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We develop scalable randomized kernel methods for jointly associating data from multiple sources and simultaneously predicting an outcome or classifying a unit into one of two or more classes. The proposed methods model nonlinear relationships in multiview data together with predicting a clinical outcome and are capable of identifying variables or groups of variables that best contribute to the relationships among the views. We use the idea that random Fourier bases can approximate shift-invariant kernel functions to construct nonlinear mappings of each view and we use these mappings and the outcome variable to learn view-independent low-dimensional representations. Through simulation studies, we show that the proposed methods outperform several other linear and nonlinear methods for multiview data integration. When the proposed methods were applied to gene expression, metabolomics, proteomics, and lipidomics data pertaining to COVID-19, we identified several molecular signatures forCOVID-19 status and severity. Results from our real data application and simulations with small sample sizes suggest that the proposed methods may be useful for small sample size problems. Availability: Our algorithms are implemented in Pytorch and interfaced in R and would be made available at: //github.com/lasandrall/RandMVLearn.

High-dimensional multimodal data arises in many scientific fields. The integration of multimodal data becomes challenging when there is no known correspondence between the samples and the features of different datasets. To tackle this challenge, we introduce AVIDA, a framework for simultaneously performing data alignment and dimension reduction. In the numerical experiments, Gromov-Wasserstein optimal transport and t-distributed stochastic neighbor embedding are used as the alignment and dimension reduction modules respectively. We show that AVIDA correctly aligns high-dimensional datasets without common features with four synthesized datasets and two real multimodal single-cell datasets. Compared to several existing methods, we demonstrate that AVIDA better preserves structures of individual datasets, especially distinct local structures in the joint low-dimensional visualization, while achieving comparable alignment performance. Such a property is important in multimodal single-cell data analysis as some biological processes are uniquely captured by one of the datasets. In general applications, other methods can be used for the alignment and dimension reduction modules.

Responsible use of data is an indispensable part of any machine learning (ML) implementation. ML developers must carefully collect and curate their datasets, and document their provenance. They must also make sure to respect intellectual property rights, preserve individual privacy, and use data in an ethical way. Over the past few years, ML models have significantly increased in size and complexity. These models require a very large amount of data and compute capacity to train, to the extent that any defects in the training corpus cannot be trivially remedied by retraining the model from scratch. Despite sophisticated controls on training data and a significant amount of effort dedicated to ensuring that training corpora are properly composed, the sheer volume of data required for the models makes it challenging to manually inspect each datum comprising a training corpus. One potential fix for training corpus data defects is model disgorgement -- the elimination of not just the improperly used data, but also the effects of improperly used data on any component of an ML model. Model disgorgement techniques can be used to address a wide range of issues, such as reducing bias or toxicity, increasing fidelity, and ensuring responsible usage of intellectual property. In this paper, we introduce a taxonomy of possible disgorgement methods that are applicable to modern ML systems. In particular, we investigate the meaning of "removing the effects" of data in the trained model in a way that does not require retraining from scratch.

Making causal inferences from observational studies can be challenging when confounders are missing not at random. In such cases, identifying causal effects is often not guaranteed. Motivated by a real example, we consider a treatment-independent missingness assumption under which we establish the identification of causal effects when confounders are missing not at random. We propose a weighted estimating equation (WEE) approach for estimating model parameters and introduce three estimators for the average causal effect, based on regression, propensity score weighting, and doubly robust estimation. We evaluate the performance of these estimators through simulations, and provide a real data analysis to illustrate our proposed method.

Recent advances of data-driven machine learning have revolutionized fields like computer vision, reinforcement learning, and many scientific and engineering domains. In many real-world and scientific problems, systems that generate data are governed by physical laws. Recent work shows that it provides potential benefits for machine learning models by incorporating the physical prior and collected data, which makes the intersection of machine learning and physics become a prevailing paradigm. In this survey, we present this learning paradigm called Physics-Informed Machine Learning (PIML) which is to build a model that leverages empirical data and available physical prior knowledge to improve performance on a set of tasks that involve a physical mechanism. We systematically review the recent development of physics-informed machine learning from three perspectives of machine learning tasks, representation of physical prior, and methods for incorporating physical prior. We also propose several important open research problems based on the current trends in the field. We argue that encoding different forms of physical prior into model architectures, optimizers, inference algorithms, and significant domain-specific applications like inverse engineering design and robotic control is far from fully being explored in the field of physics-informed machine learning. We believe that this study will encourage researchers in the machine learning community to actively participate in the interdisciplinary research of physics-informed machine learning.

