Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging
نویسندگان
چکیده
منابع مشابه
Improvements to Gradient-enhanced Kriging Using a Bayesian Interpretation
Cokriging is a flexible tool for constructing surrogate models on the outputs of computer models. It can readily incorporate gradient information, in which form it is named gradient-enhanced Kriging (GEK), and promises accurate surrogate models in >10 dimensions with a moderate number of sample locations for sufficiently smooth responses. However, GEK suffers from several problems: poor robustn...
متن کاملGradient-Enhanced Universal Kriging for Uncertainty Propagation
In this work, we investigate the issue of providing a statistical model for the response of a computer model-described nuclear engineering system, for use in uncertainty propagation. The motivation behind our approach is the need for providing an uncertainty assessment even in the circumstances where only a few samples are available. Building on our recent work in using a regression approach wi...
متن کاملEnhanced Gradient for Training Restricted Boltzmann Machines
Restricted Boltzmann machines (RBMs) are often used as building blocks in greedy learning of deep networks. However, training this simple model can be laborious. Traditional learning algorithms often converge only with the right choice of metaparameters that specify, for example, learning rate scheduling and the scale of the initial weights. They are also sensitive to specific data representati...
متن کاملHydrogen Abstraction Reaction of Hydroxyl Radical with 1,1-Dibromoethane and 1,2-Dibromoethane Studied by Using Semi-Classical Transition State Theory
The hydrogen abstraction reaction by OH radical from CH2BrCH2Br (R1) and CH₃CHBr2 (R2) is investigated theoretically by semi-classical transition state theory. The stationary points for both reactions are located by using ωB97X-D and KMLYP density functional methods along with cc-pVTZ basis. Single-point energy calculations are performed at the QCISD(T) and CCSD(T) levels of theory with differe...
متن کاملMultiple state transition path sampling.
We developed a multiple state transition path sampling (TPS) approach in which it is possible to simultaneously sample pathways connecting a number of different stable states. Based on the original formulation of the TPS we have extended the path ensemble to include trajectories connecting not only two distinct stable states but any two states defined within a system. The multiple state TPS app...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2020
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.0c01163