Related references
Note: Only part of the references are listed.Support vector machine regression (SVR/LS-SVM)-an alternative to neural networks (ANN) for analytical chemistry? Comparison of nonlinear methods on near infrared (NIR) spectroscopy data
Roman M. Balabin et al.
ANALYST (2011)
Variable selection in near-infrared spectroscopy: Benchmarking of feature selection methods on biodiesel data
Roman M. Balabin et al.
ANALYTICA CHIMICA ACTA (2011)
Biodiesel classification by base stock type (vegetable oil) using near infrared spectroscopy data
Roman M. Balabin et al.
ANALYTICA CHIMICA ACTA (2011)
Asphaltene Adsorption onto an Iron Surface: Combined Near-Infrared (NIR), Raman, and AFM Study of the Kinetics, Thermodynamics, and Layer Structure
Roman M. Balabin et al.
ENERGY & FUELS (2011)
Neural network (ANN) approach to biodiesel analysis: Analysis of biodiesel density, kinematic viscosity, methanol and water contents using near infrared (NIR) spectroscopy
Roman M. Balabin et al.
FUEL (2011)
Near-infrared (NIR) spectroscopy for motor oil classification: From discriminant analysis to support vector machines
Roman M. Balabin et al.
MICROCHEMICAL JOURNAL (2011)
Gasoline classification using near infrared (NIR) spectroscopy data: Comparison of multivariate techniques
Roman M. Balabin et al.
ANALYTICA CHIMICA ACTA (2010)
Communications: Is quantum chemical treatment of biopolymers accurate? Intramolecular basis set superposition error (BSSE)
Roman M. Balabin
JOURNAL OF CHEMICAL PHYSICS (2010)
Communications: Intramolecular basis set superposition error as a measure of basis set incompleteness: Can one reach the basis set limit without extrapolation?
Roman M. Balabin
JOURNAL OF CHEMICAL PHYSICS (2010)
Structure and activity relationship for CO and O2 adsorption over gold nanoparticles using density functional theory and artificial neural networks
Tugba Davran-Candan et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Reply to Comment on 'Enthalpy Difference between Conformations of Normal Alkanes: Raman Spectroscopy Study of n-Pentane and n-Butane'
Roman M. Balabin
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Boryl Substitution of Acetaldehyde Makes It an Enol: Inconsistency between Gn/CBS and Ab Initio/DFT Data
Roman M. Balabin
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Potential Energy Surfaces Fitted by Artificial Neural Networks
Chris M. Handley et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Conformational Equilibrium in Glycine: Experimental Jet-Cooled Raman Spectrum
Roman M. Balabin
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
Highly Resolved Spectra of Gas-Phase Gramicidin S: A Benchmark for Peptide Structure Calculations
Natalia S. Nagornova et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
The identification of the two missing conformers of gas-phase alanine: a jet-cooled Raman spectroscopy study
Roman M. Balabin
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
A COSMO-RS based guide to analyze/quantify the polarity of ionic liquids and their mixtures with organic cosolvents
Jose Palomar et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Conformational equilibrium in glycine: Focal-point analysis and ab initio limit
Roman M. Balabin
CHEMICAL PHYSICS LETTERS (2009)
Simple view on Simple Interval Calculation (SIC) method
Oxana Ye. Rodionova et al.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (2009)
Adsorption of Petroleum Asphaltenes onto Reservoir Rock Sands Studied by Near-Infrared (NIR) Spectroscopy
R. Z. Syunyaev et al.
ENERGY & FUELS (2009)
pKa Prediction from Quantum Chemical Topology Descriptors
A. P. Harding et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
An accurate density functional theory calculation for electronic excitation energies: The least-squares support vector machine
Ting Gao et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Accurate prediction of higher-level electronic structure energies for large databases using neural networks, Hartree-Fock energies, and small subsets of the database
M. Malshe et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Tautomeric equilibrium and hydrogen shifts in tetrazole and triazoles: Focal-point analysis and ab initio limit
Roman M. Balabin
JOURNAL OF CHEMICAL PHYSICS (2009)
Molecular dissociation of hydrogen peroxide (HOOH) on a neural network ab initio potential surface with a new configuration sampling method involving gradient fitting
Hung M. Le et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Neural network approach to quantum-chemistry data: Accurate prediction of density functional theory energies
Roman M. Balabin et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Artificial neural networks analysis used to evaluate the molecular interactions between selected drugs and human α1-acid glycoprotein
Adam Bucinski et al.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS (2009)
Enthalpy Difference between Conformations of Normal Alkanes: Raman Spectroscopy Study of n-Pentane and n-Butane
Roman M. Balabin
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Polar (Acyclic) Isomer of Formic Acid Dimer: Gas-Phase Raman Spectroscopy Study and Thermodynamic Parameters
Roman M. Balabin
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Optimal construction of a fast and accurate polarisable water potential based on multipole moments trained by machine learning
Chris M. Handley et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Theoretical thermodynamics for large molecules: Walking the thin line between accuracy and computational cost
Tobias Schwabe et al.
ACCOUNTS OF CHEMICAL RESEARCH (2008)
Short-wave near-infrared spectroscopy analysis of major compounds in milk powder and wavelength assignment
Di Wu et al.
ANALYTICA CHIMICA ACTA (2008)
Comparison of calibrations for the determination of soluble solids content and pH of rice vinegars using visible and short-wave near infrared spectroscopy
Fei Liu et al.
ANALYTICA CHIMICA ACTA (2008)
Determination of effective wavelengths for discrimination of fruit vinegars using near infrared spectroscopy and multivariate analysis
Fei Liu et al.
