Support vector machine regression (LS-SVM)—an alternative to artificial neural networks (ANNs) for the analysis of quantum chemistry data?

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

(2011) Roman M. Balabin et al.   ANALYST

Variable selection in near-infrared spectroscopy: Benchmarking of feature selection methods on biodiesel data

(2011) Roman M. Balabin et al.   ANALYTICA CHIMICA ACTA

Biodiesel classification by base stock type (vegetable oil) using near infrared spectroscopy data

(2011) Roman M. Balabin et al.   ANALYTICA CHIMICA ACTA

Gasoline classification using near infrared (NIR) spectroscopy data: Comparison of multivariate techniques

(2010) Roman M. Balabin et al.   ANALYTICA CHIMICA ACTA

Asphaltene Adsorption onto an Iron Surface: Combined Near-Infrared (NIR), Raman, and AFM Study of the Kinetics, Thermodynamics, and Layer Structure

(2010) Roman M. Balabin et al.   ENERGY & FUELS

Neural network (ANN) approach to biodiesel analysis: Analysis of biodiesel density, kinematic viscosity, methanol and water contents using near infrared (NIR) spectroscopy

(2010) Roman M. Balabin et al.   FUEL

Communications: Is quantum chemical treatment of biopolymers accurate? Intramolecular basis set superposition error (BSSE)

(2010) Roman M. Balabin   JOURNAL OF CHEMICAL PHYSICS

Communications: Intramolecular basis set superposition error as a measure of basis set incompleteness: Can one reach the basis set limit without extrapolation?

(2010) Roman M. Balabin   JOURNAL OF CHEMICAL PHYSICS

Structure and activity relationship for CO and O2 adsorption over gold nanoparticles using density functional theory and artificial neural networks

(2010) Tuğba Davran-Candan et al.   JOURNAL OF CHEMICAL PHYSICS

Reply to “Comment on ‘Enthalpy Difference between Conformations of Normal Alkanes: Raman Spectroscopy Study ofn-Pentane andn-Butane’”

(2010) Roman M. Balabin   JOURNAL OF PHYSICAL CHEMISTRY A

Boryl Substitution of Acetaldehyde Makes It an Enol: Inconsistency between Gn/CBS and Ab Initio/DFT Data

(2010) Roman M. Balabin   JOURNAL OF PHYSICAL CHEMISTRY A

Potential Energy Surfaces Fitted by Artificial Neural Networks

(2010) Chris M. Handley et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Conformational Equilibrium in Glycine: Experimental Jet-Cooled Raman Spectrum

(2010) Roman M. Balabin   Journal of Physical Chemistry Letters

Highly Resolved Spectra of Gas-Phase Gramicidin S: A Benchmark for Peptide Structure Calculations

(2010) Natalia S. Nagornova et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Near-infrared (NIR) spectroscopy for motor oil classification: From discriminant analysis to support vector machines

(2010) Roman M. Balabin et al.   MICROCHEMICAL JOURNAL

The identification of the two missing conformers of gas-phase alanine: a jet-cooled Raman spectroscopy study

(2010) Roman M. Balabin   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A COSMO-RS based guide to analyze/quantify the polarity of ionic liquids and their mixtures with organic cosolvents

(2010) José Palomar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Conformational equilibrium in glycine: Focal-point analysis and ab initio limit

(2009) Roman M. Balabin   CHEMICAL PHYSICS LETTERS

Adsorption of Petroleum Asphaltenes onto Reservoir Rock Sands Studied by Near-Infrared (NIR) Spectroscopy†

(2009) R. Z. Syunyaev et al.   ENERGY & FUELS

pKaPrediction from “Quantum Chemical Topology” Descriptors

(2009) A. P. Harding et al.   Journal of Chemical Information and Modeling

An accurate density functional theory calculation for electronic excitation energies: The least-squares support vector machine

(2009) Ting Gao et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate prediction of higher-level electronic structure energies for large databases using neural networks, Hartree–Fock energies, and small subsets of the database

(2009) M. Malshe et al.   JOURNAL OF CHEMICAL PHYSICS

Tautomeric equilibrium and hydrogen shifts in tetrazole and triazoles: Focal-point analysis and ab initio limit

