In this paper, we propose a new method for knowledge base completion (KBC): instance-based learning (IBL). For example, to answer (Jill Biden, lived city,? ), instead of going directly to Washington D.C., our goal is to find Joe Biden, who has the same lived city as Jill Biden. Through prototype entities, IBL provides interpretability. We develop theories for modeling prototypes and combining IBL with translational models. Experiments on various tasks confirmed the IBL model's effectiveness and interpretability. In addition, IBL shed light on the mechanism of rule-based KBC models. Previous research has generally agreed that rule-based models provide rules with semantically compatible premises and hypotheses. We challenge this view. We begin by demonstrating that some logical rules represent {\it instance-based equivalence} (i.e. prototypes) rather than semantic compatibility. These are denoted as {\it IBL rules}. Surprisingly, despite occupying only a small portion of the rule space, IBL rules outperform non-IBL rules in all four benchmarks. We use a variety of experiments to demonstrate that rule-based models work because they have the ability to represent instance-based equivalence via IBL rules. The findings provide new insights of how rule-based models work and how to interpret their rules.

Pain monitoring is essential to the quality of care for patients undergoing a medical procedure with sedation. An automated mechanism for detecting pain could improve sedation dose titration. Previous studies on facial pain detection have shown the viability of computer vision methods in detecting pain in unoccluded faces. However, the faces of patients undergoing procedures are often partially occluded by medical devices and face masks. A previous preliminary study on pain detection on artificially occluded faces has shown a feasible approach to detect pain from a narrow band around the eyes. This study has collected video data from masked faces of 14 patients undergoing procedures in an interventional radiology department and has trained a deep learning model using this dataset. The model was able to detect expressions of pain accurately and, after causal temporal smoothing, achieved an average precision (AP) of 0.72 and an area under the receiver operating characteristic curve (AUC) of 0.82. These results outperform baseline models and show viability of computer vision approaches for pain detection of masked faces during procedural sedation. Cross-dataset performance is also examined when a model is trained on a publicly available dataset and tested on the sedation videos. The ways in which pain expressions differ in the two datasets are qualitatively examined.

The optimality and sensitivity of the empirical risk minimization problem with relative entropy regularization (ERM-RER) are investigated for the case in which the reference is a sigma-finite measure instead of a probability measure. This generalization allows for a larger degree of flexibility in the incorporation of prior knowledge over the set of models. In this setting, the interplay of the regularization parameter, the reference measure, the risk function, and the empirical risk induced by the solution of the ERM-RER problem is characterized. This characterization yields necessary and sufficient conditions for the existence of a regularization parameter that achieves an arbitrarily small empirical risk with arbitrarily high probability. The sensitivity of the expected empirical risk to deviations from the solution of the ERM-RER problem is studied. The sensitivity is then used to provide upper and lower bounds on the expected empirical risk. Moreover, it is shown that the expectation of the sensitivity is upper bounded, up to a constant factor, by the square root of the lautum information between the models and the datasets.

Supervised learning in reproducing kernel Hilbert space (RKHS) has been actively investigated since the early 1990s (Murphy, 2012; Christmann & Steinwart, 2008; Shawe-Taylor & Cristianini, 2004; Schölkopf & Smola, 2002; Boser et al., 1992). The notion of reproducing kernels as dot products in Hilbert spaces was first brought to the field of machine learning by Aizerman et al. (1964), while the theoretical foundation of reproducing kernels and their Hilbert spaces dates back to at least Aronszajn (1950). By virtue of the representer theorem (Schölkopf et al., 2001), we can compute the solution of an infinite-dimensional minimization problem in RKHS with given finite samples. In addition to the standard RKHSs, applying vector-valued RKHSs (vvRKHSs) to supervised learning has also been proposed and used in analyzing vector-valued data (Micchelli & Pontil, 2005; Álvarez et al., 2012; Kadri et al., 2016; Minh et al., 2016; Brouard et al., 2016; Laforgue et al., 2020; Huusari & Kadri, 2021). Generalization bounds of the supervised problems in RKHS and vvRKHS are also derived (Mohri et al., 2018; Caponnetto & De Vito, 2007; Audiffren & Kadri, 2013; Huusari & Kadri, 2021).

