Roman Garnett

Quan Nguyen, Kaiwen Wu, Jacob R. Gardner et al.

Local optimization presents a promising approach to expensive, high-dimensional black-box optimization by sidestepping the need to globally explore the search space. For objective functions whose gradient cannot be evaluated directly, Bayesian optimization offers one solution -- we construct a probabilistic model of the objective, design a policy to learn about the gradient at the current location, and use the resulting information to navigate the objective landscape. Previous work has realized this scheme by minimizing the variance in the estimate of the gradient, then moving in the direction of the expected gradient. In this paper, we re-examine and refine this approach. We demonstrate that, surprisingly, the expected value of the gradient is not always the direction maximizing the probability of descent, and in fact, these directions may be nearly orthogonal. This observation then inspires an elegant optimization scheme seeking to maximize the probability of descent while moving in the direction of most-probable descent. Experiments on both synthetic and real-world objectives show that our method outperforms previous realizations of this optimization scheme and is competitive against other, significantly more complicated baselines.

Anindya Sarkar, Michael Lanier, Scott Alfeld et al.

Many problems can be viewed as forms of geospatial search aided by aerial imagery, with examples ranging from detecting poaching activity to human trafficking. We model this class of problems in a visual active search (VAS) framework, which has three key inputs: (1) an image of the entire search area, which is subdivided into regions, (2) a local search function, which determines whether a previously unseen object class is present in a given region, and (3) a fixed search budget, which limits the number of times the local search function can be evaluated. The goal is to maximize the number of objects found within the search budget. We propose a reinforcement learning approach for VAS that learns a meta-search policy from a collection of fully annotated search tasks. This meta-search policy is then used to dynamically search for a novel target-object class, leveraging the outcome of any previous queries to determine where to query next. Through extensive experiments on several large-scale satellite imagery datasets, we show that the proposed approach significantly outperforms several strong baselines. We also propose novel domain adaptation techniques that improve the policy at decision time when there is a significant domain gap with the training data. Code is publicly available.

Sunwoo Ha, Shayan Monadjemi, Roman Garnett et al.

The visual analytics community has proposed several user modeling algorithms to capture and analyze users' interaction behavior in order to assist users in data exploration and insight generation. For example, some can detect exploration biases while others can predict data points that the user will interact with before that interaction occurs. Researchers believe this collection of algorithms can help create more intelligent visual analytics tools. However, the community lacks a rigorous evaluation and comparison of these existing techniques. As a result, there is limited guidance on which method to use and when. Our paper seeks to fill in this missing gap by comparing and ranking eight user modeling algorithms based on their performance on a diverse set of four user study datasets. We analyze exploration bias detection, data interaction prediction, and algorithmic complexity, among other measures. Based on our findings, we highlight open challenges and new directions for analyzing user interactions and visualization provenance.

Yehu Chen, Muchen Xi, Jacob Montgomery et al.

We develop a novel measurement framework based on a Gaussian process coregionalization model to address a long-lasting debate in psychometrics: whether psychological features like personality share a common structure across the population, vary uniquely for individuals, or some combination. We propose the idiographic personality Gaussian process (IPGP) framework, an intermediate model that accommodates both shared trait structure across a population and "idiographic" deviations for individuals. IPGP leverages the Gaussian process coregionalization model to handle the grouped nature of battery responses, but adjusted to non-Gaussian ordinal data. We further exploit stochastic variational inference for efficient latent factor estimation required for idiographic modeling at scale. Using synthetic and real data, we show that IPGP improves both prediction of actual responses and estimation of individualized factor structures relative to existing benchmarks. In a third study, we show that IPGP also identifies unique clusters of personality taxonomies in real-world data, displaying great potential in advancing individualized approaches to psychological diagnosis and treatment.

