Quantitative structure–selectivity relationships in enantioselective catalysis: past, present, and future

AF Zahrt, SV Athavale, SE Denmark - Chemical reviews, 2019 - ACS Publications
The dawn of the 21st century has brought with it a surge of research related to computer-
guided approaches to catalyst design. In the past two decades, chemoinformatics, the …

An empirical study on modeling and prediction of bitcoin prices with bayesian neural networks based on blockchain information

H Jang, J Lee - IEEE access, 2017 - ieeexplore.ieee.org
Bitcoin has recently attracted considerable attention in the fields of economics, cryptography,
and computer science due to its inherent nature of combining encryption technology and …

Model evaluation guidelines for geomagnetic index predictions

MW Liemohn, JP McCollough, VK Jordanova… - Space …, 2018 - Wiley Online Library
Geomagnetic indices are convenient quantities that distill the complicated physics of some
region or aspect of near‐Earth space into a single parameter. Most of the best‐known …

A survey of cross-validation procedures for model selection

S Arlot, A Celisse - 2010 - projecteuclid.org
Used to estimate the risk of an estimator or to perform model selection, cross-validation is a
widespread strategy because of its simplicity and its (apparent) universality. Many results …

[图书][B] Forecast verification: a practitioner's guide in atmospheric science

IT Jolliffe, DB Stephenson - 2012 - books.google.com
Forecast Verification: A Practioner's Guide in Atmospheric Science, 2nd Edition provides an
indispensible guide to this area of active research by combining depth of information with a …

A survey of Bayesian predictive methods for model assessment, selection and comparison

A Vehtari, J Ojanen - 2012 - projecteuclid.org
To date, several methods exist in the statistical literature for model assessment, which
purport themselves specifically as Bayesian predictive methods. The decision theoretic …

Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation

D Baumann, K Baumann - Journal of cheminformatics, 2014 - Springer
Background Generally, QSAR modelling requires both model selection and validation since
there is no a priori knowledge about the optimal QSAR model. Prediction errors (PE) are …

Improved analysis of multivariate data by variable stability scaling: application to NMR-based metabolic profiling

HC Keun, TMD Ebbels, H Antti, ME Bollard… - Analytica chimica …, 2003 - Elsevier
Variable scaling alters the covariance structure of data, affecting the outcome of multivariate
analysis and calibration. Here we present a new method, variable stability (VAST) scaling …

Identifying dieters who will develop an eating disorder: a prospective, population-based study

CG Fairburn, Z Cooper, HA Doll… - American Journal of …, 2005 - Am Psychiatric Assoc
OBJECTIVE: The aims of the study were to identify the characteristics of the dieters most at
risk of subsequently developing an eating disorder and to evaluate the feasibility of using a …

Sparse support vector machine for intrapartum fetal heart rate classification

J Spilka, J Frecon, R Leonarduzzi… - IEEE journal of …, 2016 - ieeexplore.ieee.org
Fetal heart rate (FHR) monitoring is routinely used in clinical practice to help obstetricians
assess fetal health status during delivery. However, early detection of fetal acidosis that …