regression tasks with a massive reduction in the number of parameters.
Equipping a deep model the ability of few-shot learning (FSL) is a core challenge for artificial intelligence. Gradient-based meta-learning effectively addresses the challenge by learning how to learn novel tasks. Its key idea is learning a deep model in a bi-level optimization manner, where the outer-loop process learns a shared gradient descent algorithm (called meta-optimizer), while the inner-loop process leverages it to optimize a task-specific base learner with few examples. Although these methods have shown superior performance on FSL, the outer-loop process requires calculating second-order derivatives along the inner-loop path, which imposes considerable memory burdens and the risk of vanishing gradients. This degrades meta-learning performance. Inspired by recent diffusion models, we find that the inner-loop gradient descent process can be viewed as a reverse process (i.e., denoising) of diffusion where the target of denoising is the weight of base learner but origin data. Based on this fact, we propose to model the gradient descent algorithm as a diffusion model and then present a novel conditional diffusion-based meta-learning, called MetaDiff, that effectively models the optimization process of base learner weights from Gaussian initialization to target weights in a denoising manner. Thanks to the training efficiency of diffusion models, our MetaDiff does not need to differentiate through the inner-loop path such that the memory burdens and the risk of vanishing gradients can be effectively alleviated for improving FSL. Experimental results show that our MetaDiff outperforms state-of-the-art gradient-based meta-learning family on FSL tasks.
Multistream classification poses significant challenges due to the necessity for rapid adaptation in dynamic streaming processes with concept drift. Despite the growing research outcomes in this area, there has been a notable oversight regarding the temporal dynamic relationships between these streams, leading to the issue of negative transfer arising from irrelevant data. In this paper, we propose a novel Online Boosting Adaptive Learning (OBAL) method that effectively addresses this limitation by adaptively learning the dynamic correlation among different streams. Specifically, OBAL operates in a dual-phase mechanism, in the first of which we design an Adaptive COvariate Shift Adaptation (AdaCOSA) algorithm to construct an initialized ensemble model using archived data from various source streams, thus mitigating the covariate shift while learning the dynamic correlations via an adaptive re-weighting strategy. During the online process, we employ a Gaussian Mixture Model-based weighting mechanism, which is seamlessly integrated with the acquired correlations via AdaCOSA to effectively handle asynchronous drift. This approach significantly improves the predictive performance and stability of the target stream. We conduct comprehensive experiments on several synthetic and real-world data streams, encompassing various drifting scenarios and types. The results clearly demonstrate that OBAL achieves remarkable advancements in addressing multistream classification problems by effectively leveraging positive knowledge derived from multiple sources.
The theory of Bayesian learning incorporates the use of Student-t Processes to model heavy-tailed distributions and datasets with outliers. However, despite Student-t Processes having a similar computational complexity as Gaussian Processes, there has been limited emphasis on the sparse representation of this model. This is mainly due to the increased difficulty in modeling and computation compared to previous sparse Gaussian Processes. Our motivation is to address the need for a sparse representation framework that reduces computational complexity, allowing Student-t Processes to be more flexible for real-world datasets. To achieve this, we leverage the conditional distribution of Student-t Processes to introduce sparse inducing points. Bayesian methods and variational inference are then utilized to derive a well-defined lower bound, facilitating more efficient optimization of our model through stochastic gradient descent. We propose two methods for computing the variational lower bound, one utilizing Monte Carlo sampling and the other employing Jensen's inequality to compute the KL regularization term in the loss function. We propose adopting these approaches as viable alternatives to Gaussian processes when the data might contain outliers or exhibit heavy-tailed behavior, and we provide specific recommendations for their applicability. We evaluate the two proposed approaches on various synthetic and real-world datasets from UCI and Kaggle, demonstrating their effectiveness compared to baseline methods in terms of computational complexity and accuracy, as well as their robustness to outliers.
