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  1. Abstract Bayesian optimization (BO) is an indispensable tool to optimize objective functions that either do not have known functional forms or are expensive to evaluate. Currently, optimal experimental design is always conducted within the workflow of BO leading to more efficient exploration of the design space compared to traditional strategies. This can have a significant impact on modern scientific discovery, in particular autonomous materials discovery, which can be viewed as an optimization problem aimed at looking for the maximum (or minimum) point for the desired materials properties. The performance of BO-based experimental design depends not only on the adopted acquisitionmore »function but also on the surrogate models that help to approximate underlying objective functions. In this paper, we propose a fully autonomous experimental design framework that uses more adaptive and flexible Bayesian surrogate models in a BO procedure, namely Bayesian multivariate adaptive regression splines and Bayesian additive regression trees. They can overcome the weaknesses of widely used Gaussian process-based methods when faced with relatively high-dimensional design space or non-smooth patterns of objective functions. Both simulation studies and real-world materials science case studies demonstrate their enhanced search efficiency and robustness.« less
    Free, publicly-accessible full text available December 1, 2022
  2. Abstract Motivation It is well known that the integration among different data-sources is reliable because of its potential of unveiling new functionalities of the genomic expressions, which might be dormant in a single-source analysis. Moreover, different studies have justified the more powerful analyses of multi-platform data. Toward this, in this study, we consider the circadian genes’ omics profile, such as copy number changes and RNA-sequence data along with their survival response. We develop a Bayesian structural equation modeling coupled with linear regressions and log normal accelerated failure-time regression to integrate the information between these two platforms to predict the survivalmore »of the subjects. We place conjugate priors on the regression parameters and derive the Gibbs sampler using the conditional distributions of them. Results Our extensive simulation study shows that the integrative model provides a better fit to the data than its closest competitor. The analyses of glioblastoma cancer data and the breast cancer data from TCGA, the largest genomics and transcriptomics database, support our findings. Availability and implementation The developed method is wrapped in R package available at https://github.com/MAITYA02/semmcmc. Supplementary information Supplementary data are available at Bioinformatics online.« less
  3. Summary We develop a Bayesian methodology aimed at simultaneously estimating low-rank and row-sparse matrices in a high-dimensional multiple-response linear regression model. We consider a carefully devised shrinkage prior on the matrix of regression coefficients which obviates the need to specify a prior on the rank, and shrinks the regression matrix towards low-rank and row-sparse structures. We provide theoretical support to the proposed methodology by proving minimax optimality of the posterior mean under the prediction risk in ultra-high-dimensional settings where the number of predictors can grow subexponentially relative to the sample size. A one-step post-processing scheme induced by group lasso penaltiesmore »on the rows of the estimated coefficient matrix is proposed for variable selection, with default choices of tuning parameters. We additionally provide an estimate of the rank using a novel optimization function achieving dimension reduction in the covariate space. We exhibit the performance of the proposed methodology in an extensive simulation study and a real data example.« less