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Evaluating accessible conformational space is computationally expensive and thermal motions are partly neglected in computer models of molecular interactions. This produces error into the estimates of binding strength. We introduce a method…

Quantitative Methods · Quantitative Biology 2016-12-13 Riku Hakulinen , Santeri Puranen

Statistical and structural modeling represent two distinct approaches to data analysis. In this paper, we propose a set of novel methods for combining statistical and structural models for improved prediction and causal inference. Our first…

Econometrics · Economics 2020-06-11 Jiaming Mao , Jingzhi Xu

The structure of proteins is essential for its function. The determination of protein structures is possible by experimental or predicted by computational methods, but also a combination of both approaches is possible. Here, first an…

Other Quantitative Biology · Quantitative Biology 2020-03-03 Gerhard Mayer

Set classification problems arise when classification tasks are based on sets of observations as opposed to individual observations. In set classification, a classification rule is trained with $N$ sets of observations, where each set is…

Methodology · Statistics 2016-03-08 Sungkyu Jung , Xingye Qiao

This paper describes measures for evaluating the three determinants of how well a probabilistic classifier performs on a given test set. These determinants are the appropriateness, for the test set, of the results of (1) feature selection,…

cmp-lg · Computer Science 2008-02-03 Rebecca Bruce , Janyce Wiebe , Ted Pedersen

The selection of the best classification algorithm for a given dataset is a very widespread problem. It is also a complex one, in the sense it requires to make several important methodological choices. Among them, in this work we focus on…

Machine Learning · Computer Science 2012-07-18 Vincent Labatut , Hocine Cherifi

A composite likelihood is an inference function derived by multiplying a set of likelihood components. This approach provides a flexible framework for drawing inference when the likelihood function of a statistical model is computationally…

Methodology · Statistics 2024-12-10 Giuseppe Alfonzetti , Ruggero Bellio , Yunxiao Chen , Irini Moustaki

In regression analysis, associations between continuous predictors and the outcome are often assumed to be linear. However, modeling the associations as non-linear can improve model fit. Many flexible modeling techniques, like (fractional)…

Existing methods for complexity estimation are typically developed for entire documents. This limitation in scope makes them inapplicable for shorter pieces of text, such as health assessment tools. These typically consist of lists of…

Computation and Language · Computer Science 2024-04-02 Sondre Wold , Petter Mæhlum , Oddbjørn Hove

One way to investigate the precision of estimates likely to result from planned experiments and planned epidemiological studies is to simulate a large number of possible outcomes and analyse the sets of possible results. This appears to be…

Computation · Statistics 2013-06-28 G. K. Robinson , L. M. Ryan

In this paper we investigate the question of how much combined measurements can increase the accuracy of additive quantities. Therefore, we consider a set of measurements from a selection of all possible combinations of the $n$ labeled…

Data Analysis, Statistics and Probability · Physics 2022-05-18 B. Mirbach , M. Boguslawski

We propose a general approach to construct weighted likelihood estimating equations with the aim of obtain robust estimates. The weight, attached to each score contribution, is evaluated by comparing the statistical data depth at the model…

Methodology · Statistics 2018-02-16 Claudio Agostinelli

In machine learning, metric elicitation refers to the selection of performance metrics that best reflect an individual's implicit preferences for a given application. Currently, metric elicitation methods only consider metrics that depend…

Machine Learning · Computer Science 2025-01-03 Chethan Bhateja , Joseph O'Brien , Afnaan Hashmi , Eva Prakash

Motivated by the goals of dataset pruning and defect identification, a growing body of methods have been developed to score individual examples within a dataset. These methods, which we call "example difficulty scores", are typically used…

Machine Learning · Computer Science 2024-01-04 Devin Kwok , Nikhil Anand , Jonathan Frankle , Gintare Karolina Dziugaite , David Rolnick

High-throughput scientific studies involving no clear a'priori hypothesis are common. For example, a large-scale genomic study of a disease may examine thousands of genes without hypothesizing that any specific gene is responsible for the…

Methodology · Statistics 2012-03-02 Babak Shahbaba

Set classification aims to classify a set of observations as a whole, as opposed to classifying individual observations separately. To formally understand the unfamiliar concept of binary set classification, we first investigate the optimal…

Machine Learning · Statistics 2020-06-29 Zhao Ren , Sungkyu Jung , Xingye Qiao

Several performance measures can be used for evaluating classification results: accuracy, F-measure, and many others. Can we say that some of them are better than others, or, ideally, choose one measure that is best in all situations? To…

Machine Learning · Computer Science 2022-01-25 Martijn Gösgens , Anton Zhiyanov , Alexey Tikhonov , Liudmila Prokhorenkova

Network surveys of key populations at risk for HIV are an essential part of the effort to understand how the epidemic spreads and how it can be prevented. Estimation of population values from the sample data has been probematical, however,…

Applications · Statistics 2019-09-12 Steve Thompson

Estimating the effect of treatments from natural experiments, where treatments are pre-assigned, is an important and well-studied problem. We introduce a novel natural experiment dataset obtained from an early childhood literacy nonprofit.…

Machine Learning · Statistics 2024-09-10 R. Teal Witter , Christopher Musco

The non-identifiability of the competing risks model requires researchers to work with restrictions on the model to obtain informative results. We present a new identifiability solution based on an exclusion restriction. Many areas of…

Methodology · Statistics 2023-09-06 Munir Hiabu , Simon M. S. LU , Ralf A. Wilke