Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging

Gaussian process regression has recently been explored as an alternative to standard surrogate models in molecular equilibrium geometry optimization. In particular, the gradient-enhanced Kriging approach in association with internal coordinates, restricted-variance optimization, and an efficient and fast estimate of hyperparameters has demonstrated performance on par or better than standard methods. In this report, we extend the approach to constrained optimizations and transition states and benchmark it for a set of reactions. We compare the performance of the new developed method with the standard techniques in the location of transition states and in constrained optimizations, both isolated and in the context of reaction path computation. The results show that the method outperforms the current standard in efficiency as well as in robustness.<br>

Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging

Gaussian process regression has recently been explored as an alternative to standard surrogate models in molecular equilibrium geometry optimization. In particular, the gradient-enhanced Kriging approach in association with internal coordinates, restricted-variance optimization, and an efficient and fast estimate of hyperparameters has demonstrated performance on par or better than standard methods. In this report, we extend the approach to constrained optimizations and transition states and benchmark it for a set of reactions. We compare the performance of the new developed method with the standard techniques in the location of transition states and in constrained optimizations, both isolated and in the context of reaction path computation. The results show that the method outperforms the current standard in efficiency as well as in robustness.<br>

Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging

Gaussian process regression has recently been explored as an alternative to standard surrogate models in molecular equilibrium geometry optimization. In particular, the gradient-enhanced Kriging approach in association with internal coordinates, restricted-variance optimization, and an efficient and fast estimate of hyperparameters have demonstrated performance on par or better than standard methods. In this report we extend the approach to constrained optimizations and transition states, and benchmark it for a set of reactions. We compare the performance of the new developed method with the standard techniques in the location of transition states and in constrained optimizations, both isolated and in the context of reaction path computation. The results show that the method outperforms the current standard in efficiency as well as in robustness.<br>

Kriging Approach Dedicated to Represent Hydrodynamic Bearings

The mathematical modeling of journal bearings has advanced significantly since the Reynolds equation was first proposed. Advances in the processing capacity of computers and numerical techniques led to multi-physical models that are able to describe the behavior of hydrodynamic bearings. However, many researchers prefer to apply simple models of these components in rotor-bearing analyses due to the computational effort that complex models require. Surrogate modeling techniques are statistical procedures that can be applied to represent complex models. In the present work, Kriging models are formulated to substitute the thermohydrodynamic (THD) models of three different bearings found in a Francis hydropower unit, namely a cylindrical journal (CJ) bearing, a tilting-pad journal bearing (TPJ) bearing, and a tilting-pad thrust (TPT) bearing. The results determined by using the proposed approach reveal that Kriging models can be satisfactorily used as surrogate THD-models of hydrodynamic bearings.

Semiparametric Semivariogram Modeling with a Scaling Criterion for Node Spacing: A Case Study of Solar Radiation Distribution in Thailand

Geostatistical interpolation methods, sometimes referred to as kriging, have been proven effective and efficient for the estimation of target quantity at ungauged sites. The merit of the kriging approach relies heavily on the semivariograms in which the parametric functions are prevalently used. In this work, we explore the semiparametric semivariogram where no close-form semivariogram is required. By additionally enforcing the monotonicity condition in order to suppress the presence of spurious oscillation, a scaling of the nodes of the semiparametric kriging is proposed. To this end, the solar radiation estimates across extensive but unmeasured regions in Thailand using three different semivariogram models are undertaken. A cross validation analysis is carried out in order to justify the performance of each approach. The best results are achieved by the semiparametric model with an improvement of around 7–13% compared to those obtained from the parametric semivariograms.

Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging

Gaussian process regression has recently been explored as an alternative to standard surrogate models in molecular equilibrium geometry optimization. In particular, the gradient-enhanced Kriging approach in association with internal coordinates, restricted-variance optimization, and an efficient and fast estimate of hyperparameters have demonstrated performance on par or better than standard methods. In this report we extend the approach to constrained optimizations and transition states, and benchmark it for a set of reactions. We compare the performance of the new developed method with the standard techniques in the location of transition states and in constrained optimizations, both isolated and in the context of reaction path computation. The results show that the method outperforms the current standard in efficiency as well as in robustness.<br>

Augmenting Geostatistics with Matrix Factorization: A Case Study for House Price Estimation

Singular value decomposition (SVD) is ubiquitously used in recommendation systems to estimate and predict values based on latent features obtained through matrix factorization. But, oblivious of location information, SVD has limitations in predicting variables that have strong spatial autocorrelation, such as housing prices which strongly depend on spatial properties such as the neighborhood and school districts. In this work, we build an algorithm that integrates the latent feature learning capabilities of truncated SVD with kriging, which is called SVD-Regression Kriging (SVD-RK). In doing so, we address the problem of modeling and predicting spatially autocorrelated data for recommender engines using real estate housing prices by integrating spatial statistics. We also show that SVD-RK outperforms purely latent features based solutions as well as purely spatial approaches like Geographically Weighted Regression (GWR). Our proposed algorithm, SVD-RK, integrates the results of truncated SVD as an independent variable into a regression kriging approach. We show experimentally, that latent house price patterns learned using SVD are able to improve house price predictions of ordinary kriging in areas where house prices fluctuate locally. For areas where house prices are strongly spatially autocorrelated, evident by a house pricing variogram showing that the data can be mostly explained by spatial information only, we propose to feed the results of SVD into a geographically weighted regression model to outperform the orginary kriging approach.