Citation Impact
Citing Papers
Perspective: Machine learning potentials for atomistic simulations
2016
Review of Chemometrics Applied to Spectroscopy: 1985-95, Part I
1996
State-of-the-art in artificial neural network applications: A survey
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Ab‐initiosimulations of materials using VASP: Density‐functional theory and beyond
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Machine learning for molecular and materials science
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Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations
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Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
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Metabolic profiling, metabolomic and metabonomic procedures for NMR spectroscopy of urine, plasma, serum and tissue extracts
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Cross-validatory Selection of Test and Validation Sets in Multivariate Calibration and Neural Networks as Applied to Spectroscopy
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Transdermal drug delivery
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[27] Component resolution using multilinear models
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Energy-free machine learning force field for aluminum
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Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces
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Tear Glucose Analysis for the Noninvasive Detection and Monitoring of Diabetes Mellitus
2007
Quantitative structure–property relationship modeling of water‐to‐wet butyl acetate partition coefficient of 76 organic solutes using multiple linear regression and artificial neural network
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Multivariate statistical techniques for the evaluation of spatial and temporal variations in water quality of Gomti River (India)—a case study
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Comparison of Glucose Concentration in Interstitial Fluid, and Capillary and Venous Blood During Rapid Changes in Blood Glucose Levels
2001
Noninvasive and Minimally Invasive Methods for Transdermal Glucose Monitoring
2005
Classification of vegetable oils by linear discriminant analysis of Electronic Nose data
1999
Experimental and Analytical Variation in Human Urine in 1H NMR Spectroscopy-Based Metabolic Phenotyping Studies
2007
Further exploring r metrics for validation of QSPR models
2011 Standout
High-dimensional neural network potentials for metal surfaces: A prototype study for copper
2012
Neural network interatomic potential for the phase change material GeTe
2012
Use of a Doehlert design in optimizing the analysis of selected tropane alkaloids by micellar electrokinetic capillary chromatography
1998
MoleculeNet: a benchmark for molecular machine learning
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Quantitative structure–property relationship prediction of gas-to-chloroform partition coefficient using artificial neural network
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Applications of maximum likelihood principal component analysis: incomplete data sets and calibration transfer
1997
Computer Simulation of Liquids
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A Nested Molecule-Independent Neural Network Approach for High-Quality Potential Fits
2005
Quantitative structure–property relationship studies of gas-to-wet butyl acetate partition coefficient of some organic compounds using genetic algorithm and artificial neural network
2010
Metadynamics Simulations of the High-Pressure Phases of Silicon Employing a High-Dimensional Neural Network Potential
2008
Using redundant coordinates to represent potential energy surfaces with lower-dimensional functions
2007
A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges
2012
Automated Construction of Neural Network Potential Energy Surface: The Enhanced Self-Organizing Incremental Neural Network Deep Potential Method
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Digital twin modeling
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Crystal structure prediction via particle-swarm optimization
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Accuracy of Noninvasive Glucose Sensing Based on Near-Infrared Spectroscopy
2015
Multivariate calibration
2003
Assessment of water quality using principal component analysis: A case study of the river Ganges
2010
Stratified construction of neural network based interatomic models for multicomponent materials
2017
First-principles interatomic potentials for ten elemental metals via compressed sensing
2015
Anthropogenic stresses on the world’s big rivers
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PANNA: Properties from Artificial Neural Network Architectures
2020
Review of the most common pre-processing techniques for near-infrared spectra
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Parallel Multistream Training of High-Dimensional Neural Network Potentials
