Polymer informatics: Expert-in-the-loop in QSPR modeling of refractive index

Fabrication of polycarbonate polymer optical fibre core via extrusion method: The role of temperature gradient and collector speed on its characteristics

(2020) Mohd Shahrizan Moslan et al.   OPTICAL FIBER TECHNOLOGY

Opportunities and Challenges for Machine Learning in Materials Science

(2020) Dane Morgan et al.   Annual Review of Materials Research

Predictions of High-Order Electric Properties of Molecules: Can We Benefit from Machine Learning?

(2020) Tran Tuan-Anh et al.   ACS Omega

Refractive index prediction models for polymers using machine learning

(2020) Jordan P. Lightstone et al.   JOURNAL OF APPLIED PHYSICS

The Impact of Chemist-In-The-Loop Molecular Representations on Machine Learning Outcomes

(2020) Todd J. Wills et al.   Journal of Chemical Information and Modeling

A Refractive Index Study of a Diverse Set of Polymeric Materials by QSPR with Quantum-Chemical and Additive Descriptors

(2020) Meade E. Erickson et al.   MOLECULES

A guided analytics tool for feature selection in steel manufacturing with an application to blast furnace top gas efficiency

(2020) Stefan Stein et al.   COMPUTATIONAL MATERIALS SCIENCE

Computer-aided design of polymeric materials: Computational study for characterization of databases for prediction of mechanical properties under polydispersity

(2019) Fiorella Cravero et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Computational modelling of mechanical properties for new polymeric materials with high molecular weight

(2019) Fiorella Cravero et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Feature Selection for Polymer Informatics: Evaluating Scalability and Robustness of the FS4RVDD Algorithm Using Synthetic Polydisperse Data Sets

(2019) Fiorella Cravero et al.   Journal of Chemical Information and Modeling

Recent trends and advances of fibre Bragg grating sensors in CYTOP polymer optical fibres

(2019) Antreas Theodosiou et al.   OPTICAL FIBER TECHNOLOGY

PubChem 2019 update: improved access to chemical data

(2018) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

Polymer Informatics: Opportunities and Challenges

(2017) Debra J. Audus et al.   ACS Macro Letters

Be aware of error measures. Further studies on validation of predictive QSAR models

(2016) Kunal Roy et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

QSPR studies on refractive indices of structurally heterogeneous polymers

(2015) Pablo R. Duchowicz et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Visual analytics in cheminformatics: user-supervised descriptor selection for QSAR methods

(2015) María Jimena Martínez et al.   Journal of Cheminformatics

Prediction of elongation at break for linear polymers

(2014) Damián Palomba et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Intrinsic high refractive index polymers

(2014) Emily K. Macdonald et al.   POLYMER INTERNATIONAL

Leakage in data mining

(2013) Shachar Kaufman et al.   ACM Transactions on Knowledge Discovery from Data

Prediction of Refractive Index of Polymers Using Artificial Neural Networks

(2010) G. Astray et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY

Linear and nonlinear QSPR models to predict refractive indices of polymers from cyclic dimer structures

(2008) Jie Xu et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS