1,985 research outputs found

    Bayesian optimization for materials design

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    We introduce Bayesian optimization, a technique developed for optimizing time-consuming engineering simulations and for fitting machine learning models on large datasets. Bayesian optimization guides the choice of experiments during materials design and discovery to find good material designs in as few experiments as possible. We focus on the case when materials designs are parameterized by a low-dimensional vector. Bayesian optimization is built on a statistical technique called Gaussian process regression, which allows predicting the performance of a new design based on previously tested designs. After providing a detailed introduction to Gaussian process regression, we introduce two Bayesian optimization methods: expected improvement, for design problems with noise-free evaluations; and the knowledge-gradient method, which generalizes expected improvement and may be used in design problems with noisy evaluations. Both methods are derived using a value-of-information analysis, and enjoy one-step Bayes-optimality

    A User-Guided Bayesian Framework for Ensemble Feature Selection in Life Science Applications (UBayFS)

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    Feature selection represents a measure to reduce the complexity of high-dimensional datasets and gain insights into the systematic variation in the data. This aspect is of specific importance in domains that rely on model interpretability, such as life sciences. We propose UBayFS, an ensemble feature selection technique embedded in a Bayesian statistical framework. Our approach considers two sources of information: data and domain knowledge. We build a meta-model from an ensemble of elementary feature selectors and aggregate this information in a multinomial likelihood. The user guides UBayFS by weighting features and penalizing specific feature blocks or combinations, implemented via a Dirichlet-type prior distribution and a regularization term. In a quantitative evaluation, we demonstrate that our framework (a) allows for a balanced trade-off between user knowledge and data observations, and (b) achieves competitive performance with state-of-the-art methods
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