A systematic modeling methodology of deep neural network‐based structure‐property relationship for rapid and reliable prediction on flashpoints

Support vector regression-based QSAR models for prediction of antioxidant activity of phenolic compounds

(2021) Ying Shi   Scientific Reports

QSPR models for the properties of ionic liquids at variable temperatures based on norm descriptors

(2020) Fangyou Yan et al.   CHEMICAL ENGINEERING SCIENCE

Development of a method to model the mixing energy of solutions using COSMO molecular descriptors linked with a semi-empirical model using a combined ANN-QSPR methodology

(2020) Adriel Sosa et al.   CHEMICAL ENGINEERING SCIENCE

Flash point prediction with UNIFAC type models of ethylic biodiesel and binary/ternary mixtures of FAEEs

(2020) Débora Costa do Nascimento et al.   FUEL

Exploring QSPR models for predicting PUF-air partition coefficients of organic compounds with linear and nonlinear approaches

(2020) Tengyi Zhu et al.   CHEMOSPHERE

Intercorrelation Limits in Molecular Descriptor Preselection for QSAR/QSPR

(2019) Anita Rácz et al.   Molecular Informatics

A review on created QSPR models for predicting ionic liquids properties and their reliability from chemometric point of view

(2019) Bakhtyar Sepehri   JOURNAL OF MOLECULAR LIQUIDS

Reliable and explainable machine-learning methods for accelerated material discovery

(2019) Bhavya Kailkhura et al.   npj Computational Materials

Strategies to develop robust neural network models: Prediction of flash point as a case study

(2018) Amin Alibakshi   ANALYTICA CHIMICA ACTA

Uncertainty estimation and misclassification probability for classification models based on discriminant analysis and support vector machines

(2018) Camilo L.M. Morais et al.   ANALYTICA CHIMICA ACTA

Parallel PCA–KPCA for nonlinear process monitoring

(2018) Qingchao Jiang et al.   CONTROL ENGINEERING PRACTICE

QSPR estimation models of normal boiling point and relative liquid density of pure hydrocarbons using MLR and MLP-ANN methods

(2018) Mohamed Roubehie Fissa et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Identifying novel factor XIIa inhibitors with PCA-GA-SVM developed vHTS models

(2017) Jonathan Jun Feng Chen et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Shallow Representation Learning via Kernel PCA Improves QSAR Modelability

(2017) Stefano E. Rensi et al.   Journal of Chemical Information and Modeling

Ensemble partial least squares regression for descriptor selection, outlier detection, applicability domain assessment, and ensemble modeling in QSAR/QSPR modeling

(2017) Dong-Sheng Cao et al.   JOURNAL OF CHEMOMETRICS

Predicting the reaction rate constants of micropollutants with hydroxyl radicals in water using QSPR modeling

(2015) Xiaohui Jin et al.   CHEMOSPHERE

PubChem Substance and Compound databases

(2015) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

MNLR and ANN structural group contribution methods for predicting the flash point temperature of pure compounds in the transportation fuels range

(2015) Tareq A. Albahri   PROCESS SAFETY AND ENVIRONMENTAL PROTECTION

Equitability, mutual information, and the maximal information coefficient

(2014) Justin B. Kinney et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Points of significance: Importance of being uncertain

(2013) Martin Krzywinski et al.   NATURE METHODS

CORAL: Building up the model for bioconcentration factor and defining it’s applicability domain

(2011) A.A. Toropov et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Empirical Method for Representing the Flash-Point Temperature of Pure Compounds

(2011) Farhad Gharagheizi et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Nonlinear molecular based modeling of the flash point for application in inherently safer design

(2011) Mehdi Bagheri et al.   JOURNAL OF LOSS PREVENTION IN THE PROCESS INDUSTRIES

Detecting Novel Associations in Large Data Sets

(2011) D. N. Reshef et al.   SCIENCE

Adjustable QSPRs for prediction of properties of long-chain substances

(2010) Inga Paster et al.   AICHE JOURNAL

Prediction of Flash Point Temperature of Organic Compounds Using a Hybrid Method of Group Contribution + Neural Network + Particle Swarm Optimization

(2010) Juan A. Lazzús   CHINESE JOURNAL OF CHEMICAL ENGINEERING

Is your QSAR/QSPR descriptor real or trash?

(2010) Rudolf Kiralj et al.   JOURNAL OF CHEMOMETRICS

Development, Validation and Inspection of the Applicability Domain of QSPR Models for Physicochemical Properties of Polybrominated Diphenyl Ethers

(2009) Ester Papa et al.   Quantitative structure-activity relationships & combinatorial science

Combined Use of PCA and QSAR/QSPR to Predict the Drugs Mechanism of Action. An Application to the NCI ACAM Database

(2009) Antonino Lauria et al.   Quantitative structure-activity relationships & combinatorial science

Linear QSPRs for predicting pure compound properties in homologous series

(2008) Neima Brauner et al.   AICHE JOURNAL

Analysis and refinement of the targeted QSPR method

(2007) Olaf Kahrs et al.   COMPUTERS & CHEMICAL ENGINEERING