Optimizing multiple competing black-box objectives is a challenging problem in many fields, including science, engineering, and machine learning. Multi-objective Bayesian optimization (MOBO) is a sample-efficient approach for identifying the optimal trade-offs between the objectives. However, many existing methods perform poorly when the observations are corrupted by noise. We propose a novel acquisition function, NEHVI, that overcomes this important practical limitation by applying a Bayesian treatment to the popular expected hypervolume improvement (EHVI) criterion and integrating over this uncertainty in the Pareto frontier. We argue that, even in the noiseless setting, generating multiple candidates in parallel is an incarnation of EHVI with uncertainty in the Pareto frontier and therefore can be addressed using the same underlying technique. Through this lens, we derive a natural parallel variant, $q$NEHVI, that reduces computational complexity of parallel EHVI from exponential to polynomial with respect to the batch size. $q$NEHVI is one-step Bayes-optimal for hypervolume maximization in both noisy and noiseless environments, and we show that it can be optimized effectively with gradient-based methods via sample average approximation. Empirically, we demonstrate not only that $q$NEHVI is substantially more robust to observation noise than existing MOBO approaches, but also that it achieves state-of-the-art optimization performance and competitive wall-times in large-batch environments.
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The study of statistical estimation without distributional assumptions on data values, but with knowledge of data collection methods was recently introduced by Chen, Valiant and Valiant (NeurIPS 2020). In this framework, the goal is to design estimators that minimize the worst-case expected error. Here the expectation is over a known, randomized data collection process from some population, and the data values corresponding to each element of the population are assumed to be worst-case. Chen, Valiant and Valiant show that, when data values are $\ell_{\infty}$-normalized, there is a polynomial time algorithm to compute an estimator for the mean with worst-case expected error that is within a factor $\frac{\pi}{2}$ of the optimum within the natural class of semilinear estimators. However, their algorithm is based on optimizing a somewhat complex concave objective function over a constrained set of positive semidefinite matrices, and thus does not come with explicit runtime guarantees beyond being polynomial time in the input. In this paper we design provably efficient algorithms for approximating the optimal semilinear estimator based on online convex optimization. In the setting where data values are $\ell_{\infty}$-normalized, our algorithm achieves a $\frac{\pi}{2}$-approximation by iteratively solving a sequence of standard SDPs. When data values are $\ell_2$-normalized, our algorithm iteratively computes the top eigenvector of a sequence of matrices, and does not lose any multiplicative approximation factor. We complement these positive results by stating a simple combinatorial condition which, if satisfied by a data collection process, implies that any (not necessarily semilinear) estimator for the mean has constant worst-case expected error.
The use of mathematical models to make predictions about tumor growth and response to treatment has become increasingly more prevalent in the clinical setting. The level of complexity within these models ranges broadly, and the calibration of more complex models correspondingly requires more detailed clinical data. This raises questions about how much data should be collected and when, in order to minimize the total amount of data used and the time until a model can be calibrated accurately. To address these questions, we propose a Bayesian information-theoretic procedure, using a gradient-based score function to determine the optimal data collection times for model calibration. The novel score function introduced in this work eliminates the need for a weight parameter used in a previous study's score function, while still yielding accurate and efficient model calibration using even fewer scans on a sample set of synthetic data, simulating tumors of varying levels of radiosensitivity. We also conduct a robust analysis of the calibration accuracy and certainty, using both error and uncertainty metrics. Unlike the error analysis of the previous study, the inclusion of uncertainty analysis in this work|as a means for deciding when the algorithm can be terminated|provides a more realistic option for clinical decision-making, since it does not rely on data that will be collected later in time.
We study the problem of policy evaluation with linear function approximation and present efficient and practical algorithms that come with strong optimality guarantees. We begin by proving lower bounds that establish baselines on both the deterministic error and stochastic error in this problem. In particular, we prove an oracle complexity lower bound on the deterministic error in an instance-dependent norm associated with the stationary distribution of the transition kernel, and use the local asymptotic minimax machinery to prove an instance-dependent lower bound on the stochastic error in the i.i.d. observation model. Existing algorithms fail to match at least one of these lower bounds: To illustrate, we analyze a variance-reduced variant of temporal difference learning, showing in particular that it fails to achieve the oracle complexity lower bound. To remedy this issue, we develop an accelerated, variance-reduced fast temporal difference algorithm (VRFTD) that simultaneously matches both lower bounds and attains a strong notion of instance-optimality. Finally, we extend the VRFTD algorithm to the setting with Markovian observations, and provide instance-dependent convergence results that match those in the i.i.d. setting up to a multiplicative factor that is proportional to the mixing time of the chain. Our theoretical guarantees of optimality are corroborated by numerical experiments.
A fundamental problem in numerical analysis and approximation theory is approximating smooth functions by polynomials. A much harder version under recent consideration is to enforce bounds constraints on the approximating polynomial. In this paper, we consider the problem of approximating functions by polynomials whose Bernstein coefficients with respect to a given degree satisfy such bounds, which implies such bounds on the approximant. We frame the problem as an inequality-constrained optimization problem and give an algorithm for finding the Bernstein coefficients of the exact solution. Additionally, our method can be modified slightly to include equality constraints such as mass preservation. It also extends naturally to multivariate polynomials over a simplex.