Quan Nguyen, Anindya Sarkar, Roman Garnett

Active search formalizes a specialized active learning setting where the goal is to collect members of a rare, valuable class. The state-of-the-art algorithm approximates the optimal Bayesian policy in a budget-aware manner, and has been shown to achieve impressive empirical performance in previous work. However, even this approximate policy has a superlinear computational complexity with respect to the size of the search problem, rendering its application impractical in large spaces or in real-time systems where decisions must be made quickly. We study the amortization of this policy by training a neural network to learn to search. To circumvent the difficulty of learning from scratch, we appeal to imitation learning techniques to mimic the behavior of the expert, expensive-to-compute policy. Our policy network, trained on synthetic data, learns a beneficial search strategy that yields nonmyopic decisions carefully balancing exploration and exploitation. Extensive experiments demonstrate our policy achieves competitive performance at real-world tasks that closely approximates the expert's at a fraction of the cost, while outperforming cheaper baselines.

Yehu Chen, Jacob Montgomery, Roman Garnett

Social scientists are often interested in using ordinal indicators to estimate latent traits that change over time. Frequently, this is done with item response theoretic (IRT) models that describe the relationship between those latent traits and observed indicators. We combine recent advances in Bayesian nonparametric IRT, which makes minimal assumptions on shapes of item response functions, and Gaussian process time series methods to capture dynamic structures in latent traits from longitudinal observations. We propose a generalized dynamic Gaussian process item response theory (GD-GPIRT) as well as a Markov chain Monte Carlo sampling algorithm for estimation of both latent traits and response functions. We evaluate GD-GPIRT in simulation studies against baselines in dynamic IRT, and apply it to various substantive studies, including assessing public opinions on economy environment and congressional ideology related to abortion debate.

Kaiwen Wu, Kyurae Kim, Roman Garnett et al.

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.

Quan Nguyen, Roman Garnett

Active search is a setting in adaptive experimental design where we aim to uncover members of rare, valuable class(es) subject to a budget constraint. An important consideration in this problem is diversity among the discovered targets -- in many applications, diverse discoveries offer more insight and may be preferable in downstream tasks. However, most existing active search policies either assume that all targets belong to a common positive class or encourage diversity via simple heuristics. We present a novel formulation of active search with multiple target classes, characterized by a utility function chosen from a flexible family whose members encourage diversity via a diminishing returns mechanism. We then study this problem under the Bayesian lens and prove a hardness result for approximating the optimal policy for arbitrary positive, increasing, and concave utility functions. Finally, we design an efficient, nonmyopic approximation to the optimal policy for this class of utilities and demonstrate its superior empirical performance in a variety of settings, including drug discovery.

Quan Nguyen, Arghavan Modiri, Roman Garnett

Active search is a learning paradigm where we seek to identify as many members of a rare, valuable class as possible given a labeling budget. Previous work on active search has assumed access to a faithful (and expensive) oracle reporting experimental results. However, some settings offer access to cheaper surrogates such as computational simulation that may aid in the search. We propose a model of multifidelity active search, as well as a novel, computationally efficient policy for this setting that is motivated by state-of-the-art classical policies. Our policy is nonmyopic and budget aware, allowing for a dynamic tradeoff between exploration and exploitation. We evaluate the performance of our solution on real-world datasets and demonstrate significantly better performance than natural benchmarks.

Shayan Monadjemi, Sunwoo Ha, Quan Nguyen et al.

Recent advances in visual analytics have enabled us to learn from user interactions and uncover analytic goals. These innovations set the foundation for actively guiding users during data exploration. Providing such guidance will become more critical as datasets grow in size and complexity, precluding exhaustive investigation. Meanwhile, the machine learning community also struggles with datasets growing in size and complexity, precluding exhaustive labeling. Active learning is a broad family of algorithms developed for actively guiding models during training. We will consider the intersection of these analogous research thrusts. First, we discuss the nuances of matching the choice of an active learning algorithm to the task at hand. This is critical for performance, a fact we demonstrate in a simulation study. We then present results of a user study for the particular task of data discovery guided by an active learning algorithm specifically designed for this task.

