Dataset Information

A General Accelerated Degradation Model Based on the Wiener Process.

ABSTRACT: Accelerated degradation testing (ADT) is an efficient tool to conduct material service reliability and safety evaluations by analyzing performance degradation data. Traditional stochastic process models are mainly for linear or linearization degradation paths. However, those methods are not applicable for the situations where the degradation processes cannot be linearized. Hence, in this paper, a general ADT model based on the Wiener process is proposed to solve the problem for accelerated degradation data analysis. The general model can consider the unit-to-unit variation and temporal variation of the degradation process, and is suitable for both linear and nonlinear ADT analyses with single or multiple acceleration variables. The statistical inference is given to estimate the unknown parameters in both constant stress and step stress ADT. The simulation example and two real applications demonstrate that the proposed method can yield reliable lifetime evaluation results compared with the existing linear and time-scale transformation Wiener processes in both linear and nonlinear ADT analyses.

SUBMITTER: Liu L

PROVIDER: S-EPMC5456960 | biostudies-other | 2016 Dec

REPOSITORIES: biostudies-other

ACCESS DATA

Similar Datasets

Project description:A variety of fields would benefit from accurate [Formula: see text] predictions, especially drug design due to the effect a change in ionization state can have on a molecule's physiochemical properties. Participants in the recent SAMPL6 blind challenge were asked to submit predictions for microscopic and macroscopic [Formula: see text]s of 24 drug like small molecules. We recently built a general model for predicting [Formula: see text]s using a Gaussian process regression trained using physical and chemical features of each ionizable group. Our pipeline takes a molecular graph and uses the OpenEye Toolkits to calculate features describing the removal of a proton. These features are fed into a Scikit-learn Gaussian process to predict microscopic [Formula: see text]s which are then used to analytically determine macroscopic [Formula: see text]s. Our Gaussian process is trained on a set of 2700 macroscopic [Formula: see text]s from monoprotic and select diprotic molecules. Here, we share our results for microscopic and macroscopic predictions in the SAMPL6 challenge. Overall, we ranked in the middle of the pack compared to other participants, but our fairly good agreement with experiment is still promising considering the challenge molecules are chemically diverse and often polyprotic while our training set is predominately monoprotic. Of particular importance to us when building this model was to include an uncertainty estimate based on the chemistry of the molecule that would reflect the likely accuracy of our prediction. Our model reports large uncertainties for the molecules that appear to have chemistry outside our domain of applicability, along with good agreement in quantile-quantile plots, indicating it can predict its own accuracy. The challenge highlighted a variety of means to improve our model, including adding more polyprotic molecules to our training set and more carefully considering what functional groups we do or do not identify as ionizable.

Dataset Information

A General Accelerated Degradation Model Based on the Wiener Process.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure