In this paper, we propose an active learning method for an inverse problem that aims to find an input that achieves a desired structured-output. The proposed method provides new acquisition functions for minimizing the error between the desired structured-output and the prediction of a Gaussian process model, by effectively incorporating the correlation between multiple outputs of the underlying multi-valued black box output functions. The effectiveness of the proposed method is verified by applying it to two synthetic shape search problem and real data. In the real data experiment, we tackle the input parameter search which achieves the desired crystal growth rate in silicon carbide (SiC) crystal growth modeling, that is a problem of materials informatics.
In the manufacturing industry, it is often necessary to repeat expensive operational testing of machine in order to identify the range of input conditions under which the machine operates properly. Since it is often difficult to accurately control the input conditions during the actual usage of the machine, there is a need to guarantee the performance of the machine after properly incorporating the possible variation in input conditions. In this paper, we formulate this practical manufacturing scenario as an Input Uncertain Reliable Level Set Estimation (IU-rLSE) problem, and provide an efficient algorithm for solving it. The goal of IU-rLSE is to identify the input range in which the outputs smaller/greater than a desired threshold can be obtained with high probability when the input uncertainty is properly taken into consideration. We propose an active learning method to solve the IU-rLSE problem efficiently, theoretically analyze its accuracy and convergence, and illustrate its empirical performance through numerical experiments on artificial and real data.
If you are predicting the label $y$ of a new object with $\hat y$, how confident are you that $y = \hat y$? Conformal prediction methods provide an elegant framework for answering such question by building a $100 (1 - \alpha)\%$ confidence region without assumptions on the distribution of the data. It is based on a refitting procedure that parses all the possibilities for $y$ to select the most likely ones. Although providing strong coverage guarantees, conformal set is impractical to compute exactly for many regression problems. We propose efficient algorithms to compute conformal prediction set using approximated solution of (convex) regularized empirical risk minimization. Our approaches rely on a new homotopy continuation technique for tracking the solution path w.r.t. sequential changes of the observations. We provide a detailed analysis quantifying its complexity.
As part of a quality control process in manufacturing it is often necessary to test whether all parts of a product satisfy a required property, with as few inspections as possible. When multiple inspection apparatuses with different costs and precision exist, it is desirable that testing can be carried out cost-effectively by properly controlling the trade-off between the costs and the precision. In this paper, we formulate this as a level set estimation (LSE) problem under cost-dependent input uncertainty - LSE being a type of active learning for estimating the level set, i.e., the subset of the input space in which an unknown function value is greater or smaller than a pre-determined threshold. Then, we propose a new algorithm for LSE under cost-dependent input uncertainty with theoretical convergence guarantee. We demonstrate the effectiveness of the proposed algorithm by applying it to synthetic and real datasets.
Image segmentation is one of the most fundamental tasks of computer vision. In many practical applications, it is essential to properly evaluate the reliability of individual segmentation results. In this study, we propose a novel framework to provide the statistical significance of segmentation results in the form of p-values. Specifically, we consider a statistical hypothesis test for determining the difference between the object and the background regions. This problem is challenging because the difference can be deceptively large (called segmentation bias) due to the adaptation of the segmentation algorithm to the data. To overcome this difficulty, we introduce a statistical approach called selective inference, and develop a framework to compute valid p-values in which the segmentation bias is properly accounted for. Although the proposed framework is potentially applicable to various segmentation algorithms, we focus in this paper on graph cut-based and threshold-based segmentation algorithms, and develop two specific methods to compute valid p-values for the segmentation results obtained by these algorithms. We prove the theoretical validity of these two methods and demonstrate their practicality by applying them to segmentation problems for medical images.
We study the problem of discriminative sub-trajectory mining. Given two groups of trajectories, the goal of this problem is to extract moving patterns in the form of sub-trajectories which are more similar to sub-trajectories of one group and less similar to those of the other. We propose a new method called Statistically Discriminative Sub-trajectory Mining (SDSM) for this problem. An advantage of the SDSM method is that the statistical significance of the extracted sub-trajectories are properly controlled in the sense that the probability of finding a false positive sub-trajectory is smaller than a specified significance threshold alpha (e.g., 0.05), which is indispensable when the method is used in scientific or social studies under noisy environment. Finding such statistically discriminative sub-trajectories from massive trajectory dataset is both computationally and statistically challenging. In the SDSM method, we resolve the difficulties by introducing a tree representation among sub-trajectories and running an efficient permutation-based statistical inference method on the tree. To the best of our knowledge, SDSM is the first method that can efficiently extract statistically discriminative sub-trajectories from massive trajectory dataset. We illustrate the effectiveness and scalability of the SDSM method by applying it to a real-world dataset with 1,000,000 trajectories which contains 16,723,602,505 sub-trajectories.
We study active learning (AL) based on Gaussian Processes (GPs) for efficiently enumerating all of the local minimum solutions of a black-box function. This problem is challenging due to the fact that local solutions are characterized by their zero gradient and positive-definite Hessian properties, but those derivatives cannot be directly observed. We propose a new AL method in which the input points are sequentially selected such that the confidence intervals of the GP derivatives are effectively updated for enumerating local minimum solutions. We theoretically analyze the proposed method and demonstrate its usefulness through numerical experiments.
Bayesian optimization (BO) is an effective tool for black-box optimization in which objective function evaluation is usually quite expensive. In practice, lower fidelity approximations of the objective function are often available. Recently, multi-fidelity Bayesian optimization (MFBO) has attracted considerable attention because it can dramatically accelerate the optimization process by using those cheaper observations. We propose a novel information theoretic approach to MFBO. Information-based approaches are popular and empirically successful in BO, but existing studies for information-based MFBO are plagued by difficulty for accurately estimating the information gain. Our approach is based on a variant of information-based BO called max-value entropy search (MES), which greatly facilitates evaluation of the information gain in MFBO. In fact, computations of our acquisition function is written analytically except for one dimensional integral and sampling, which can be calculated efficiently and accurately. We demonstrate effectiveness of our approach by using synthetic and benchmark datasets, and further we show a real-world application to materials science data.
Popular machine learning estimators involve regularization parameters that can be challenging to tune, and standard strategies rely on grid search for this task. In this paper, we revisit the techniques of approximating the regularization path up to predefined tolerance $\epsilon$ in a unified framework and show that its complexity is $O(1/\sqrt[d]{\epsilon})$ for uniformly convex loss of order $d>0$ and $O(1/\sqrt{\epsilon})$ for Generalized Self-Concordant functions. This framework encompasses least-squares but also logistic regression (a case that as far as we know was not handled as precisely by previous works). We leverage our technique to provide refined bounds on the validation error as well as a practical algorithm for hyperparameter tuning. The later has global convergence guarantee when targeting a prescribed accuracy on the validation set. Last but not least, our approach helps relieving the practitioner from the (often neglected) task of selecting a stopping criterion when optimizing over the training set: our method automatically calibrates it based on the targeted accuracy on the validation set.
We study safe screening for metric learning. Distance metric learning can optimize a metric over a set of triplets, each one of which is defined by a pair of same class instances and an instance in a different class. However, the number of possible triplets is quite huge even for a small dataset. Our safe triplet screening identifies triplets which can be safely removed from the optimization problem without losing the optimality. Compared with existing safe screening studies, triplet screening is particularly significant because of (1) the huge number of possible triplets, and (2) the semi-definite constraint in the optimization. We derive several variants of screening rules, and analyze their relationships. Numerical experiments on benchmark datasets demonstrate the effectiveness of safe triplet screening.