Shayan Monadjemi, Roman Garnett, Alvitta Ottley

Analyzing interaction data provides an opportunity to learn about users, uncover their underlying goals, and create intelligent visualization systems. The first step for intelligent response in visualizations is to enable computers to infer user goals and strategies through observing their interactions with a system. Researchers have proposed multiple techniques to model users, however, their frameworks often depend on the visualization design, interaction space, and dataset. Due to these dependencies, many techniques do not provide a general algorithmic solution to user exploration modeling. In this paper, we construct a series of models based on the dataset and pose user exploration modeling as a Bayesian model selection problem where we maintain a belief over numerous competing models that could explain user interactions. Each of these competing models represent an exploration strategy the user could adopt during a session. The goal of our technique is to make high-level and in-depth inferences about the user by observing their low-level interactions. Although our proposed idea is applicable to various probabilistic model spaces, we demonstrate a specific instance of encoding exploration patterns as competing models to infer information relevance. We validate our technique's ability to infer exploration bias, predict future interactions, and summarize an analytic session using user study datasets. Our results indicate that depending on the application, our method outperforms established baselines for bias detection and future interaction prediction. Finally, we discuss future research directions based on our proposed modeling paradigm and suggest how practitioners can use this method to build intelligent visualization systems that understand users' goals and adapt to improve the exploration process.

Shali Jiang, Daniel R. Jiang, Maximilian Balandat et al.

Bayesian optimization is a sequential decision making framework for optimizing expensive-to-evaluate black-box functions. Computing a full lookahead policy amounts to solving a highly intractable stochastic dynamic program. Myopic approaches, such as expected improvement, are often adopted in practice, but they ignore the long-term impact of the immediate decision. Existing nonmyopic approaches are mostly heuristic and/or computationally expensive. In this paper, we provide the first efficient implementation of general multi-step lookahead Bayesian optimization, formulated as a sequence of nested optimization problems within a multi-step scenario tree. Instead of solving these problems in a nested way, we equivalently optimize all decision variables in the full tree jointly, in a ``one-shot'' fashion. Combining this with an efficient method for implementing multi-step Gaussian process ``fantasization,'' we demonstrate that multi-step expected improvement is computationally tractable and exhibits performance superior to existing methods on a wide range of benchmarks.

JBrandon Duck-Mayr, Roman Garnett, Jacob M. Montgomery

The goal of item response theoretic (IRT) models is to provide estimates of latent traits from binary observed indicators and at the same time to learn the item response functions (IRFs) that map from latent trait to observed response. However, in many cases observed behavior can deviate significantly from the parametric assumptions of traditional IRT models. Nonparametric IRT models overcome these challenges by relaxing assumptions about the form of the IRFs, but standard tools are unable to simultaneously estimate flexible IRFs and recover ability estimates for respondents. We propose a Bayesian nonparametric model that solves this problem by placing Gaussian process priors on the latent functions defining the IRFs. This allows us to simultaneously relax assumptions about the shape of the IRFs while preserving the ability to estimate latent traits. This in turn allows us to easily extend the model to further tasks such as active learning. GPIRT therefore provides a simple and intuitive solution to several longstanding problems in the IRT literature.

Shali Jiang, Henry Chai, Javier Gonzalez et al.

Finite-horizon sequential experimental design (SED) arises naturally in many contexts, including hyperparameter tuning in machine learning among more traditional settings. Computing the optimal policy for such problems requires solving Bellman equations, which are generally intractable. Most existing work resorts to severely myopic approximations by limiting the decision horizon to only a single time-step, which can underweight exploration in favor of exploitation. We present BINOCULARS: Batch-Informed NOnmyopic Choices, Using Long-horizons for Adaptive, Rapid SED, a general framework for deriving efficient, nonmyopic approximations to the optimal experimental policy. Our key idea is simple and surprisingly effective: we first compute a one-step optimal batch of experiments, then select a single point from this batch to evaluate. We realize BINOCULARS for Bayesian optimization and Bayesian quadrature -- two notable SED problems with radically different objectives -- and demonstrate that BINOCULARS significantly outperforms myopic alternatives in real-world scenarios.

Muhan Zhang, Shali Jiang, Zhicheng Cui et al.

