Dataset Information

Statistical Framework for Uncertainty Quantification in Computational Molecular Modeling.

ABSTRACT: As computational modeling, simulation, and predictions are becoming integral parts of biomedical pipelines, it behooves us to emphasize the reliability of the computational protocol. For any reported quantity of interest (QOI), one must also compute and report a measure of the uncertainty or error associated with the QOI. This is especially important in molecular modeling, since in most practical applications the inputs to the computational protocol are often noisy, incomplete, or low-resolution. Unfortunately, currently available modeling tools do not account for uncertainties and their effect on the final QOIs with sufficient rigor. We have developed a statistical framework that expresses the uncertainty of the QOI as the probability that the reported value deviates from the true value by more than some user-defined threshold. First, we provide a theoretical approach where this probability can be bounded using Azuma-Hoeffding like inequalities. Second, we approximate this probability empirically by sampling the space of uncertainties of the input and provide applications of our framework to bound uncertainties of several QOIs commonly used in molecular modeling. Finally, we also present several visualization techniques to effectively and quantitavely visualize the uncertainties: in the input, final QOIs, and also intermediate states.

SUBMITTER: Rasheed M

PROVIDER: S-EPMC6857703 | biostudies-literature | 2019 Jul-Aug

REPOSITORIES: biostudies-literature

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Publications

Statistical Framework for Uncertainty Quantification in Computational Molecular Modeling.

Rasheed Muhibur M Clement Nathan N Bhowmick Abhishek A Bajaj Chandrajit L CL

IEEE/ACM transactions on computational biology and bioinformatics 20171122 4

As computational modeling, simulation, and predictions are becoming integral parts of biomedical pipelines, it behooves us to emphasize the reliability of the computational protocol. For any reported quantity of interest (QOI), one must also compute and report a measure of the uncertainty or error associated with the QOI. This is especially important in molecular modeling, since in most practical applications the inputs to the computational protocol are often noisy, incomplete, or low-resolution ...[more]

PMID: 29989988

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Project description:Uncertainty analysis is the process of identifying limitations in scientific knowledge and evaluating their implications for scientific conclusions. In the context of microbial risk assessment, the uncertainty in the predicted microbial behavior can be an important component of the overall uncertainty. Conventional deterministic modeling approaches which provide point estimates of the pathogen's levels cannot quantify the uncertainty around the predictions. The objective of this study was to use Bayesian statistical modeling for describing uncertainty in predicted microbial thermal inactivation of Salmonella enterica Typhimurium DT104. A set of thermal inactivation data in broth with water activity adjusted to 0.75 at 9 different temperature conditions obtained from the ComBase database (www.combase.cc) was used. A log-linear microbial inactivation was used as a primary model while for secondary modeling, a linear relation between the logarithm of inactivation rate and temperature was assumed. For comparison, data were fitted with a two-step and a global Bayesian regression. Posterior distributions of model's parameters were used to predict Salmonella thermal inactivation. The combination of the joint posterior distributions of model's parameters allowed the prediction of cell density over time, total reduction time and inactivation rate as probability distributions at different time and temperature conditions. For example, for the time required to eliminate a Salmonella population of about 107 CFU/ml at 65°C, the model predicted a time distribution with a median of 0.40 min and 5th and 95th percentiles of 0.24 and 0.60 min, respectively. The validation of the model showed that it can describe successfully uncertainty in predicted thermal inactivation with most observed data being within the 95% prediction intervals of the model. The global regression approach resulted in less uncertain predictions compared to the two-step regression. The developed model could be used to quantify uncertainty in thermal inactivation in risk-based processing design as well as in risk assessment studies.

Dataset Information

Statistical Framework for Uncertainty Quantification in Computational Molecular Modeling.

Publications

Statistical Framework for Uncertainty Quantification in Computational Molecular Modeling.

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