Benchmarking Machine Learning Models for Polymer Informatics: An Example of Glass Transition Temperature

Mapping Chemical Structure–Glass Transition Temperature Relationship through Artificial Intelligence

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Machine learning in combinatorial polymer chemistry

(2021) Adam J. Gormley et al.   Nature Reviews Materials

Dielectric Polymer Property Prediction Using Recurrent Neural Networks with Optimizations

(2021) Antonina L. Nazarova et al.   Journal of Chemical Information and Modeling

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

(2021) Santiago A. Schustik et al.   COMPUTATIONAL MATERIALS SCIENCE

Machine learning glass transition temperature of polymethacrylates

(2021) Yun Zhang et al.   MOLECULAR CRYSTALS AND LIQUID CRYSTALS

Predicting Polymers’ Glass Transition Temperature by a Chemical Language Processing Model

(2021) Guang Chen et al.   Polymers

A molecular dynamics simulation of the glass transition temperature and volumetric thermal expansion coefficient of thermoset polymer based epoxy nanocomposite reinforced by CNT: A statistical study

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Glass transition temperature from the chemical structure of conjugated polymers

(2020) Renxuan Xie et al.   Nature Communications

Machine-Learning-Assisted De Novo Design of Organic Molecules and Polymers: Opportunities and Challenges

(2020) Guang Chen et al.   Polymers

Explainable Machine Learning Algorithms For Predicting Glass Transition Temperatures

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The synthesis, properties and potential applications of cyclic polymers

(2020) Farihah M. Haque et al.   Nature Chemistry

From chemical structure to quantitative polymer properties prediction through convolutional neural networks

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Frequency-dependent dielectric constant prediction of polymers using machine learning

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Refractive index prediction models for polymers using machine learning

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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

Localizing and quantifying the intra-monomer contributions to the glass transition temperature using artificial neural networks

(2020) Luis A. Miccio et al.   POLYMER

PI1M: A Benchmark Database for Polymer Informatics

(2020) Ruimin Ma et al.   Journal of Chemical Information and Modeling

Compressed graph representation for scalable molecular graph generation

(2020) Youngchun Kwon et al.   Journal of Cheminformatics

Benchmarking materials property prediction methods: the Matbench test set and Automatminer reference algorithm

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Polymer informatics: Current status and critical next steps

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Glass Transition Phenomenon for Conjugated Polymers

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Chemi-Net: A Molecular Graph Convolutional Network for Accurate Drug Property Prediction

(2019) Ke Liu et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Evaluating Polymer Representations via Quantifying Structure–Property Relationships

(2019) Ruimin Ma et al.   Journal of Chemical Information and Modeling

Machine-learning-assisted discovery of polymers with high thermal conductivity using a molecular design algorithm

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Molecule Property Prediction Based on Spatial Graph Embedding

(2019) Xiaofeng Wang et al.   Journal of Chemical Information and Modeling

Predicting Materials Properties with Little Data Using Shotgun Transfer Learning

(2019) Hironao Yamada et al.   ACS Central Science

BigSMILES: A Structurally-Based Line Notation for Describing Macromolecules

(2019) Tzyy-Shyang Lin et al.   ACS Central Science

Calculation of viscosities of branched alkanes from 0.1 to 1000 MPa by molecular dynamics methods using COMPASS force field

(2019) Nikolay D. Kondratyuk et al.   FLUID PHASE EQUILIBRIA

Machine-Learning-Based Predictive Modeling of Glass Transition Temperatures: A Case of Polyhydroxyalkanoate Homopolymers and Copolymers

(2019) Ghanshyam Pilania et al.   Journal of Chemical Information and Modeling

A multi-fidelity information-fusion approach to machine learn and predict polymer bandgap

(2019) Abhirup Patra et al.   COMPUTATIONAL MATERIALS SCIENCE

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

Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition

(2018) Sabrina Jaeger et al.   Journal of Chemical Information and Modeling

Machine learning of molecular properties: Locality and active learning

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Polymer Genome: A Data-Powered Polymer Informatics Platform for Property Predictions

(2018) Chiho Kim et al.   Journal of Physical Chemistry C

MoleculeNet: a benchmark for molecular machine learning

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Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

(2018) Rafael Gómez-Bombarelli et al.   ACS Central Science

Impact of dataset uncertainties on machine learning model predictions: the example of polymer glass transition temperatures

(2018) Anurag Jha et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

The glass transition temperature of PMMA: A molecular dynamics study and comparison of various determination methods

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Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction

(2017) Connor W. Coley et al.   Journal of Chemical Information and Modeling

Polymer Informatics: Opportunities and Challenges

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

Molecular graph convolutions: moving beyond fingerprints

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Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?

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Quantum chemistry structures and properties of 134 kilo molecules

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Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like Molecules

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Thermodynamically Consistent Force Fields for the Assembly of Inorganic, Organic, and Biological Nanostructures: The INTERFACE Force Field

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Polymatic: a generalized simulated polymerization algorithm for amorphous polymers

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Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

(2012) Lars Ruddigkeit et al.   Journal of Chemical Information and Modeling

Novel descriptors from main and side chains of high-molecular-weight polymers applied to prediction of glass transition temperatures

(2012) Damián Palomba et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Modeling and Predicting the Glass Transition Temperature of Polymethacrylates Based on Quantum Chemical Descriptors by Using Hybrid PSO-SVR

(2012) Jun-Fang Pei et al.   MACROMOLECULAR THEORY AND SIMULATIONS

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Molecular dynamics simulations and experimental studies of the thermomechanical response of an epoxy thermoset polymer

(2012) Chunyu Li et al.   POLYMER

Support vector machine-based QSPR for the prediction of glass transition temperatures of polymers

(2010) Xinliang Yu   FIBERS AND POLYMERS

Extended-Connectivity Fingerprints

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Prediction of glass transition temperatures of aromatic heterocyclic polyimides using an ANN model

(2010) Wanqiang Liu   POLYMER ENGINEERING AND SCIENCE

Artificial neural network prediction of glass transition temperature of polymers

(2009) Wanqiang Liu et al.   COLLOID AND POLYMER SCIENCE

Artificial neural network prediction of glass transition temperature of fluorine-containing polybenzoxazoles

(2009) Liwei Ning   JOURNAL OF MATERIALS SCIENCE

970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13

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