Graph structured data are abundant in the real world. Among different graph types, directed acyclic graphs (DAGs) are of particular interest to machine learning researchers, as many machine learning models are realized as computations on DAGs, including neural networks and Bayesian networks. In this paper, we study deep generative models for DAGs, and propose a novel DAG variational autoencoder (D-VAE). To encode DAGs into the latent space, we leverage graph neural networks. We propose an asynchronous message passing scheme that allows encoding the computations on DAGs, rather than using existing simultaneous message passing schemes to encode local graph structures. We demonstrate the effectiveness of our proposed DVAE through two tasks: neural architecture search and Bayesian network structure learning. Experiments show that our model not only generates novel and valid DAGs, but also produces a smooth latent space that facilitates searching for DAGs with better performance through Bayesian optimization.

Henry Chai, Jean-Francois Ton, Roman Garnett et al.

We present a novel technique for tailoring Bayesian quadrature (BQ) to model selection. The state-of-the-art for comparing the evidence of multiple models relies on Monte Carlo methods, which converge slowly and are unreliable for computationally expensive models. Previous research has shown that BQ offers sample efficiency superior to Monte Carlo in computing the evidence of an individual model. However, applying BQ directly to model comparison may waste computation producing an overly-accurate estimate for the evidence of a clearly poor model. We propose an automated and efficient algorithm for computing the most-relevant quantity for model selection: the posterior probability of a model. Our technique maximizes the mutual information between this quantity and observations of the models' likelihoods, yielding efficient acquisition of samples across disparate model spaces when likelihood observations are limited. Our method produces more-accurate model posterior estimates using fewer model likelihood evaluations than standard Bayesian quadrature and Monte Carlo estimators, as we demonstrate on synthetic and real-world examples.

Shali Jiang, Gustavo Malkomes, Benjamin Moseley et al.

Active search is a learning paradigm for actively identifying as many members of a given class as possible. A critical target scenario is high-throughput screening for scientific discovery, such as drug or materials discovery. In this paper, we approach this problem in Bayesian decision framework. We first derive the Bayesian optimal policy under a natural utility, and establish a theoretical hardness of active search, proving that the optimal policy can not be approximated for any constant ratio. We also study the batch setting for the first time, where a batch of $b>1$ points can be queried at each iteration. We give an asymptotic lower bound, linear in batch size, on the adaptivity gap: how much we could lose if we query $b$ points at a time for $t$ iterations, instead of one point at a time for $bt$ iterations. We then introduce a novel approach to nonmyopic approximations of the optimal policy that admits efficient computation. Our proposed policy can automatically trade off exploration and exploitation, without relying on any tuning parameters. We also generalize our policy to batch setting, and propose two approaches to tackle the combinatorial search challenge. We evaluate our proposed policies on a large database of drug discovery and materials science. Results demonstrate the superior performance of our proposed policy in both sequential and batch setting; the nonmyopic behavior is also illustrated in various aspects.

Ran Wan, Roman Garnett, Alvitta Ottley

The goal of visual analytics is to create a symbiosis between human and computer by leveraging their unique strengths. While this model has demonstrated immense success, we are yet to realize the full potential of such a human-computer partnership. In a perfect collaborative mixed-initiative system, the computer must possess skills for learning and anticipating the users' needs. Addressing this gap, we propose a framework for inferring focus areas from passive observations of the user's actions, thereby allowing accurate predictions of future events. We evaluate this technique with a crime map and demonstrate that users' clicks appear in our prediction set 95% - 97% of the time. Further analysis shows that we can achieve high prediction accuracy typically after three clicks. Altogether, we show that passive observations of interaction data can reveal valuable information that will allow the system to learn and anticipate future events, laying the foundation for next-generation tools.

Henry Chai, Roman Garnett

We present an improved Bayesian framework for performing inference of affine transformations of constrained functions. We focus on quadrature with nonnegative functions, a common task in Bayesian inference. We consider constraints on the range of the function of interest, such as nonnegativity or boundedness. Although our framework is general, we derive explicit approximation schemes for these constraints, and argue for the use of a log transformation for functions with high dynamic range such as likelihood surfaces. We propose a novel method for optimizing hyperparameters in this framework: we optimize the marginal likelihood in the original space, as opposed to in the transformed space. The result is a model that better explains the actual data. Experiments on synthetic and real-world data demonstrate our framework achieves superior estimates using less wall-clock time than existing Bayesian quadrature procedures.

