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Context: Software quality is a complex concept. Therefore, assessing and predicting it is still challenging in practice as well as in research. Activity-based quality models break down this complex concept into concrete definitions, more…

Software Engineering · Computer Science 2016-12-01 Stefan Wagner

The prediction of chemical reactions has gained significant interest within the machine learning community in recent years, owing to its complexity and crucial applications in chemistry. However, model evaluation for this task has been…

We describe a method for Bayesian optimization by which one may incorporate data from multiple systems whose quantitative interrelationships are unknown a priori. All general (nonreal-valued) features of the systems are associated with…

Machine Learning · Computer Science 2020-01-06 Steven Atkinson , Sayan Ghosh , Natarajan Chennimalai-Kumar , Genghis Khan , Liping Wang

Numerical simulations are widely used to predict the behavior of physical systems, with Bayesian approaches being particularly well suited for this purpose. However, experimental observations are necessary to calibrate certain simulator…

The performance of many machine learning models depends on their hyper-parameter settings. Bayesian Optimization has become a successful tool for hyper-parameter optimization of machine learning algorithms, which aims to identify optimal…

Machine Learning · Computer Science 2020-08-04 Lidan Wang , Franck Dernoncourt , Trung Bui

Living organisms survive and multiply even though they have uncertain and incomplete information about their environment and imperfect models to predict the consequences of their actions. Bayesian models have been proposed to face this…

Emerging Technologies · Computer Science 2015-11-13 Jacques Droulez , David Colliaux , Audrey Houillon , Pierre Bessière

Bayesian network models are finding success in characterizing enzyme-catalyzed reactions, slow conformational changes, predicting enzyme inhibition, and genomics. In this work, we apply them to statistical modeling of peptides by…

Applications · Statistics 2018-10-09 Rainier Barrett , Shaoyi Jiang , Andrew D White

Modeling structure in complex networks using Bayesian non-parametrics makes it possible to specify flexible model structures and infer the adequate model complexity from the observed data. This paper provides a gentle introduction to…

Machine Learning · Statistics 2013-12-23 Mikkel N. Schmidt , Morten Mørup

This paper addresses patient heterogeneity associated with prediction problems in biomedical applications. We propose a systematic hypothesis testing approach to determine the existence of patient subgroup structure and the number of…

Methodology · Statistics 2021-01-08 Xu Gao , Weining Shen , Jing Ning , Ziding Feng , Jianhua Hu

Counterfactual analysis is intuitively performed by humans on a daily basis eg. "What should I have done differently to get the loan approved?". Such counterfactual questions also steer the formulation of scientific hypotheses. More…

Machine Learning · Computer Science 2023-09-18 Juliane Weilbach , Sebastian Gerwinn , Melih Kandemir , Martin Fraenzle

Dynamical systems modeling, particularly via systems of ordinary differential equations, has been used to effectively capture the temporal behavior of different biochemical components in signal transduction networks. Despite the recent…

Quantitative Methods · Quantitative Biology 2023-01-06 Nathaniel J. Linden , Boris Kramer , Padmini Rangamani

Here we focus on the challenge of verifying the correctness of molecular implementations of abstract chemical reaction networks, where operation in a well-mixed "soup" of molecules is stochastic, asynchronous, concurrent, and often involves…

Computational Engineering, Finance, and Science · Computer Science 2019-10-01 Seung Woo Shin , Chris Thachuk , Erik Winfree

Recent advances in drug discovery have demonstrated that incorporating side information (e.g., chemical properties about drugs and genomic information about diseases) often greatly improves prediction performance. However, these side…

Machine Learning · Computer Science 2026-03-20 Sijian Fan , Liyan Xiong , Dayuan Wang , Guoshuai Cai , Ray Bai

The evaluation of a multifaceted program against extreme poverty in different developing countries gave encouraging results, but with important heterogeneity between countries. This master thesis proposes to study this heterogeneity with a…

Econometrics · Economics 2021-09-15 Louis Charlot

The overall predictive uncertainty of a trained predictor can be decomposed into separate contributions due to epistemic and aleatoric uncertainty. Under a Bayesian formulation, assuming a well-specified model, the two contributions can be…

Machine Learning · Computer Science 2021-10-22 Sharu Theresa Jose , Sangwoo Park , Osvaldo Simeone

High-throughput data analyses are becoming common in biology, communications, economics and sociology. The vast amounts of data are usually represented in the form of matrices and can be considered as knowledge networks. Spectra-based…

Quantitative Methods · Quantitative Biology 2010-01-06 Viet-Anh Nguyen , Zdena Koukolikova-Nicola , Franco Bagnoli , Pietro Lio

The Bayesian approach to data analysis provides a powerful way to handle uncertainty in all observations, model parameters, and model structure using probability theory. Probabilistic programming languages make it easier to specify and fit…

Environmental health researchers may aim to identify exposure patterns that represent sources, product use, or behaviors that give rise to mixtures of potentially harmful environmental chemical exposures. We present Bayesian non-parametric…

The assessment of diversity and similarity is relevant in monitoring the status of ecosystems. The respective indicators are based on the taxonomic composition of biological communities of interest, currently estimated through the…

Applications · Statistics 2018-10-12 Fabio Divino , Johanna Ärje , Antti Penttinen , Kristian Meissner , Salme Kärkkäinen

Methane gas hydrates have increasingly become a topic of interest because of their potential as a future energy resource. There are significant economical and environmental risks associated with extraction from hydrate reservoirs, so a…

Numerical Analysis · Mathematics 2019-08-28 Mario Teixeira Parente , Steven Mattis , Shubhangi Gupta , Christian Deusner , Barbara Wohlmuth