The difficulty in specifying rewards for many real-world problems has led to an increased focus on learning rewards from human feedback, such as demonstrations. However, there are often many different reward functions that explain the human feedback, leaving agents with uncertainty over what the true reward function is. While most policy optimization approaches handle this uncertainty by optimizing for expected performance, many applications demand risk-averse behavior. We derive a novel policy gradient-style robust optimization approach, PG-BROIL, that optimizes a soft-robust objective that balances expected performance and risk. To the best of our knowledge, PG-BROIL is the first policy optimization algorithm robust to a distribution of reward hypotheses which can scale to continuous MDPs. Results suggest that PG-BROIL can produce a family of behaviors ranging from risk-neutral to risk-averse and outperforms state-of-the-art imitation learning algorithms when learning from ambiguous demonstrations by hedging against uncertainty, rather than seeking to uniquely identify the demonstrator's reward function.
Optimal transport distances have found many applications in machine learning for their capacity to compare non-parametric probability distributions. Yet their algorithmic complexity generally prevents their direct use on large scale datasets. Among the possible strategies to alleviate this issue, practitioners can rely on computing estimates of these distances over subsets of data, {\em i.e.} minibatches. While computationally appealing, we highlight in this paper some limits of this strategy, arguing it can lead to undesirable smoothing effects. As an alternative, we suggest that the same minibatch strategy coupled with unbalanced optimal transport can yield more robust behavior. We discuss the associated theoretical properties, such as unbiased estimators, existence of gradients and concentration bounds. Our experimental study shows that in challenging problems associated to domain adaptation, the use of unbalanced optimal transport leads to significantly better results, competing with or surpassing recent baselines.
Alternating Direction Method of Multipliers (ADMM) is a widely used tool for machine learning in distributed settings, where a machine learning model is trained over distributed data sources through an interactive process of local computation and message passing. Such an iterative process could cause privacy concerns of data owners. The goal of this paper is to provide differential privacy for ADMM-based distributed machine learning. Prior approaches on differentially private ADMM exhibit low utility under high privacy guarantee and often assume the objective functions of the learning problems to be smooth and strongly convex. To address these concerns, we propose a novel differentially private ADMM-based distributed learning algorithm called DP-ADMM, which combines an approximate augmented Lagrangian function with time-varying Gaussian noise addition in the iterative process to achieve higher utility for general objective functions under the same differential privacy guarantee. We also apply the moments accountant method to bound the end-to-end privacy loss. The theoretical analysis shows that DP-ADMM can be applied to a wider class of distributed learning problems, is provably convergent, and offers an explicit utility-privacy tradeoff. To our knowledge, this is the first paper to provide explicit convergence and utility properties for differentially private ADMM-based distributed learning algorithms. The evaluation results demonstrate that our approach can achieve good convergence and model accuracy under high end-to-end differential privacy guarantee.
Dynamic programming (DP) solves a variety of structured combinatorial problems by iteratively breaking them down into smaller subproblems. In spite of their versatility, DP algorithms are usually non-differentiable, which hampers their use as a layer in neural networks trained by backpropagation. To address this issue, we propose to smooth the max operator in the dynamic programming recursion, using a strongly convex regularizer. This allows to relax both the optimal value and solution of the original combinatorial problem, and turns a broad class of DP algorithms into differentiable operators. Theoretically, we provide a new probabilistic perspective on backpropagating through these DP operators, and relate them to inference in graphical models. We derive two particular instantiations of our framework, a smoothed Viterbi algorithm for sequence prediction and a smoothed DTW algorithm for time-series alignment. We showcase these instantiations on two structured prediction tasks and on structured and sparse attention for neural machine translation.
We develop an approach to risk minimization and stochastic optimization that provides a convex surrogate for variance, allowing near-optimal and computationally efficient trading between approximation and estimation error. Our approach builds off of techniques for distributionally robust optimization and Owen's empirical likelihood, and we provide a number of finite-sample and asymptotic results characterizing the theoretical performance of the estimator. In particular, we show that our procedure comes with certificates of optimality, achieving (in some scenarios) faster rates of convergence than empirical risk minimization by virtue of automatically balancing bias and variance. We give corroborating empirical evidence showing that in practice, the estimator indeed trades between variance and absolute performance on a training sample, improving out-of-sample (test) performance over standard empirical risk minimization for a number of classification problems.
During recent years, active learning has evolved into a popular paradigm for utilizing user's feedback to improve accuracy of learning algorithms. Active learning works by selecting the most informative sample among unlabeled data and querying the label of that point from user. Many different methods such as uncertainty sampling and minimum risk sampling have been utilized to select the most informative sample in active learning. Although many active learning algorithms have been proposed so far, most of them work with binary or multi-class classification problems and therefore can not be applied to problems in which only samples from one class as well as a set of unlabeled data are available. Such problems arise in many real-world situations and are known as the problem of learning from positive and unlabeled data. In this paper we propose an active learning algorithm that can work when only samples of one class as well as a set of unlabelled data are available. Our method works by separately estimating probability desnity of positive and unlabeled points and then computing expected value of informativeness to get rid of a hyper-parameter and have a better measure of informativeness./ Experiments and empirical analysis show promising results compared to other similar methods.
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