This paper studies reinforcement learning (RL) in doubly inhomogeneous environments under temporal non-stationarity and subject heterogeneity. In a number of applications, it is commonplace to encounter datasets generated by system dynamics that may change over time and population, challenging high-quality sequential decision making. Nonetheless, most existing RL solutions require either temporal stationarity or subject homogeneity, which would result in sub-optimal policies if both assumptions were violated. To address both challenges simultaneously, we propose an original algorithm to determine the ``best data chunks" that display similar dynamics over time and across individuals for policy learning, which alternates between most recent change point detection and cluster identification. Our method is general, and works with a wide range of clustering and change point detection algorithms. It is multiply robust in the sense that it takes multiple initial estimators as input and only requires one of them to be consistent. Moreover, by borrowing information over time and population, it allows us to detect weaker signals and has better convergence properties when compared to applying the clustering algorithm per time or the change point detection algorithm per subject. Empirically, we demonstrate the usefulness of our method through extensive simulations and a real data application.

The Expectation--Maximization (EM) algorithm is a simple meta-algorithm that has been used for many years as a methodology for statistical inference when there are missing measurements in the observed data or when the data is composed of observables and unobservables. Its general properties are well studied, and also, there are countless ways to apply it to individual problems. In this paper, we introduce the $em$ algorithm, an information geometric formulation of the EM algorithm, and its extensions and applications to various problems. Specifically, we will see that it is possible to formulate an outlier-robust inference algorithm, an algorithm for calculating channel capacity, parameter estimation methods on probability simplex, particular multivariate analysis methods such as principal component analysis in a space of probability models and modal regression, matrix factorization, and learning generative models, which have recently attracted attention in deep learning, from the geometric perspective.

The effectiveness of Bayesian Additive Regression Trees (BART) has been demonstrated in a variety of contexts including non-parametric regression and classification. A BART scheme for estimating the intensity of inhomogeneous Poisson processes is introduced. Poisson intensity estimation is a vital task in various applications including medical imaging, astrophysics and network traffic analysis. The new approach enables full posterior inference of the intensity in a non-parametric regression setting. The performance of the novel scheme is demonstrated through simulation studies on synthetic and real datasets up to five dimensions, and the new scheme is compared with alternative approaches.

We study a fundamental problem in structure-based drug design -- generating molecules that bind to specific protein binding sites. While we have witnessed the great success of deep generative models in drug design, the existing methods are mostly string-based or graph-based. They are limited by the lack of spatial information and thus unable to be applied to structure-based design tasks. Particularly, such models have no or little knowledge of how molecules interact with their target proteins exactly in 3D space. In this paper, we propose a 3D generative model that generates molecules given a designated 3D protein binding site. Specifically, given a binding site as the 3D context, our model estimates the probability density of atom's occurrences in 3D space -- positions that are more likely to have atoms will be assigned higher probability. To generate 3D molecules, we propose an auto-regressive sampling scheme -- atoms are sampled sequentially from the learned distribution until there is no room for new atoms. Combined with this sampling scheme, our model can generate valid and diverse molecules, which could be applicable to various structure-based molecular design tasks such as molecule sampling and linker design. Experimental results demonstrate that molecules sampled from our model exhibit high binding affinity to specific targets and good drug properties such as drug-likeness even if the model is not explicitly optimized for them.

We use learning to rank, sequence-based recommendation models, content or behavior representation-based algorithms, and collaborative filtering algorithms too. After the customer browses around, searching for hotels in city A, B or C, a substantial portion search for a single hotel and look at the responses/price/content to review. For such "direct hotel search" scenarios, it is prudent to show a few alternatives as well, for customers to compare and contrast them. More important if alternative hotels can bring higher value preposition to the business or to the customer (for ex., better service/value for same price). In this scenario, one could recommend hotels similar to the pivot hotel user has searched.

Bayesian optimization has emerged at the forefront of expensive black-box optimization due to its data efficiency. Recent years have witnessed a proliferation of studies on the development of new Bayesian optimization algorithms and their applications. Hence, this paper attempts to provide a comprehensive and updated survey of recent advances in Bayesian optimization and identify interesting open problems. We categorize the existing work on Bayesian optimization into nine main groups according to the motivations and focus of the proposed algorithms. For each category, we present the main advances with respect to the construction of surrogate models and adaptation of the acquisition functions. Finally, we discuss the open questions and suggest promising future research directions, in particular with regard to heterogeneity, privacy preservation, and fairness in distributed and federated optimization systems.