Learning Latent Variable Gaussian Graphical Model for Biomolecular Network with Low Sample Complexity

Learning a Gaussian graphical model with latent variables is ill posed when there is insufficient sample complexity, thus having to be appropriately regularized. A common choice is convex l1 plus nuclear norm to regularize the searching process. However, the best estimator performance is not always achieved with these additive convex regularizations, especially when the sample complexity is low. In this paper, we consider a concave additive regularization which does not require the strong irrepresentable condition. We use concave regularization to correct the intrinsic estimation biases from Lasso and nuclear penalty as well. We establish the proximity operators for our concave regularizations, respectively, which induces sparsity and low rankness. In addition, we extend our method to also allow the decomposition of fused structure-sparsity plus low rankness, providing a powerful tool for models with temporal information. Specifically, we develop a nontrivial modified alternating direction method of multipliers with at least local convergence. Finally, we use both synthetic and real data to validate the excellence of our method. In the application of reconstructing two-stage cancer networks, “the Warburg effect” can be revealed directly

Moment-Based Variational Inference for Markov Jump Processes

We propose moment-based variational inference as a flexible framework for approximate smoothing of latent Markov jump processes. The main ingredient of our approach is to partition the set of all transitions of the latent process into classes. This allows to express the Kullback-Leibler divergence between the approximate and the exact posterior process in terms of a set of moment functions that arise naturally from the chosen partition. To illustrate possible choices of the partition, we consider special classes of jump processes that frequently occur in applications. We then extend the results to parameter inference and demonstrate the method on several examples.Comment: Accepted by the 36th International Conference on Machine Learning (ICML 2019

Machine Learning in Molecular Dynamics Simulations of Biomolecular Systems

Machine learning (ML) has emerged as a pervasive tool in science, engineering, and beyond. Its success has also led to several synergies with molecular dynamics (MD) simulations, which we use to identify and characterize the major metastable states of molecular systems. Typically, we aim to determine the relative stabilities of these states and how rapidly they interchange. This information allows mechanistic descriptions of molecular mechanisms, enables a quantitative comparison with experiments, and facilitates their rational design. ML impacts all aspects of MD simulations -- from analyzing the data and accelerating sampling to defining more efficient or more accurate simulation models.Comment: 36 pages, 4 figure

Tensor Regression

Regression analysis is a key area of interest in the field of data analysis and machine learning which is devoted to exploring the dependencies between variables, often using vectors. The emergence of high dimensional data in technologies such as neuroimaging, computer vision, climatology and social networks, has brought challenges to traditional data representation methods. Tensors, as high dimensional extensions of vectors, are considered as natural representations of high dimensional data. In this book, the authors provide a systematic study and analysis of tensor-based regression models and their applications in recent years. It groups and illustrates the existing tensor-based regression methods and covers the basics, core ideas, and theoretical characteristics of most tensor-based regression methods. In addition, readers can learn how to use existing tensor-based regression methods to solve specific regression tasks with multiway data, what datasets can be selected, and what software packages are available to start related work as soon as possible. Tensor Regression is the first thorough overview of the fundamentals, motivations, popular algorithms, strategies for efficient implementation, related applications, available datasets, and software resources for tensor-based regression analysis. It is essential reading for all students, researchers and practitioners of working on high dimensional data.Comment: 187 pages, 32 figures, 10 table