ANALYTICA CHIMICA ACTA (2008)
Intermolecular dispersion interactions of normal alkanes with rare gas atoms:: van der Waals complexes of n-pentane with helium, neon, and argon
Roman M. Balabin
CHEMICAL PHYSICS (2008)
Wavelet neural network (WNN) approach for calibration model building based on gasoline near infrared (NIR) spectra
Roman M. Balabin et al.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (2008)
Gasoline classification by source and type based on near infrared (NIR) spectroscopy data
Roman M. Balabin et al.
FUEL (2008)
Motor oil classification by base stock and viscosity based on near infrared (NIR) spectroscopy data
Roman M. Balabin et al.
FUEL (2008)
Improving the B3LYP bond energies by using the X1 method
Jianming Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Cis→trans, trans→cis isomerizations and N-O bond dissociation of nitrous acid (HONO) on an ab initio potential surface obtained by novelty sampling and feed-forward neural network fitting
Hung M. Le et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Uniformly convergent n-tuple-ζ augmented polarized (nZaP) basis sets for complete basis set extrapolations. I. Self-consistent field energies
Shijun Zhong et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Parametrization of analytic interatomic potential functions using neural networks
M. Malshe et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Enthalpy difference between conformations of normal alkanes: Intramolecular basis set superposition error (BSSE) in the case of n-butane and n-hexane
Roman M. Balabin
JOURNAL OF CHEMICAL PHYSICS (2008)
Monte Carlo configuration interaction predictions for the electronic spectra of Ne, CH2, C2, N2, and H2O compared to full configuration interaction calculations
W. Gyorffy et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Petroleum resins adsorption onto quartz sand: Near infrared (NIR) spectroscopy study
Roman A. Balabin et al.
JOURNAL OF COLLOID AND INTERFACE SCIENCE (2008)
Polarization of Fluorescence of Asphaltene Containing Systems
R. Z. Syunyaev et al.
JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY (2008)
The X1 method for accurate and efficient prediction of heats of formation
Jianming Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Theoretical investigation of the dissociation dynamics of vibrationally excited vinyl bromide on an ab initio potential-energy surface obtained using modified novelty sampling and feedforward neural networks.: II.: Numerical application of the method
M. Malshe et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Gaussian-4 theory using reduced order perturbation theory
Larry A. Curtiss et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Comparison of linear and nonlinear calibration models based on near infrared (NIR) spectroscopy data for gasoline properties prediction
Roman M. Balabin et al.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (2007)
B3LYP-SVM method for the estimation of molecular enthalpies of formation
Gui-Kai Yan et al.
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY (2007)
Improving the accuracy of density-functional theory calculation: The genetic algorithm and neural network approach
Hui Li et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Gaussian-4 theory
Larry A. Curtiss et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Capabilities of near infrared spectroscopy for the determination of petroleum macromolecule content in aromatic solutions
Roman M. Balabin et al.
JOURNAL OF NEAR INFRARED SPECTROSCOPY (2007)
Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules
Stefan Grimme et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2007)
Frequency dependence of oil conductivity at high pressure
R. Z. Syunyaev et al.
JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY (2007)
Least-squares support vector machines and near infrared spectroscopy for quantification of common adulterants in powdered milk
Alessandra Borin et al.
ANALYTICA CHIMICA ACTA (2006)
Molecular dynamics investigations of the dissociation of SiO2 on an ab initio potential energy surface obtained using neural network methods
PM Agrawal et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Neural network correction for heats of formation with a larger experimental training set and new descriptors
XM Duan et al.
CHEMICAL PHYSICS LETTERS (2005)
Ab initio potential-energy surfaces for complex, multichannel systems using modified novelty sampling and feedforward neural networks -: art. no. 084104
LM Raff et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Application of ab initio theory to QSAR study of 1,4-dihydropyridine-based calcium channel blockers using GA-MLR and PC-GA-ANN procedures
B Hemmateenejad et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Counter-propagation artificial neural network as a tool for the independent variable selection: Structure-mutagenicity study on aromatic amines
Aneta Jezierska et al.
MOLECULAR DIVERSITY (2004)
Multivariate calibration with least-squares support vector machines
U Thissen et al.
ANALYTICAL CHEMISTRY (2004)
Semiempirical quantum chemical method and artificial neural networks applied for λmax computation of some azo dyes
GZ Li et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2004)
Comparing support vector machines to PLS for spectral regression applications
U Thissen et al.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (2004)
Improving the accuracy of density-functional theory calculation: The statistical correction approach
XJ Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Application of LS-SVM to non-linear phenomena in NIR spectroscopy: development of a robust and portable sensor for acidity prediction in grapes
F Chauchard et al.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (2004)
A combined first-principles calculation and neural networks correction approach for evaluating Gibbs energy of formation
XJ Wang et al.
MOLECULAR SIMULATION (2004)
Combined first-principles calculation and neural-network correction approach for heat of formation
LH Hu et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
A comparative study of K-Nearest Neighbour, Support Vector Machine and Multi-Layer Perceptron for Thalassemia screening
SR Amendolia et al.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (2003)
Artificial neural network study for the estimation of the C-H bond dissociation enthalpies
S Urata et al.
JOURNAL OF FLUORINE CHEMISTRY (2002)
Recent advances on the role of topological indices in drug discovery research
E Estrada et al.
CURRENT MEDICINAL CHEMISTRY (2001)
A road map for the calculation of molecular binding energies
TH Dunning
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Assessment of Gaussian-3 and density functional theories for a larger experimental test set
LA Curtiss et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Share Paper