Yifei Ma, Roman Garnett, Jeff Schneider

Autonomous systems can be used to search for sparse signals in a large space; e.g., aerial robots can be deployed to localize threats, detect gas leaks, or respond to distress calls. Intuitively, search algorithms may increase efficiency by collecting aggregate measurements summarizing large contiguous regions. However, most existing search methods either ignore the possibility of such region observations (e.g., Bayesian optimization and multi-armed bandits) or make strong assumptions about the sensing mechanism that allow each measurement to arbitrarily encode all signals in the entire environment (e.g., compressive sensing). We propose an algorithm that actively collects data to search for sparse signals using only noisy measurements of the average values on rectangular regions (including single points), based on the greedy maximization of information gain. We analyze our algorithm in 1d and show that it requires $\tilde{O}(\frac{n}{μ^2}+k^2)$ measurements to recover all of $k$ signal locations with small Bayes error, where $μ$ and $n$ are the signal strength and the size of the search space, respectively. We also show that active designs can be fundamentally more efficient than passive designs with region sensing, contrasting with the results of Arias-Castro, Candes, and Davenport (2013). We demonstrate the empirical performance of our algorithm on a search problem using satellite image data and in high dimensions.

Philipp Hennig, Roman Garnett

Determinantal point processes (DPPs) are an important concept in random matrix theory and combinatorics. They have also recently attracted interest in the study of numerical methods for machine learning, as they offer an elegant "missing link" between independent Monte Carlo sampling and deterministic evaluation on regular grids, applicable to a general set of spaces. This is helpful whenever an algorithm explores to reduce uncertainty, such as in active learning, Bayesian optimization, reinforcement learning, and marginalization in graphical models. To draw samples from a DPP in practice, existing literature focuses on approximate schemes of low cost, or comparably inefficient exact algorithms like rejection sampling. We point out that, for many settings of relevance to machine learning, it is also possible to draw exact samples from DPPs on continuous domains. We start from an intuitive example on the real line, which is then generalized to multivariate real vector spaces. We also compare to previously studied approximations, showing that exact sampling, despite higher cost, can be preferable where precision is needed.

Steven Reece, Roman Garnett, Michael Osborne et al.

This paper proposes a novel Gaussian process approach to fault removal in time-series data. Fault removal does not delete the faulty signal data but, instead, massages the fault from the data. We assume that only one fault occurs at any one time and model the signal by two separate non-parametric Gaussian process models for both the physical phenomenon and the fault. In order to facilitate fault removal we introduce the Markov Region Link kernel for handling non-stationary Gaussian processes. This kernel is piece-wise stationary but guarantees that functions generated by it and their derivatives (when required) are everywhere continuous. We apply this kernel to the removal of drift and bias errors in faulty sensor data and also to the recovery of EOG artifact corrupted EEG signals.

Matt J. Kusner, Jacob R. Gardner, Roman Garnett et al.

Bayesian optimization is a powerful tool for fine-tuning the hyper-parameters of a wide variety of machine learning models. The success of machine learning has led practitioners in diverse real-world settings to learn classifiers for practical problems. As machine learning becomes commonplace, Bayesian optimization becomes an attractive method for practitioners to automate the process of classifier hyper-parameter tuning. A key observation is that the data used for tuning models in these settings is often sensitive. Certain data such as genetic predisposition, personal email statistics, and car accident history, if not properly private, may be at risk of being inferred from Bayesian optimization outputs. To address this, we introduce methods for releasing the best hyper-parameters and classifier accuracy privately. Leveraging the strong theoretical guarantees of differential privacy and known Bayesian optimization convergence bounds, we prove that under a GP assumption these private quantities are also near-optimal. Finally, even if this assumption is not satisfied, we can use different smoothness guarantees to protect privacy.

Tom Gunter, Michael A. Osborne, Roman Garnett et al.