2019
Neural Network Models of Potential Energy Surfaces: Prototypical Examples
2004
Interpolating moving least-squares methods for fitting potential energy surfaces: Using classical trajectories to explore configuration space
2009
First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems
2017
Prediction of inherent viscosity for polymers containing natural amino acids from the theoretical derived molecular descriptors
2010
Soy Sauce Classification by Geographic Region Based on NIR Spectra and Chemometrics Pattern Recognition
1997
Interpolating moving least-squares methods for fitting potential energy surfaces: Computing high-density potential energy surface data from low-densityab initiodata points
2007
Potential Energy Surfaces Fitted by Artificial Neural Networks
2010
Tracing dissolved organic matter in aquatic environments using a new approach to fluorescence spectroscopy
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Recent advances and applications of machine learning in solid-state materials science
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Understanding the thermal properties of amorphous solids using machine-learning-based interatomic potentials
2018
Deep Eutectic Solvents: A Review of Fundamentals and Applications
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Assessment of seasonal and polluting effects on the quality of river water by exploratory data analysis
1998
Artificial neural networks in classification of NIR spectral data: Design of the training set
1996
Ab initioquality neural-network potential for sodium
2010
Partial least squares for discrimination
2003 Standout
Calibration transfer between NIR diode array and FT-NIR spectrophotometers for measuring the soluble solids contents of apple
2007
Interpolating moving least-squares methods for fitting potential energy surfaces: A strategy for efficient automatic data point placement in high dimensions
2008
Physics-informed machine learning
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Standardisation and Calibration Transfer for near Infrared Instruments: A Review
2001
The Multilinear Engine—A Table-Driven, Least Squares Program for Solving Multilinear Problems, Including then-Way Parallel Factor Analysis Model
1999 Standout
Representing high-dimensional potential-energy surfaces for reactions at surfaces by neural networks
2004
An evaluation of orthogonal signal correction applied to calibration transfer of near infrared spectra
1998
Nondestructive measurement of fruit and vegetable quality by means of NIR spectroscopy: A review
2007 Standout
The Mahalanobis distance
2000 Standout
High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide
2011
The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models
2003 Standout
On representing chemical environments
2013 Standout
Reactions at surfaces studied by ab initio dynamics calculations
1998
PARAFAC. Tutorial and applications
1997 Standout
Calibration Transfer for Predicting Lake-Water pH from near Infrared Spectra of Lake Sediments
1999
Calibration Transfer between Miniature Photodiode Array-Based Spectrometers in the near Infrared Assessment of Mandarin Soluble Solids Content
2002
Atom-centered symmetry functions for constructing high-dimensional neural network potentials
2011
Orthogonal projections to latent structures (O‐PLS)
2002 Standout
Application of extended inverse scatter correction to mid‐infrared reflectance spectra of soil
2005
Simultaneous fitting of a potential-energy surface and its corresponding force fields using feedforward neural networks
2009
Assessment of surface water quality using multivariate statistical techniques: A case study of the Fuji river basin, Japan
2006 Standout
Permutationally invariant potential energy surfaces in high dimensionality
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Addressing uncertainty in atomistic machine learning
2017
Chemometrics
1996
From Molecular Fragments to the Bulk: Development of a Neural Network Potential for MOF-5
2019
Calibration Transfer between PDA-Based NIR Spectrometers in the NIR Assessment of Melon Soluble Solids Content
2001
Perovskites in catalysis and electrocatalysis
2017 StandoutScience
Principal component analysis
2014 Standout
Least squares formulation of robust non-negative factor analysis
1997 Standout
Neural networks for the prediction and forecasting of water resources variables: a review of modelling issues and applications
2000 Standout
Works of Thomas B. Blank being referenced
Chemometrics
1994
<title>Clinical results from a noninvasive blood glucose monitor</title>
2002
Data processing using neural networks
1993
Nonlinear multivariate mapping of chemical data using feed-forward neural networks
1993
Neural network models of potential energy surfaces
1995
Noninvasive Prediction of Glucose by Near-Infrared Diffuse Reflectance Spectroscopy
1999
Transfer of Near-Infrared Multivariate Calibrations without Standards
1996
Adaptive, global, extended Kalman filters for training feedforward neural networks
1994
Chemometrics
1992