Classic algorithms and machine learning systems like neural networks are both abundant in everyday life. While classic computer science algorithms are suitable for precise execution of exactly defined tasks such as finding the shortest path in a large graph, neural networks allow learning from data to predict the most likely answer in more complex tasks such as image classification, which cannot be reduced to an exact algorithm. To get the best of both worlds, this thesis explores combining both concepts leading to more robust, better performing, more interpretable, more computationally efficient, and more data efficient architectures. The thesis formalizes the idea of algorithmic supervision, which allows a neural network to learn from or in conjunction with an algorithm. When integrating an algorithm into a neural architecture, it is important that the algorithm is differentiable such that the architecture can be trained end-to-end and gradients can be propagated back through the algorithm in a meaningful way. To make algorithms differentiable, this thesis proposes a general method for continuously relaxing algorithms by perturbing variables and approximating the expectation value in closed form, i.e., without sampling. In addition, this thesis proposes differentiable algorithms, such as differentiable sorting networks, differentiable renderers, and differentiable logic gate networks. Finally, this thesis presents alternative training strategies for learning with algorithms.

A proper fusion of complex data is of interest to many researchers in diverse fields, including computational statistics, computational geometry, bioinformatics, machine learning, pattern recognition, quality management, engineering, statistics, finance, economics, etc. It plays a crucial role in: synthetic description of data processes or whole domains, creation of rule bases for approximate reasoning tasks, reaching consensus and selection of the optimal strategy in decision support systems, imputation of missing values, data deduplication and consolidation, record linkage across heterogeneous databases, and clustering. This open-access research monograph integrates the spread-out results from different domains using the methodology of the well-established classical aggregation framework, introduces researchers and practitioners to Aggregation 2.0, as well as points out the challenges and interesting directions for further research.

Since deep neural networks were developed, they have made huge contributions to everyday lives. Machine learning provides more rational advice than humans are capable of in almost every aspect of daily life. However, despite this achievement, the design and training of neural networks are still challenging and unpredictable procedures. To lower the technical thresholds for common users, automated hyper-parameter optimization (HPO) has become a popular topic in both academic and industrial areas. This paper provides a review of the most essential topics on HPO. The first section introduces the key hyper-parameters related to model training and structure, and discusses their importance and methods to define the value range. Then, the research focuses on major optimization algorithms and their applicability, covering their efficiency and accuracy especially for deep learning networks. This study next reviews major services and toolkits for HPO, comparing their support for state-of-the-art searching algorithms, feasibility with major deep learning frameworks, and extensibility for new modules designed by users. The paper concludes with problems that exist when HPO is applied to deep learning, a comparison between optimization algorithms, and prominent approaches for model evaluation with limited computational resources.

To solve the information explosion problem and enhance user experience in various online applications, recommender systems have been developed to model users preferences. Although numerous efforts have been made toward more personalized recommendations, recommender systems still suffer from several challenges, such as data sparsity and cold start. In recent years, generating recommendations with the knowledge graph as side information has attracted considerable interest. Such an approach can not only alleviate the abovementioned issues for a more accurate recommendation, but also provide explanations for recommended items. In this paper, we conduct a systematical survey of knowledge graph-based recommender systems. We collect recently published papers in this field and summarize them from two perspectives. On the one hand, we investigate the proposed algorithms by focusing on how the papers utilize the knowledge graph for accurate and explainable recommendation. On the other hand, we introduce datasets used in these works. Finally, we propose several potential research directions in this field.

Machine-learning models have demonstrated great success in learning complex patterns that enable them to make predictions about unobserved data. In addition to using models for prediction, the ability to interpret what a model has learned is receiving an increasing amount of attention. However, this increased focus has led to considerable confusion about the notion of interpretability. In particular, it is unclear how the wide array of proposed interpretation methods are related, and what common concepts can be used to evaluate them. We aim to address these concerns by defining interpretability in the context of machine learning and introducing the Predictive, Descriptive, Relevant (PDR) framework for discussing interpretations. The PDR framework provides three overarching desiderata for evaluation: predictive accuracy, descriptive accuracy and relevancy, with relevancy judged relative to a human audience. Moreover, to help manage the deluge of interpretation methods, we introduce a categorization of existing techniques into model-based and post-hoc categories, with sub-groups including sparsity, modularity and simulatability. To demonstrate how practitioners can use the PDR framework to evaluate and understand interpretations, we provide numerous real-world examples. These examples highlight the often under-appreciated role played by human audiences in discussions of interpretability. Finally, based on our framework, we discuss limitations of existing methods and directions for future work. We hope that this work will provide a common vocabulary that will make it easier for both practitioners and researchers to discuss and choose from the full range of interpretation methods.