scholarly journals Correction: Park, S.; Jung, K. Gaussian Process Regression-Based Structural Response Model and Its Application to Regional Damage Assessment. ISPRS Int. J. Geo-Inf. 2021, 10, 574

2022 ◽  
Vol 11 (1) ◽  
pp. 37
Author(s):  
Sangki Park ◽  
Kichul Jung
Keyword(s):  
Gaussian Process ◽  
Damage Assessment ◽  
Structural Response ◽  
Gaussian Process Regression ◽  
Response Model

Missing Acknowledgments [...]

scholarly journals Gaussian Process Regression-Based Structural Response Model and Its Application to Regional Damage Assessment

2021 ◽  
Vol 10 (9) ◽  
pp. 574
Author(s):  
Sangki Park ◽  
Kichul Jung
Keyword(s):  
Damage Assessment ◽  
Structural Damage ◽  
Seismic Waves ◽  
Mean Squared Error ◽  
Fragility Curves ◽  
Model Performance ◽  
Structural Response ◽  
Gaussian Process Regression ◽  
Ground Acceleration ◽  
Maximum Displacement

Seismic activities are serious disasters that induce natural hazards resulting in an incalculable amount of damage to properties and millions of deaths. Typically, seismic risk assessment can be performed by means of structural damage information computed based on the maximum displacement of the structure. In this study, machine learning models based on GPR are developed in order to estimate the maximum displacement of the structures from seismic activities and then used to construct fragility curves as an application. During construction of the models, 13 features of seismic waves are considered, and six wave features are selected to establish the seismic models with the correlation analysis normalizing the variables with the peak ground acceleration. Two models for six-floor and 13-floor buildings are developed, and a sensitivity analysis is performed to identify the relationship between prediction accuracy and sampling size. A 10-fold cross-validation method is used to evaluate the model performance, using the R-squared, root mean squared error, Nash criterion, and mean bias. Results of the six-parameter-based model apparently indicate a similar performance to that of the 13-parameter-based model for the two types of buildings. The model for the six-floor building affords a steadily enhanced performance by increasing the sampling size, while the model for the 13-floor building shows a significantly improved performance with a sampling size of over 200. The results indicate that the heighted structure requires a larger sampling size because it has more degrees of freedom that can influence the model performance. Finally, the proposed models are successfully constructed to estimate the maximum displacement, and applied to obtain fragility curves with various performance levels. Then, the regional seismic damage is assessed in Gyeonjgu city of South Korea as an application of the developed models. The damage assessment with the fragility curve provides the structural response from the seismic activities, which can assist in minimizing damage.

Sequential sampling method using Gaussian process regression for estimating extreme structural response

2020 ◽  
Vol 72 ◽  
pp. 102780
Author(s):  
Odin Gramstad ◽  
Christian Agrell ◽  
Elzbieta Bitner-Gregersen ◽  
Bingjie Guo ◽  
Eivind Ruth ◽  
...  
Keyword(s):  
Gaussian Process ◽  
Sampling Method ◽  
Sequential Sampling ◽  
Structural Response ◽  
Gaussian Process Regression

Characterization of Structural Dynamics With Uncertainty by Using Gaussian Processes

2011 ◽  
Author(s):  
Z. Xia ◽  
J. Tang
Keyword(s):  
Gaussian Process ◽  
Gaussian Processes ◽  
Regression Models ◽  
Structural Response ◽  
Gaussian Process Regression ◽  
Monte Carlo Sampling ◽  
Structural Systems ◽  
Data Points ◽  
Small Set

An efficient way to capture the dynamic characteristics of structural systems with uncertainties has been an important and challenging subject. While such characterization is valuable for structural response predictions, it could be impractical in many application situations where a sufficiently large sample is expensive or unavailable. In this paper, Gaussian process regression models are employed to capture structural dynamical responses, especially responses with uncertainties. When Gaussian processes are used to make predictions for responses with uncertainties, the sampling costs can be significantly reduced because only a relatively small set of data points is needed. With no loss of generality, applications of Gaussian process regression models are introduced in conjunction with Monte Carlo sampling. This approach can be easily generalized to situations where data points are obtained by other sampling techniques.

Exchange Spin Coupling from Gaussian Process Regression

2020 ◽  
Author(s):  
Marc Philipp Bahlke ◽  
Natnael Mogos ◽  
Jonny Proppe ◽  
Carmen Herrmann
Keyword(s):  
Machine Learning ◽  
Gaussian Process ◽  
Gaussian Process Regression ◽  
Molecular Magnets ◽  
Molecular Structures ◽  
Spin Coupling ◽  
Structure Property ◽  
Data Set ◽  
Uncertainty Estimates

Heisenberg exchange spin coupling between metal centers is essential for describing and understanding the electronic structure of many molecular catalysts, metalloenzymes, and molecular magnets for potential application in information technology. We explore the machine-learnability of exchange spin coupling, which has not been studied yet. We employ Gaussian process regression since it can potentially deal with small training sets (as likely associated with the rather complex molecular structures required for exploring spin coupling) and since it provides uncertainty estimates (“error bars”) along with predicted values. We compare a range of descriptors and kernels for 257 small dicopper complexes and find that a simple descriptor based on chemical intuition, consisting only of copper-bridge angles and copper-copper distances, clearly outperforms several more sophisticated descriptors when it comes to extrapolating towards larger experimentally relevant complexes. Exchange spin coupling is similarly easy to learn as the polarizability, while learning dipole moments is much harder. The strength of the sophisticated descriptors lies in their ability to linearize structure-property relationships, to the point that a simple linear ridge regression performs just as well as the kernel-based machine-learning model for our small dicopper data set. The superior extrapolation performance of the simple descriptor is unique to exchange spin coupling, reinforcing the crucial role of choosing a suitable descriptor, and highlighting the interesting question of the role of chemical intuition vs. systematic or automated selection of features for machine learning in chemistry and material science.

SAMPL6 Challenge Results from pKa Predictions Based on a General Gaussian Process Model

2018 ◽  
Author(s):  
Caitlin C. Bannan ◽  
David Mobley ◽  
A. Geoff Skillman
Keyword(s):  
Gaussian Process ◽  
Process Model ◽  
Molecular Graph ◽  
Gaussian Process Regression ◽  
Ionization State ◽  
Training Set ◽  
Physiochemical Properties ◽  
Quantile Plots ◽  
Physical And Chemical ◽  
Good Agreement

<div>A variety of fields would benefit from accurate pK<sub>a</sub> predictions, especially drug design due to the affect a change in ionization state can have on a molecules physiochemical properties.</div><div>Participants in the recent SAMPL6 blind challenge were asked to submit predictions for microscopic and macroscopic pK<sub>a</sub>s of 24 drug like small molecules.</div><div>We recently built a general model for predicting pK<sub>a</sub>s using a Gaussian process regression trained using physical and chemical features of each ionizable group.</div><div>Our pipeline takes a molecular graph and uses the OpenEye Toolkits to calculate features describing the removal of a proton.</div><div>These features are fed into a Scikit-learn Gaussian process to predict microscopic pK<sub>a</sub>s which are then used to analytically determine macroscopic pK<sub>a</sub>s.</div><div>Our Gaussian process is trained on a set of 2,700 macroscopic pK<sub>a</sub>s from monoprotic and select diprotic molecules.</div><div>Here, we share our results for microscopic and macroscopic predictions in the SAMPL6 challenge.</div><div>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.</div><div>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. </div><div>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.</div><div>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. </div>

scholarly journals Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression

2019 ◽  
Vol 150 (4) ◽  
pp. 041101 ◽  
Author(s):  
Iakov Polyak ◽  
Gareth W. Richings ◽  
Scott Habershon ◽  
Peter J. Knowles
Keyword(s):  
Gaussian Process ◽  
Quantum Dynamics ◽  
Gaussian Process Regression
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