Constrained Bayesian Optimization under Partial Observations: Balanced Improvements and Provable Convergence
PDF ↗The partially observable constrained optimization problems (POCOPs) impede data-driven optimization techniques since an infeasible solution of POCOPs can provide little information about the objective as well as the constraints. We endeavor to design an efficient and provable method for expensive POCOPs under the framework of constrained Bayesian optimization. Our method consists of two key components. Firstly, we present an improved design of the acquisition functions that introduce balanced exploration during optimization. We rigorously study the convergence properties of this design to demonstrate its effectiveness. Secondly, we propose Gaussian processes embedding different likelihoods as the surrogate model for partially observable constraints. This model leads to a more accurate representation of the feasible regions compared to traditional classification-based models. Our proposed method is empirically studied on both synthetic and real-world problems. The results demonstrate the competitiveness of our method for solving POCOPs.
In numerous applications, binary reactions or event counts are observed and stored within high-order tensors. Tensor decompositions (TDs) serve as a powerful tool to handle such high-dimensional and sparse data. However, many traditional TDs are explicitly or implicitly designed based on the Gaussian distribution, which is unsuitable for discrete data. Moreover, most TDs rely on predefined multi-linear structures, such as CP and Tucker formats. Therefore, they may not be effective enough to handle complex real-world datasets. To address these issues, we propose ENTED, an Efficient Nonparametric TEnsor Decomposition for binary and count tensors. Specifically, we first employ a nonparametric Gaussian process (GP) to replace traditional multi-linear structures. Next, we utilize the Pólya-Gamma augmentation which provides a unified framework to establish conjugate models for binary and count distributions. Finally, to address the computational issue of GPs, we enhance the model by incorporating sparse orthogonal variational inference of inducing points, which offers a more effective covariance approximation within GPs and stochastic natural gradient updates for nonparametric models. We evaluate our model on several real-world tensor completion tasks, considering binary and count datasets. The results manifest both better performance and computational advantages of the proposed model.
While modern biotechnologies allow synthesizing new proteins and function measurements at scale, efficiently exploring a protein sequence space and engineering it remains a daunting task due to the vast sequence space of any given protein. Protein engineering is typically conducted through an iterative process of adding mutations to the wild-type or lead sequences, recombination of mutations, and running new rounds of screening. To enhance the efficiency of such a process, we propose a tree search-based bandit learning method, which expands a tree starting from the initial sequence with the guidance of a bandit machine learning model. Under simplified assumptions and a Gaussian Process prior, we provide theoretical analysis and a Bayesian regret bound, demonstrating that the method can efficiently discover a near-optimal design. The full algorithm is compatible with a suite of randomized tree search heuristics, machine learning models, pre-trained embeddings, and bandit techniques. We test various instances of the algorithm across benchmark protein datasets using simulated screens. Experiment results demonstrate that the algorithm is both sample-efficient, diversity-promoting, and able to find top designs using reasonably small mutation counts.
Distributed sparse Gaussian process (dGP) models provide an ability to achieve accurate predictive performance using data from multiple devices in a time efficient and scalable manner. The distributed computation of model, however, risks exposure of privately owned data to public manipulation. In this paper we propose a secure solution for dGP regression models using multi-key homomorphic encryption. Experimental results show that with a little sacrifice in terms of time complexity, we achieve a secure dGP model without deteriorating the predictive performance compared to traditional non-secure dGP models. We also present a practical implementation of the proposed model using several Nvidia Jetson Nano Developer Kit modules to simulate a real-world scenario. Thus, secure dGP model plugs the data security issues of dGP and provide a secure and trustworthy solution for multiple devices to use privately owned data for model computation in a distributed environment availing speed, scalability and robustness of dGP.
We address the Individualized continuous treatment effect (ICTE) estimation problem where we predict the effect of any continuous valued treatment on an individual using ob- servational data. The main challenge in this estimation task is the potential confounding of treatment assignment with in- dividual’s covariates in the training data, whereas during in- ference ICTE requires prediction on independently sampled treatments. In contrast to prior work that relied on regularizers or unstable GAN training, we advocate the direct approach of augmenting training individuals with independently sam- pled treatments and inferred counterfactual outcomes. We in- fer counterfactual outcomes using a two-pronged strategy: a Gradient Interpolation for close-to-observed treatments, and a Gaussian Process based Kernel Smoothing which allows us to down weigh high variance inferences. We evaluate our method on five benchmarks and show that our method out- performs six state-of-the-art methods on the counterfactual estimation error. We analyze the superior performance of our method by showing that (1) our inferred counterfactual re- sponses are more accurate, and (2) adding them to the train- ing data reduces the distributional distance between the con- founded training distribution and test distribution where treat- ment is independent of covariates. Our proposed method is model-agnostic and we show that it improves ICTE accuracy of several existing models.
We consider the problem of predictive modeling from irregularly and sparsely sampled longitudinal data with unknown, complex correlation structures and abrupt discontinuities. To address these challenges, we introduce a novel inducing clusters longitudinal deep kernel Gaussian Process (ICDKGP). ICDKGP approximates the data generating process by a zero-mean GP with a longitudinal deep kernel that models the unknown complex correlation structure in the data and a deterministic non-zero mean function to model the abrupt discontinuities. To improve the scalability and interpretability of ICDKGP, we introduce inducing clusters corresponding to centers of clusters in the training data. We formulate the training of ICDKGP as a constrained optimization problem and derive its evidence lower bound. We introduce a novel relaxation of the resulting problem which under rather mild assumptions yields a solution with error bounded relative to the original problem. We describe the results of extensive experiments demonstrating that ICDKGP substantially outperforms the state-of-the-art longitudinal methods on data with both smoothly and non-smoothly varying outcomes.
Uncertainty estimation for unlabeled data is crucial to active learning. With a deep neural network employed as the backbone model, the data selection process is highly challenging due to the potential over-confidence of the model inference. Existing methods resort to special learning fashions (e.g. adversarial) or auxiliary models to address this challenge. This tends to result in complex and inefficient pipelines, which would render the methods impractical. In this work, we propose a novel algorithm that leverages noise stability to estimate data uncertainty. The key idea is to measure the output derivation from the original observation when the model parameters are randomly perturbed by noise. We provide theoretical analyses by leveraging the small Gaussian noise theory and demonstrate that our method favors a subset with large and diverse gradients. Our method is generally applicable in various tasks, including computer vision, natural language processing, and structural data analysis. It achieves competitive performance compared against state-of-the-art active learning baselines.
This paper presents a new supervised representation learning framework, namely structured probabilistic coding (SPC), to learn compact and informative representations from input related to the target task. SPC is an encoder-only probabilistic coding technology with a structured regularization from the target space. It can enhance the generalization ability of pre-trained language models for better language understanding. Specifically, our probabilistic coding simultaneously performs information encoding and task prediction in one module to more fully utilize the effective information from input data. It uses variational inference in the output space to reduce randomness and uncertainty. Besides, to better control the learning process of probabilistic representations, a structured regularization is proposed to promote uniformity across classes in the latent space. With the regularization term, SPC can preserve the Gaussian structure of the latent code and achieve better coverage of the hidden space with class uniformly. Experimental results on 12 natural language understanding tasks demonstrate that our SPC effectively improves the performance of pre-trained language models for classification and regression. Extensive experiments show that SPC can enhance the generalization capability, robustness to label noise, and clustering quality of output representations.