We propose a novel sampling framework for inference in probabilistic models: an active learning approach that converges more quickly (in wall-clock time) than Markov chain Monte Carlo (MCMC) benchmarks. The central challenge in probabilistic inference is numerical integration, to average over ensembles of models or unknown (hyper-)parameters (for example to compute the marginal likelihood or a partition function). MCMC has provided approaches to numerical integration that deliver state-of-the-art inference, but can suffer from sample inefficiency and poor convergence diagnostics. Bayesian quadrature techniques offer a model-based solution to such problems, but their uptake has been hindered by prohibitive computation costs. We introduce a warped model for probabilistic integrands (likelihoods) that are known to be non-negative, permitting a cheap active learning scheme to optimally select sample locations. Our algorithm is demonstrated to offer faster convergence (in seconds) relative to simple Monte Carlo and annealed importance sampling on both synthetic and real-world examples.

Marion Neumann, Roman Garnett, Christian Bauckhage et al.

We introduce propagation kernels, a general graph-kernel framework for efficiently measuring the similarity of structured data. Propagation kernels are based on monitoring how information spreads through a set of given graphs. They leverage early-stage distributions from propagation schemes such as random walks to capture structural information encoded in node labels, attributes, and edge information. This has two benefits. First, off-the-shelf propagation schemes can be used to naturally construct kernels for many graph types, including labeled, partially labeled, unlabeled, directed, and attributed graphs. Second, by leveraging existing efficient and informative propagation schemes, propagation kernels can be considerably faster than state-of-the-art approaches without sacrificing predictive performance. We will also show that if the graphs at hand have a regular structure, for instance when modeling image or video data, one can exploit this regularity to scale the kernel computation to large databases of graphs with thousands of nodes. We support our contributions by exhaustive experiments on a number of real-world graphs from a variety of application domains.

Roman Garnett, Michael A. Osborne, Philipp Hennig

We propose an active learning method for discovering low-dimensional structure in high-dimensional Gaussian process (GP) tasks. Such problems are increasingly frequent and important, but have hitherto presented severe practical difficulties. We further introduce a novel technique for approximately marginalizing GP hyperparameters, yielding marginal predictions robust to hyperparameter mis-specification. Our method offers an efficient means of performing GP regression, quadrature, or Bayesian optimization in high-dimensional spaces.

Yifei Ma, Roman Garnett, Jeff Schneider

Many real-world datasets can be represented in the form of a graph whose edge weights designate similarities between instances. A discrete Gaussian random field (GRF) model is a finite-dimensional Gaussian process (GP) whose prior covariance is the inverse of a graph Laplacian. Minimizing the trace of the predictive covariance Sigma (V-optimality) on GRFs has proven successful in batch active learning classification problems with budget constraints. However, its worst-case bound has been missing. We show that the V-optimality on GRFs as a function of the batch query set is submodular and hence its greedy selection algorithm guarantees an (1-1/e) approximation ratio. Moreover, GRF models have the absence-of-suppressor (AofS) condition. For active survey problems, we propose a similar survey criterion which minimizes 1'(Sigma)1. In practice, V-optimality criterion performs better than GPs with mutual information gain criteria and allows nonuniform costs for different nodes.

Roman Garnett, Yamuna Krishnamurthy, Xuehan Xiong et al.

We consider two active binary-classification problems with atypical objectives. In the first, active search, our goal is to actively uncover as many members of a given class as possible. In the second, active surveying, our goal is to actively query points to ultimately predict the proportion of a given class. Numerous real-world problems can be framed in these terms, and in either case typical model-based concerns such as generalization error are only of secondary importance. We approach these problems via Bayesian decision theory; after choosing natural utility functions, we derive the optimal policies. We provide three contributions. In addition to introducing the active surveying problem, we extend previous work on active search in two ways. First, we prove a novel theoretical result, that less-myopic approximations to the optimal policy can outperform more-myopic approximations by any arbitrary degree. We then derive bounds that for certain models allow us to reduce (in practice dramatically) the exponential search space required by a naive implementation of the optimal policy, enabling further lookahead while still ensuring that optimal decisions are always made.