BAND NN: A Deep Learning Framework for Energy Prediction and Geometry Optimization of Organic Small Molecules
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26128
Abstract: Recent advances in artificial intelligence along with the development of large data sets of energies calculated using quantum mechanical (QM)/density functional theory (DFT) methods have enabled prediction of accurate molecular energies at reasonably low computational… read more here.
Keywords: energy; geometry optimization; model; geometry ... See more keywords
Tree Parzen estimator for global geometry optimization: A benchmark and database of experimental gas‐phase structures of organic molecules
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26947
Abstract: Finding global and local minima on the potential energy surface is a key task for most studies in computational chemistry. Having a set of possible conformations for chemical structures and their corresponding energies, one can… read more here.
Keywords: global geometry; tree parzen; geometry optimization; chemistry ... See more keywords
Second-Order Orbital Optimization with Large Active Spaces Using Adaptive Sampling Configuration Interaction (ASCI) and Its Application to Molecular Geometry Optimization.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c01292
Abstract: Recently, selected configuration interaction (SCI) methods that enable calculations with several tens of active orbitals have been developed. With the SCI subspace embedded in the mean field, molecular orbitals with an accuracy comparable to that… read more here.
Keywords: adaptive sampling; molecular geometry; geometry optimization; geometry ... See more keywords
Development and Evaluation of Geometry Optimization Algorithms in Conjunction with ANI Potentials.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c01043
Abstract: An efficient yet accurate method for producing a large amount of energy data for molecular mechanical force field (MMFF) parameterization is on demand, especially for torsional angle parameters which are typically derived to reproduce ab… read more here.
Keywords: geometry optimization; optimization algorithms; algorithms conjunction; geometry ... See more keywords
Globally Injective Geometry Optimization with Non‐Injective Steps
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DOI: 10.1111/cgf.14361
Abstract: We present a method to minimize distortion and compute globally injective mappings from non‐injective initialization Many approaches for distortion minimization subject to injectivity constraints require an injective initialization and feasible intermediate states. However, it is… read more here.
Keywords: optimization non; non injective; geometry optimization; globally injective ... See more keywords
Improving Localization Accuracy under Constrained Regions in Wireless Sensor Networks through Geometry Optimization
Sign Up to like & getrecommendations! Published in 2022 at "Entropy"
DOI: 10.3390/e25010032
Abstract: In addition to various estimation algorithms, the target localization accuracy in wireless sensor networks (WSNs) can also be improved from the perspective of geometry optimization. Note that existing placement strategies are mainly aimed at unconstrained… read more here.
Keywords: geometry optimization; geometry; localization accuracy; sensor ... See more keywords