Research graph
References from From FTIR spectra to gas permeability: Machine learning for polymer membrane screening. Local targets link to admitted publications; unresolved targets remain external evidence.
Ni-based amorphous alloy membranes for hydrogen separation at 400°C
10.1016/j.memsci.2008.10.030 · 2009 · External reference
Mixed matrix membranes for natural gas upgrading: current status and opportunities
10.1021/acs.iecr.7b04796 · 2018 · External reference
Redefining the Robeson upper bounds for CO2/CH4 and CO2/N2 separations using a series of ultrapermeable benzotriptycene-based polymers of intrinsic microporosity
10.1039/c9ee01384a · 2019 · External reference
Techno-Economic assessment of polymer membrane systems for postcombustion carbon capture at coal-fired power plants
10.1021/es3050604 · 2013 · External reference
The upper bound revisited
10.1016/j.memsci.2008.04.030 · 2008 · External reference
Basis of permeability/selectivity tradeoff relations in polymeric gas separation membranes
10.1021/ma9814548 · 1999 · External reference
Seven chemical separations to change the world
10.1038/532435a · 2016 · External reference
Machine learning as a microscope: uncovering structure - property relationships in polymeric membranes for CO2 separation
10.1016/j.memsci.2026.125426 · 2026 · External reference
Designing exceptional gas-separation polymer membranes using machine learning
10.1126/sciadv.aaz4301 · 2020 · External reference
Predictive transport modelling in polymeric gas separation membranes: from additive contributions to machine learning
10.1016/j.seppur.2024.126743 · 2024 · External reference
From chemical structure to quantitative polymer properties prediction through convolutional neural networks
10.1016/j.polymer.2020.122341 · 2020 · External reference
Mapping chemical structure–glass transition temperature relationship through artificial intelligence
10.1021/acs.macromol.0c02594 · 2021 · External reference
Evaluating polymer representations via quantifying structure–property relationships
10.1021/acs.jcim.9b00358 · 2019 · External reference
AI-assisted prediction and optimization of micropollutants removal with forward osmosis membranes
10.1016/j.memsci.2025.124346 · 2025 · External reference
Prediction of glass transition temperatures from monomer and repeat unit structure using computational neural networks
10.1021/ci010062o · 2002 · External reference
Gas permeability, diffusivity, and solubility in polymers: Simulation-experiment data fusion and multi-task machine learning
10.1038/s41524-024-01373-9 · 2024 · External reference
Polymer informatics at Scale with multitask graph neural networks
10.1021/acs.chemmater.2c02991 · 2023 · External reference
Computational approaches for organic semiconductors: from chemical and physical understanding to predicting new materials
10.1021/acs.chemrev.2c00704 · 2023 · External reference
Molecular simulations to elucidate transport phenomena in polymeric membranes
10.1021/acs.est.2c00440 · 2022 · External reference
Interpretation of fourier transform infrared spectra (FTIR): a practical approach in the polymer/plastic thermal decomposition
10.17509/ijost.v8i1.53297 · 2022 · External reference
FTIR study on hydrogen-bonding interactions in biodegradable polymer blends of Poly(3-hydroxybutyrate) and Poly(4-vinylphenol)
10.1021/ma100307m · 2010 · External reference
Infrared-Driven polymer intelligence
10.1002/aisy.202500427 · 2025 · External reference
The solution-diffusion model: a review
10.1016/0376-7388(95)00102-i · 1995 · External reference
Basis of permeability/selectivity tradeoff relations in polymeric gas separation membranes
10.1021/ma9814548 · 1999 · External reference
The upper bound revisited
10.1016/j.memsci.2008.04.030 · 2008 · External reference
Correlation of separation factor versus permeability for polymeric membranes
10.1016/0376-7388(91)80060-j · 1991 · External reference
Gas permeability, fractional free volume and molecular kinetic diameters: the effect of thermal rearrangement on ortho-hydroxy polyamide membranes loaded with a porous polymer network
10.3390/membranes12020200 · 2022 · External reference
Free volume analysis and gas transport mechanisms of aromatic polyimide membranes: a molecular simulation study
10.1021/jp903551h · 2009 · External reference
Structure, dynamics, and hydrogen transport in amorphous polymers: an analysis of the interplay between free volume element distribution and local segmental dynamics from molecular dynamics simulations
10.1021/acs.macromol.3c01508 · 2022 · External reference
Chain flexibility and the segmental dynamics of polymers
10.1021/acs.jpcb.9b04068 · 2019 · External reference
Mixed matrix membrane of poly(4-methyl-1-pentyne) and ZIF-8 for enhanced CO2 separation over H2 and CH4
10.1038/s41598-025-95237-x · 2025 · External reference
Fourier transform infrared spectroscopy study on effects of temperature on hydrogen bonding in amine-containing polyurethanes and poly(urethane−urea)s
10.1021/ma961035f · 1997 · External reference
Conjugated polymer with dynamic and thermoreversible hydrogen bonding on the backbone
10.1016/j.polymer.2020.122787 · 2020 · External reference
Unresolved reference
2026 · External reference
Array programming with NumPy
10.1038/s41586-020-2649-2 · 2020 · External reference
