Novel approach to predicting blast-induced ground vibration using Gaussian process regression

2019 ◽  
Vol 36 (1) ◽  
pp. 29-42 ◽  
Author(s):  
Clement Kweku Arthur ◽  
Victor Amoako Temeng ◽  
Yao Yevenyo Ziggah
Keyword(s):  
Gaussian Process ◽  
Gaussian Process Regression ◽  
Ground Vibration ◽  
Novel Approach

A Bayesian Committee Machine

2000 ◽  
Vol 12 (11) ◽  
pp. 2719-2741 ◽  
Author(s):  
Volker Tresp
Keyword(s):  
Gaussian Process ◽  
Degrees Of Freedom ◽  
Gaussian Process Regression ◽  
Smoothing Splines ◽  
Training Data ◽  
Data Sets ◽  
Committee Machine ◽  
Novel Approach ◽  
Potential Applications ◽  
Test Points

The Bayesian committee machine (BCM) is a novel approach to combining estimators that were trained on different data sets. Although the BCM can be applied to the combination of any kind of estimators, the main foci are gaussian process regression and related systems such as regularization networks and smoothing splines for which the degrees of freedom increase with the number of training data. Somewhat surprisingly, we find that the performance of the BCM improves if several test points are queried at the same time and is optimal if the number of test points is at least as large as the degrees of freedom of the estimator. The BCM also provides a new solution for on-line learning with potential applications to data mining. We apply the BCM to systems with fixed basis functions and discuss its relationship to gaussian process regression. Finally, we show how the ideas behind the BCM can be applied in a non-Bayesian setting to extend the input-dependent combination of estimators.

A novel approach for solid particle erosion prediction based on Gaussian Process Regression

Wear ◽  
2021 ◽  
Vol 466-467 ◽  
pp. 203549
Author(s):  
Seyed Saied Bahrainian ◽  
Mehdi Bakhshesh ◽  
Ebrahim Hajidavalloo ◽  
Mazdak Parsi
Keyword(s):  
Gaussian Process ◽  
Solid Particle ◽  
Gaussian Process Regression ◽  
Solid Particle Erosion ◽  
Particle Erosion ◽  
Erosion Prediction ◽  
Novel Approach

scholarly journals Use of Gaussian process regression for radiation mapping of a nuclear reactor with a mobile robot

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Andrew West ◽  
Ioannis Tsitsimpelis ◽  
Mauro Licata ◽  
Anz̆e Jazbec ◽  
Luka Snoj ◽  
...  
Keyword(s):  
Ionizing Radiation ◽  
Gaussian Process ◽  
Nuclear Reactor ◽  
Radiation Transport ◽  
Gaussian Process Regression ◽  
Crisis Response ◽  
Nuclear Facilities ◽  
Novel Approach ◽  
Steady State Operation ◽  
Stefan Institute

AbstractCollection and interpolation of radiation observations is of vital importance to support routine operations in the nuclear sector globally, as well as for completing surveys during crisis response. To reduce exposure to ionizing radiation that human workers can be subjected to during such surveys, there is a strong desire to utilise robotic systems. Previous approaches to interpolate measurements taken from nuclear facilities to reconstruct radiological maps of an environment cannot be applied accurately to data collected from a robotic survey as they are unable to cope well with irregularly spaced, noisy, low count data. In this work, a novel approach to interpolating radiation measurements collected from a robot is proposed that overcomes the problems associated with sparse and noisy measurements. The proposed method integrates an appropriate kernel, benchmarked against the radiation transport code MCNP6, into the Gaussian Process Regression technique. The suitability of the proposed technique is demonstrated through its application to data collected from a bespoke robotic system used to conduct a survey of the Joz̆ef Stefan Institute TRIGA Mark II nuclear reactor during steady state operation, where it is shown to successfully reconstruct gamma dosimetry estimates in the reactor hall and aid in identifying sources of ionizing radiation.

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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