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We develop a simple but rigorous model of protein-protein association kinetics based on diffusional association on free energy landscapes obtained by sampling configurations within and surrounding the native complex binding funnels. Guided…

Biomolecules · Quantitative Biology 2007-05-23 Maximilian Schlosshauer , David Baker

Envelope model also known as multivariate regression model was proposed to solve the multiple response regression problems. It measures the linear association between predictors and multiple responses by using the minimal reducing subspace…

Methodology · Statistics 2018-05-07 Bochao Jia

Imputing missing values is an important preprocessing step in data analysis, but the literature offers little guidance on how to choose between different imputation models. This letter suggests adopting the imputation model that generates a…

Methodology · Statistics 2021-07-13 Moritz Marbach

Multivariate bounded discrete data arises in many fields. In the setting of dementia studies, such data is collected when individuals complete neuropsychological tests. We outline a modeling and inference procedure that can model the joint…

Methodology · Statistics 2026-02-10 Daniel Suen , Yen-Chi Chen

Missing data are a common problem for both the construction and implementation of a prediction algorithm. Pattern mixture kernel submodels (PMKS) - a series of submodels for every missing data pattern that are fit using only data from that…

Methodology · Statistics 2017-04-27 Sarah Fletcher Mercaldo , Jeffrey D. Blume

Accurate prediction of protein-ligand binding affinities is crucial for drug development. Recent advances in machine learning show promising results on this task. However, these methods typically rely heavily on labeled data, which can be…

Machine Learning · Computer Science 2024-06-13 Meng Liu , Saee Gopal Paliwal

How and where proteins interface with one another can ultimately impact the proteins' functions along with a range of other biological processes. As such, precise computational methods for protein interface prediction (PIP) come highly…

Quantitative Methods · Quantitative Biology 2021-10-08 Alex Morehead , Chen Chen , Ada Sedova , Jianlin Cheng

We describe the Bedside Patient Rescue (BPR) project, the goal of which is risk prediction of adverse events for non-ICU patients using ~200 variables (vitals, lab results, assessments, ...). There are several missing predictor values for…

We are concerned in clustering continuous data sets subject to non-ignorable missingness. We perform clustering with a specific semi-parametric mixture, under the assumption of conditional independence given the component. The mixture model…

Methodology · Statistics 2021-07-20 Marie Du Roy de Chaumaray , Matthieu Marbac

Predicting the physico-chemical properties of pure substances and mixtures is a central task in thermodynamics. Established prediction methods range from fully physics-based ab-initio calculations, which are only feasible for very simple…

Machine Learning · Computer Science 2024-12-02 Johannes Zenn , Dominik Gond , Fabian Jirasek , Robert Bamler

We introduce a new nonlinear model for classification, in which we model the joint distribution of response variable, y, and covariates, x, non-parametrically using Dirichlet process mixtures. We keep the relationship between y and x linear…

Statistics Theory · Mathematics 2007-05-23 Babak Shahbaba , Radford M. Neal

We revisit the classical causal inference problem of estimating the average treatment effect in the presence of fully observed confounding variables using two-stage semiparametric methods. In existing theoretical studies of methods such as…

Methodology · Statistics 2022-05-23 Steve Yadlowsky

Automated analysis of tissue sections allows a better understanding of disease biology and may reveal biomarkers that could guide prognosis or treatment selection. In digital pathology, less abundant cell types can be of biological…

Image and Video Processing · Electrical Eng. & Systems 2021-02-24 Yeman Brhane Hagos , Catherine SY Lecat , Dominic Patel , Lydia Lee , Thien-An Tran , Manuel Rodriguez- Justo , Kwee Yong , Yinyin Yuan

Semicontinuous outcomes occur frequently in health services, insurance, and cost studies. Standard nonparametric density estimators are not well suited to such data because they do not naturally accommodate the mixed structure, the…

Methodology · Statistics 2026-05-06 Guanjie Lyu , Frédéric Ouimet , Cindy Feng

Nonlinear mixed effects models have received a great deal of attention in the statistical literature in recent years because of their flexibility in handling longitudinal studies, including human immunodeficiency virus viral dynamics,…

Methodology · Statistics 2021-09-28 Fernanda L. Schumacher , Dipak K. Dey , Victor H. Lachos

Multivariate density estimation is a popular technique in statistics with wide applications including regression models allowing for heteroskedasticity in conditional variances. The estimation problems become more challenging when…

Methodology · Statistics 2018-08-15 Zhen Li , Lili Wu , Weilian Zhou , Sujit Ghosh

Nanobodies are small antibody fragments derived from camelids that selectively bind to antigens. These proteins have marked physicochemical properties that support advanced therapeutics, including treatments for SARS-CoV-2. To realize their…

Quantitative Methods · Quantitative Biology 2021-10-18 Chris McKennan , Zhe Sang , Yi Shi

Linear mixed-effects model (LMM) is a cornerstone of longitudinal data analysis, but is limited to adeptly make heterogeneous analyses predictable under both group-specific fixed effects and subject-specific random effects. To address this…

Methodology · Statistics 2026-03-10 Xinkai Yue , Xiaodong Yan , Haohui Han , Liya Fu

Peptides play a pivotal role in a wide range of biological activities through participating in up to 40% protein-protein interactions in cellular processes. They also demonstrate remarkable specificity and efficacy, making them promising…

Biomolecules · Quantitative Biology 2024-02-09 Song Yin , Xuenan Mi , Diwakar Shukla

To confer high specificity and affinity in binding, contacts at interfaces between two interacting macromolecules are expected to exhibit pair preferences for types of atoms or residues. Here we quantify these preferences by measuring the…

Biomolecules · Quantitative Biology 2007-05-23 William W. Chen , Paul J. Choi , Jason E. Donald , Eugene I. Shakhnovich