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Molecular Property Prediction (MPP) is vital for drug discovery, crop protection, and environmental science. Over the last decades, diverse computational techniques have been developed, from using simple physical and chemical properties and…

Machine Learning · Computer Science 2024-04-08 Afnan Sultan , Jochen Sieg , Miriam Mathea , Andrea Volkamer

Estimating the health impacts of exposure to a mixture of chemicals poses many statistical challenges: multiple correlated exposure variables, moderate to high dimensionality, and possible nonlinear and interactive health effects of mixture…

Methodology · Statistics 2025-12-04 Nate Wiecha , Emily Griffith , Brian J. Reich , Jane A. Hoppin

Interpretable machine learning is rapidly becoming a crucial tool for scientific discovery. Among existing approaches, variational autoencoders (VAEs) have shown promise in extracting the hidden physical features of some input data, with no…

In spite of increased attention on explainable machine learning models, explaining multi-output predictions has not yet been extensively addressed. Methods that use Shapley values to attribute feature contributions to the decision making…

Machine Learning · Computer Science 2023-03-31 Célia Wafa Ayad , Thomas Bonnier , Benjamin Bosch , Jesse Read

Evolving software is challenging, even more when it exists in many different variants. Such software evolves not only in time, but also in space--another dimension of complexity. While evolution in space is supported by a variety of…

Software Engineering · Computer Science 2021-12-03 Christoph Derks , Daniel Strüber , Thorsten Berger

Estimating the number of the number of people from hidden and/or marginalised populations - such as people dependent on opioids or cocaine - is important to guide policy decisions and provision of harm reduction services. Methods such as…

Mixture models are widely used in Bayesian statistics and machine learning, in particular in computational biology, natural language processing and many other fields. Variational inference, a technique for approximating intractable…

Statistics Theory · Mathematics 2020-08-03 Badr-Eddine Chérief-Abdellatif , Pierre Alquier

We introduce a novel class of factor analysis methodologies for the joint analysis of multiple studies. The goal is to separately identify and estimate 1) common factors shared across multiple studies, and 2) study-specific factors. We…

Applications · Statistics 2018-06-27 Roberta De Vito , Ruggero Bellio , Lorenzo Trippa , Giovanni Parmigiani

Mixed-effects regression models represent a useful subclass of regression models for grouped data; the introduction of random effects allows for the correlation between observations within each group to be conveniently captured when…

Methodology · Statistics 2024-09-25 Jackson Zhou , John T. Ormerod , Clara Grazian

In causal inference, and specifically in the \textit{Causes of Effects} problem, one is interested in how to use statistical evidence to understand causation in an individual case, and so how to assess the so-called {\em probability of…

Methodology · Statistics 2018-10-23 Fabio Corradi , Monica Musio

We propose a novel regression adjustment method designed for estimating distributional treatment effect parameters in randomized experiments. Randomized experiments have been extensively used to estimate treatment effects in various…

Econometrics · Economics 2024-07-24 Undral Byambadalai , Tatsushi Oka , Shota Yasui

Prediction, where observed data is used to quantify uncertainty about a future observation, is a fundamental problem in statistics. Prediction sets with coverage probability guarantees are a common solution, but these do not provide…

Statistics Theory · Mathematics 2022-11-22 Leonardo Cella , Ryan Martin

Variational autoencoders (VAEs) are used for transfer learning across various research domains such as music generation or medical image analysis. However, there is no principled way to assess before transfer which components to retrain or…

Machine Learning · Computer Science 2023-04-24 Lisa Bonheme , Marek Grzes

The practical impact of deep learning on complex supervised learning problems has been significant, so much so that almost every Artificial Intelligence problem, or at least a portion thereof, has been somehow recast as a deep learning…

Machine Learning · Statistics 2018-03-19 Housam Khalifa Bashier Babiker , Randy Goebel

Estimating heterogeneous treatment effects has become increasingly important in many fields and life and death decisions are now based on these estimates: for example, selecting a personalized course of medical treatment. Recently, a…

Methodology · Statistics 2019-04-01 Sören R. Künzel , Simon J. S. Walter , Jasjeet S. Sekhon

The development of molecular diagnostic tools to achieve individualized medicine requires identifying predictive biomarkers associated with subgroups of individuals who might receive beneficial or harmful effects from different available…

Methodology · Statistics 2020-01-20 Shonosuke Sugasawa , Hisashi Noma

Expectation propagation (EP) is a family of algorithms for performing approximate inference in probabilistic models. The updates of EP involve the evaluation of moments -- expectations of certain functions -- which can be estimated from…

Machine Learning · Statistics 2024-10-30 Jonathan So , Richard E. Turner

Establishing profitable trading strategies in financial markets is a challenging task. While traditional methods like technical analysis have long served as foundational tools for traders to recognize and act upon market patterns, the…

Neural and Evolutionary Computing · Computer Science 2025-04-09 Rui Menoita , Sara Silva

Over the last decade, the number of randomized trials of programs to reduce intimate partner violence (IPV) has grown precipitously. However, most trials continue to measure and code violence using standards originally designed for global…

Applications · Statistics 2022-09-28 Christopher Boyer , Sangeeta Chatterji , Jasper Cooper , Lori Heise

Generalizing causal estimates in randomized experiments to a broader target population is essential for guiding decisions by policymakers and practitioners in the social and biomedical sciences. While recent papers developed various…

Methodology · Statistics 2021-11-03 Melody Huang , Naoki Egami , Erin Hartman , Luke Miratrix
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