Label distribution learning (LDL) is an effective learning paradigm for handling label ambiguity. When applying LDL, it typically requires datasets annotated with label distributions. However, obtaining supervised data for LDL is a challenging task. Due to the randomness of label annotation, the annotator can produce inaccurate annotation results for the instance, affecting the accuracy and generalization ability of the LDL model. To address this problem, we propose a generative approach to calibrate the inaccurate annotation for LDL using variational inference techniques. Specifically, we assume that instances with similar features share latent similar label distributions. The feature vectors and label distributions are generated by Gaussian mixture and Dirichlet mixture, respectively. The relationship between them is established through a shared categorical variable, which effectively utilizes the label distribution of instances with similar features, and achieves a more accurate label distribution through the generative approach. Furthermore, we use a confusion matrix to model the factors that contribute to the inaccuracy during the annotation process, which captures the relationship between label distributions and inaccurate label distributions. Finally, the label distribution is used to calibrate the available information in the noisy dataset to obtain the ground-truth label distribution.
Offline meta-reinforcement learning (meta-RL) methods, which adapt to unseen target tasks with prior experience, are essential in robot control tasks. Current methods typically utilize task contexts and skills as prior experience, where task contexts are related to the information within each task and skills represent a set of temporally extended actions for solving subtasks. However, these methods still suffer from limited performance when adapting to unseen target tasks, mainly because the learned prior experience lacks generalization, i.e., they are unable to extract effective prior experience from meta-training tasks by exploration and learning of continuous latent spaces. We propose a framework called decoupled meta-reinforcement learning (DCMRL), which (1) contrastively restricts the learning of task contexts through pulling in similar task contexts within the same task and pushing away different task contexts of different tasks, and (2) utilizes a Gaussian quantization variational autoencoder (GQ-VAE) for clustering the Gaussian distributions of the task contexts and skills respectively, and decoupling the exploration and learning processes of their spaces. These cluster centers which serve as representative and discrete distributions of task context and skill are stored in task context codebook and skill codebook, respectively. DCMRL can acquire generalizable prior experience and achieve effective adaptation to unseen target tasks during the meta-testing phase. Experiments in the navigation and robot manipulation continuous control tasks show that DCMRL is more effective than previous meta-RL methods with more generalizable prior experience.
Many physical systems can be described as a continuous-time dynamical system. In practice, the true system is often unknown and has to be learned from measurement data. Since data is typically collected in discrete time, e.g. by sensors, most methods in Gaussian process (GP) dynamics model learning are trained on one-step ahead predictions. While this scheme is mathematically tempting, it can become problematic in several scenarios, e.g. if measurements are provided at irregularly-sampled time steps or physical system properties have to be conserved. Thus, we aim for a GP model of the true continuous-time dynamics. We tackle this task by leveraging higher-order numerical integrators. These integrators provide the necessary tools to discretize dynamical systems with arbitrary accuracy. However, most higher-order integrators require dynamics evaluations at intermediate time steps, making exact GP inference intractable. In previous work, this problem is often addressed by approximate inference techniques. However, exact GP inference is preferable in many scenarios, e.g. due to its mathematical guarantees. In order to enable direct inference, we propose to leverage multistep and Taylor integrators. We demonstrate how exact inference schemes can be derived for these types of integrators. Further, we derive tailored sampling schemes that allow one to draw consistent dynamics functions from the posterior. The learned model can thus be integrated with arbitrary integrators, just like a standard dynamical system. We show empirically and theoretically that our approach yields an accurate representation of the continuous-time system.
Double-descent curves in neural networks describe the phenomenon that the generalisation error initially descends with increasing parameters, then grows after reaching an optimal number of parameters which is less than the number of data points, but then descends again in the overparameterized regime. In this paper, we use techniques from random matrix theory to characterize the spectral distribution of the empirical feature covariance matrix as a width-dependent perturbation of the spectrum of the neural network Gaussian process (NNGP) kernel, thus establishing a novel connection between the NNGP literature and the random matrix theory literature in the context of neural networks. Our analytical expressions allow us to explore the generalisation behavior of the corresponding kernel and GP regression. Furthermore, they offer a new interpretation of double-descent in terms of the discrepancy between the width-dependent empirical kernel and the width-independent NNGP kernel.