(2009) Roman M. Balabin   JOURNAL OF CHEMICAL PHYSICS

Molecular dissociation of hydrogen peroxide (HOOH) on a neural network ab initio potential surface with a new configuration sampling method involving gradient fitting

(2009) Hung M. Le et al.   JOURNAL OF CHEMICAL PHYSICS

Neural network approach to quantum-chemistry data: Accurate prediction of density functional theory energies

(2009) Roman M. Balabin et al.   JOURNAL OF CHEMICAL PHYSICS

Enthalpy Difference between Conformations of Normal Alkanes: Raman Spectroscopy Study ofn-Pentane andn-Butane

(2009) Roman M. Balabin   JOURNAL OF PHYSICAL CHEMISTRY A

Polar (Acyclic) Isomer of Formic Acid Dimer: Gas-Phase Raman Spectroscopy Study and Thermodynamic Parameters

(2009) Roman M. Balabin   JOURNAL OF PHYSICAL CHEMISTRY A

Optimal construction of a fast and accurate polarisable water potential based on multipole moments trained by machine learning

(2009) Chris M. Handley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical Thermodynamics for Large Molecules: Walking the Thin Line between Accuracy and Computational Cost

(2008) Tobias Schwabe et al.   ACCOUNTS OF CHEMICAL RESEARCH

Short-wave near-infrared spectroscopy analysis of major compounds in milk powder and wavelength assignment

(2008) Di Wu et al.   ANALYTICA CHIMICA ACTA

Comparison of calibrations for the determination of soluble solids content and pH of rice vinegars using visible and short-wave near infrared spectroscopy

(2008) Fei Liu et al.   ANALYTICA CHIMICA ACTA

Determination of effective wavelengths for discrimination of fruit vinegars using near infrared spectroscopy and multivariate analysis

(2008) Fei Liu et al.   ANALYTICA CHIMICA ACTA

Intermolecular dispersion interactions of normal alkanes with rare gas atoms: van der Waals complexes of n-pentane with helium, neon, and argon

(2008) Roman M. Balabin   CHEMICAL PHYSICS

Wavelet neural network (WNN) approach for calibration model building based on gasoline near infrared (NIR) spectra

(2008) Roman M. Balabin et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Simple view on Simple Interval Calculation (SIC) method

(2008) Oxana Ye. Rodionova et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Motor oil classification by base stock and viscosity based on near infrared (NIR) spectroscopy data

(2008) Roman M. Balabin et al.   FUEL

Improving the B3LYP bond energies by using the X1 method

(2008) Jianming Wu et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2008) Hung M. Le et al.   JOURNAL OF CHEMICAL PHYSICS

Uniformly convergent n-tuple-ζ augmented polarized (nZaP) basis sets for complete basis set extrapolations. I. Self-consistent field energies

(2008) Shijun Zhong et al.   JOURNAL OF CHEMICAL PHYSICS

Parametrization of analytic interatomic potential functions using neural networks

(2008) M. Malshe et al.   JOURNAL OF CHEMICAL PHYSICS

Enthalpy difference between conformations of normal alkanes: Intramolecular basis set superposition error (BSSE) in the case of n-butane and n-hexane

(2008) Roman M. Balabin   JOURNAL OF CHEMICAL PHYSICS

Monte Carlo configuration interaction predictions for the electronic spectra of Ne, CH2, C2, N2, and H2O compared to full configuration interaction calculations

(2008) W. Győrffy et al.   JOURNAL OF CHEMICAL PHYSICS

Polarization of Fluorescence of Asphaltene Containing Systems

(2008) R. Z. Syunyaev et al.   JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY

Artificial neural networks analysis used to evaluate the molecular interactions between selected drugs and human α1-acid glycoprotein

(2008) Adam Buciński et al.   JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS

Gasoline classification by source and type based on near infrared (NIR) spectroscopy data

(2007) Roman M. Balabin et al.   FUEL

Petroleum resins adsorption onto quartz sand: Near infrared (NIR) spectroscopy study

(2007) Roman M. Balabin et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE