Machine learning enables interpretable discovery of innovative polymers for gas separation membranes

Machine learning reveals key ion selectivity mechanisms in polymeric membranes with subnanometer pores

(2022) Cody L. Ritt et al.   Science Advances

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

(2021) José Jiménez-Luna et al.   Journal of Chemical Information and Modeling

Polymeric membranes for CO2 separation and capture

(2021) Yang Han et al.   JOURNAL OF MEMBRANE SCIENCE

Structure and Gas Barrier Properties of Polyimide Containing a Rigid Planar Fluorene Moiety and an Amide Group: Insights from Molecular Simulations

(2021) Yiwu Liu et al.   ACS Omega

SolTranNet–A Machine Learning Tool for Fast Aqueous Solubility Prediction

(2021) Paul G. Francoeur et al.   Journal of Chemical Information and Modeling

Imputation of missing gas permeability data for polymer membranes using machine learning

(2021) Qi Yuan et al.   JOURNAL OF MEMBRANE SCIENCE

Pentiptycene-based ladder polymers with configurational free volume for enhanced gas separation performance and physical aging resistance

(2021) Tanner J. Corrado et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

(2021) Guang Chen et al.   Polymers

Macromolecular Design for Oxygen/Nitrogen Permselective Membranes—Top-Performing Polymers in 2020—

(2021) Jianjun Wang et al.   Polymers

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

(2021) Lei Tao et al.   Journal of Chemical Information and Modeling

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

(2020) Guang Chen et al.   Polymers

Designing exceptional gas-separation polymer membranes using machine learning

(2020) J. Wesley Barnett et al.   Science Advances

Uncertainty Quantification Using Neural Networks for Molecular Property Prediction

(2020) Lior Hirschfeld et al.   Journal of Chemical Information and Modeling

A Deep Learning Solvent-Selection Paradigm Powered by a Massive Solvent/Nonsolvent Database for Polymers

(2020) Anand Chandrasekaran et al.   MACROMOLECULES

Polymers of Intrinsic Microporosity (PIMs)

(2020) Neil B. McKeown   POLYMER

PI1M: A Benchmark Database for Polymer Informatics

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

Pushing the limits of solubility prediction via quality-oriented data selection

(2020) Murat Cihan Sorkun et al.   iScience

Molecular Dynamics Simulations of Membrane Permeability

(2019) Richard M. Venable et al.   CHEMICAL REVIEWS

Polymers with Side Chain Porosity for Ultrapermeable and Plasticization Resistant Materials for Gas Separations

(2019) Yuan He et al.   ADVANCED MATERIALS

Polyimides in membrane gas separation: Monomer’s molecular design and structural engineering

(2019) Hamidreza Sanaeepur et al.   PROGRESS IN POLYMER SCIENCE

Ultraselective glassy polymer membranes with unprecedented performance for energy-efficient sour gas separation

(2019) Shouliang Yi et al.   Science Advances

Analyzing Learned Molecular Representations for Property Prediction

(2019) Kevin Yang et al.   Journal of Chemical Information and Modeling

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

(2019) Stephen Wu et al.   npj Computational Materials

Machine learning–assisted molecular design and efficiency prediction for high-performance organic photovoltaic materials

(2019) Wenbo Sun et al.   Science Advances

Temperature and pressure dependence of gas permeation in amine-modified PIM-1

(2018) Bekir Satilmis et al.   JOURNAL OF MEMBRANE SCIENCE

Porous Organic Polymers via Ring Opening Metathesis Polymerization

(2018) Yanchuan Zhao et al.   ACS Macro Letters

The synthesis, chain-packing simulation and long-term gas permeability of highly selective spirobifluorene-based polymers of intrinsic microporosity

(2018) C. Grazia Bezzu et al.   Journal of Materials Chemistry A

PubChem 2019 update: improved access to chemical data

(2018) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

Polymer ultrapermeability from the inefficient packing of 2D chains

(2017) Ian Rose et al.   NATURE MATERIALS

Maximizing the right stuff: The trade-off between membrane permeability and selectivity

(2017) Ho Bum Park et al.   SCIENCE

Machine Learning Using Combined Structural and Chemical Descriptors for Prediction of Methane Adsorption Performance of Metal Organic Frameworks (MOFs)

(2017) Maryam Pardakhti et al.   ACS Combinatorial Science

Polymer Informatics: Opportunities and Challenges

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

High-Performance Polymers for Membrane CO2 /N2 Separation

(2016) Junyi Liu et al.   CHEMISTRY-A EUROPEAN JOURNAL

Advances in high permeability polymer-based membrane materials for CO2 separations

(2016) Shaofei Wang et al.   Energy & Environmental Science

Status and progress of membrane contactors in post-combustion carbon capture: A state-of-the-art review of new developments

(2016) Shuaifei Zhao et al.   JOURNAL OF MEMBRANE SCIENCE

Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach

(2016) Rafael Gómez-Bombarelli et al.   NATURE MATERIALS

Polymer nanofilms with enhanced microporosity by interfacial polymerization

(2016) Maria F. Jimenez-Solomon et al.   NATURE MATERIALS

Materials for next-generation desalination and water purification membranes

(2016) Jay R. Werber et al.   Nature Reviews Materials

Machine Learning Strategy for Accelerated Design of Polymer Dielectrics

(2016) Arun Mannodi-Kanakkithodi et al.   Scientific Reports

Physical Aging, Plasticization and Their Effects on Gas Permeation in “Rigid” Polymers of Intrinsic Microporosity

(2015) Raja Swaidan et al.   MACROMOLECULES

Fine-Tuned Intrinsically Ultramicroporous Polymers Redefine the Permeability/Selectivity Upper Bounds of Membrane-Based Air and Hydrogen Separations

(2015) Raja Swaidan et al.   ACS Macro Letters

Ultra-Microporous Triptycene-based Polyimide Membranes for High-Performance Gas Separation

(2014) Bader S. Ghanem et al.   ADVANCED MATERIALS

Energy-Efficient Hydrogen Separation by AB-Type Ladder-Polymer Molecular Sieves

(2014) Bader S. Ghanem et al.   ADVANCED MATERIALS

Gas Permeability of Hexaphenylbenzene Based Polymers of Intrinsic Microporosity

(2014) Mariolino Carta et al.   MACROMOLECULES

Energy-efficient polymeric gas separation membranes for a sustainable future: A review

(2013) David F. Sanders et al.   POLYMER

Solubility improvements in aromatic polyimides by macromolecular engineering

(2012) Anindita Ghosh et al.   RSC Advances

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

Polymers of intrinsic microporosity for gas permeation: a molecular simulation study

(2010) Weijie Fang et al.   MOLECULAR SIMULATION

Membrane-based technologies for biogas separations

(2009) Subhankar Basu et al.   CHEMICAL SOCIETY REVIEWS

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

(2009) Peter Ertl et al.   Journal of Cheminformatics

High-Performance Membranes from Polyimides with Intrinsic Microporosity

(2008) Bader S. Ghanem et al.   ADVANCED MATERIALS

The upper bound revisited

(2008) Lloyd M. Robeson   JOURNAL OF MEMBRANE SCIENCE

Polymers of Intrinsic Microporosity Containing Trifluoromethyl and Phenylsulfone Groups as Materials for Membrane Gas Separation†

(2008) Naiying Du et al.   MACROMOLECULES

A Molecular Dynamics Study of Epoxy-Based Networks: Cross-Linking Procedure and Prediction of Molecular and Material Properties

(2008) Vikas Varshney et al.   MACROMOLECULES

Synthesis and Properties of Indan-Based Polyacetylenes That Feature the Highest Gas Permeability among All the Existing Polymers

(2008) Yanming Hu et al.   MACROMOLECULES