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Adaptive soft sensor based on online support vector regression and Bayesian ensemble learning for various states in chemical plants

Chemometrics and intelligent laboratory systems, 2014-10, Vol.137, p.57-66

2014

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Inverse QSPR/QSAR Analysis for Chemical Structure Generation (from y to x)

Journal of chemical information and modeling, 2016-02, Vol.56 (2), p.286-299

2016

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Application of online support vector regression for soft sensors

AIChE journal, 2014-02, Vol.60 (2), p.600-612

2014

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Ensemble locally weighted partial least squares as a just-in-time modeling method

AIChE journal, 2016-03, Vol.62 (3), p.717-725

2016

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Rethinking drug design in the artificial intelligence era

Nature reviews. Drug discovery, 2020-05, Vol.19 (5), p.353-364

2020

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Comparison and improvement of the predictability and interpretability with ensemble learning models in QSPR applications

Journal of cheminformatics, 2020-03, Vol.12 (1), p.19-19, Article 19

2020

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Classification of the Degradation of Soft Sensor Models and Discussion on Adaptive Models

AIChE journal, 2013-07, Vol.59 (7), p.2339-2347

2013

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Moving Window and Just-in-Time Soft Sensor Model Based on Time Differences Considering a Small Number of Measurements

Industrial & engineering chemistry research, 2015-01, Vol.54 (2), p.700-704

2015

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Comparing predictive ability of QSAR/QSPR models using 2D and 3D molecular representations

Journal of computer-aided molecular design, 2021-02, Vol.35 (2), p.179-193

2021

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Investigation of Preprocessing and Validation Methodologies for PAT: Case Study of the Granulation and Coating Steps for the Manufacturing of Ethenzamide Tablets

AAPS PharmSciTech, 2021-01, Vol.22 (1), p.41-41, Article 41

2021

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Database monitoring index for adaptive soft sensors and the application to industrial process

AIChE journal, 2014-01, Vol.60 (1), p.160-169

2014

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Exploring Topological Pharmacophore Graphs for Scaffold Hopping

Journal of chemical information and modeling, 2020-04, Vol.60 (4), p.2073-2081

2020

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Interpretation of Ligand-Based Activity Cliff Prediction Models Using the Matched Molecular Pair Kernel

Molecules (Basel, Switzerland), 2021-08, Vol.26 (16), p.4916

2021

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Smoothing-Combined Soft Sensors for Noise Reduction and Improvement of Predictive Ability

Industrial & engineering chemistry research, 2015-12, Vol.54 (50), p.12630-12638

2015

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A soft sensor method based on values predicted from multiple intervals of time difference for improvement and estimation of prediction accuracy

Chemometrics and intelligent laboratory systems, 2011-12, Vol.109 (2), p.197-206

2011

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Development of a new soft sensor method using independent component analysis and partial least squares

AIChE journal, 2009-01, Vol.55 (1), p.87-98

2009

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A new process variable and dynamics selection method based on a genetic algorithm-based wavelength selection method

AIChE journal, 2012-06, Vol.58 (6), p.1829-1840

2012

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Genetic algorithm-based wavelength selection method for spectral calibration

Journal of chemometrics, 2011-01, Vol.25 (1), p.10-19

2011

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Octanol/water partition coefficients estimated using retention times in reverse-phase liquid chromatography and calculated in silico as one of the determinant factors for pharmacokinetic parameter estimations of general chemical substances

The Journal of Toxicological Sciences, 2024, Vol.49(4), pp.127-137

2024

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MassBank: a public repository for sharing mass spectral data for life sciences

Journal of mass spectrometry., 2010-07, Vol.45 (7), p.703-714

2010

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Preparation of comprehensive data from huge data sets for predictive soft sensors

Chemometrics and intelligent laboratory systems, 2016-04, Vol.153, p.75-81

2016

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Metabolic disassembler for understanding and predicting the biosynthetic units of natural products

BMC bioinformatics, 2019-12, Vol.20 (1), p.728-728, Article 728

2019

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An Updated In Silico Prediction Method for Volumes of Systemic Circulation of 323 Disparate Chemicals for Use in Physiologically Based Pharmacokinetic Models to Estimate Plasma and Tissue Concentrations after Oral Doses in Rats

Chemical research in toxicology, 2021-10, Vol.34 (10), p.2180-2183

2021

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Plasma and Hepatic Concentrations of Chemicals after Virtual Oral Administrations Extrapolated Using Rat Plasma Data and Simple Physiologically Based Pharmacokinetic Models

Chemical research in toxicology, 2019-01, Vol.32 (1), p.211-218

2019

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Finding Chemical Structures Corresponding to a Set of Coordinates in Chemical Descriptor Space

Molecular informatics, 2017-08, Vol.36 (8), p.1700030-n/a

2017

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Adaptive soft sensor based on online support vector regression and Bayesian ensemble learning for various states in chemical plants

Inverse QSPR/QSAR Analysis for Chemical Structure Generation (from y to x)

Application of online support vector regression for soft sensors

Ensemble locally weighted partial least squares as a just-in-time modeling method

Rethinking drug design in the artificial intelligence era

Comparison and improvement of the predictability and interpretability with ensemble learning models in QSPR applications

Classification of the Degradation of Soft Sensor Models and Discussion on Adaptive Models

Moving Window and Just-in-Time Soft Sensor Model Based on Time Differences Considering a Small Number of Measurements

Comparing predictive ability of QSAR/QSPR models using 2D and 3D molecular representations

Investigation of Preprocessing and Validation Methodologies for PAT: Case Study of the Granulation and Coating Steps for the Manufacturing of Ethenzamide Tablets

Database monitoring index for adaptive soft sensors and the application to industrial process

Exploring Topological Pharmacophore Graphs for Scaffold Hopping

Interpretation of Ligand-Based Activity Cliff Prediction Models Using the Matched Molecular Pair Kernel

Smoothing-Combined Soft Sensors for Noise Reduction and Improvement of Predictive Ability

A soft sensor method based on values predicted from multiple intervals of time difference for improvement and estimation of prediction accuracy

Development of a new soft sensor method using independent component analysis and partial least squares

A new process variable and dynamics selection method based on a genetic algorithm-based wavelength selection method

Genetic algorithm-based wavelength selection method for spectral calibration

Octanol/water partition coefficients estimated using retention times in reverse-phase liquid chromatography and calculated in silico as one of the determinant factors for pharmacokinetic parameter estimations of general chemical substances

MassBank: a public repository for sharing mass spectral data for life sciences

Preparation of comprehensive data from huge data sets for predictive soft sensors

Metabolic disassembler for understanding and predicting the biosynthetic units of natural products

An Updated In Silico Prediction Method for Volumes of Systemic Circulation of 323 Disparate Chemicals for Use in Physiologically Based Pharmacokinetic Models to Estimate Plasma and Tissue Concentrations after Oral Doses in Rats

Plasma and Hepatic Concentrations of Chemicals after Virtual Oral Administrations Extrapolated Using Rat Plasma Data and Simple Physiologically Based Pharmacokinetic Models

Finding Chemical Structures Corresponding to a Set of Coordinates in Chemical Descriptor Space

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