Unresolved reference
2010 · External reference
Scikit-learn: machine learning in python
2011 · External reference
CatBoost: unbiased boosting with categorical features
2018 · External reference
XGBoost: a scalable tree boosting system
2016 · External reference
SciPy 1.0: fundamental algorithms for scientific computing in Python
10.1038/s41592-019-0686-2 · 2020 · External reference
Unresolved reference
2006 · External reference
Matplotlib: a 2D graphics environment
10.1109/mcse.2007.55 · 2007 · External reference
Seaborn: statistical data visualization. Journal of open source software
10.21105/joss.03021 · 2021 · External reference
NIMS polymer database PoLyInfo (I): an overarching view of half a million data points
2024 · External reference
Unresolved reference
2020 · External reference
Unresolved reference
2012 · External reference
Efficient partition of integer optimization problems with one-hot encoding
10.1038/s41598-019-49539-6 · 2019 · External reference
Nearest neighbor value interpolation
2012 · External reference
Principal component analysis
10.1016/0169-7439(87)80084-9 · 1987 · External reference
Applications of artificial intelligence for membrane separation: a review
10.1016/j.jwpe.2024.106532 · 2024 · External reference
Model selection techniques: an overview
10.1109/msp.2018.2867638 · 2018 · External reference
Systematic ensemble learning for regression
2014 · External reference
Support-vector networks
10.1023/a:1022627411411 · 1995 · External reference
Greedy function approximation: a gradient boosting machine
2001 · External reference
Xgboost: extreme gradient boosting
2015 · External reference
Leakage and the reproducibility crisis in machine-learning-based science
10.1016/j.patter.2023.100804 · 2023 · External reference
Practical guidelines for the use of gradient boosting for molecular property prediction
10.1186/s13321-023-00743-7 · 2023 · External reference
Unresolved reference
2026 · External reference
Interpreting machine-learning models in transformed feature space with an application to remote-sensing classification
10.1007/s10994-023-06327-8 · 2021 · External reference
Random forest machine learning models for interpretable X-ray absorption near-edge structure spectrum-property relationships
10.1038/s41524-020-00376-6 · 2020 · External reference
Comparison of different approaches to define the applicability domain of QSAR models
10.3390/molecules17054791 · 2012 · External reference
Best practices for QSAR model development, validation, and exploitation
10.1002/minf.201000061 · 2010 · External reference
Effect of film thickness on the gas-permeation characteristics of glassy polymer membranes
10.1021/ie0610804 · 2007 · External reference
Infrared and Raman characteristic group frequencies: tables and charts. 3rd ed by George socrates (the university of West London, Middlesex, U.K.). J. Wiley and Sons: chichester. 2001. xviii + 348 pp. $185.00. ISBN: 0-471-85298-8
2002 · External reference
The FT-IR studies of the interactions of CO2 and polymers having different chain groups
10.1016/j.supflu.2005.06.005 · 2006 · External reference
Infrared spectroscopy of anionic, Cationic, and Zwitterionic surfactants
2012 · External reference
Predictive calculation of hydrogen and helium solubility in glassy and rubbery polymers
10.1016/j.memsci.2014.10.009 · 2015 · External reference
Infrared-Driven polymer intelligence
10.1002/aisy.202500427 · ExternalCitation · doi-reference
Best practices for QSAR model development, validation, and exploitation
10.1002/minf.201000061 · ExternalCitation · doi-reference
Interpreting machine-learning models in transformed feature space with an application to remote-sensing classification
10.1007/s10994-023-06327-8 · ExternalCitation · doi-reference
Principal component analysis
10.1016/0169-7439(87)80084-9 · ExternalCitation · doi-reference
Correlation of separation factor versus permeability for polymeric membranes
10.1016/0376-7388(91)80060-j · ExternalCitation · doi-reference
The solution-diffusion model: a review
10.1016/0376-7388(95)00102-i · ExternalCitation · doi-reference
Applications of artificial intelligence for membrane separation: a review
10.1016/j.jwpe.2024.106532 · ExternalCitation · doi-reference
The upper bound revisited
10.1016/j.memsci.2008.04.030 · ExternalCitation · doi-reference
Ni-based amorphous alloy membranes for hydrogen separation at 400°C
10.1016/j.memsci.2008.10.030 · ExternalCitation · doi-reference
Predictive calculation of hydrogen and helium solubility in glassy and rubbery polymers
10.1016/j.memsci.2014.10.009 · ExternalCitation · doi-reference
AI-assisted prediction and optimization of micropollutants removal with forward osmosis membranes
10.1016/j.memsci.2025.124346 · ExternalCitation · doi-reference
Machine learning as a microscope: uncovering structure - property relationships in polymeric membranes for CO2 separation
10.1016/j.memsci.2026.125426 · ExternalCitation · doi-reference
Leakage and the reproducibility crisis in machine-learning-based science
10.1016/j.patter.2023.100804 · ExternalCitation · doi-reference
From chemical structure to quantitative polymer properties prediction through convolutional neural networks
10.1016/j.polymer.2020.122341 · ExternalCitation · doi-reference
Conjugated polymer with dynamic and thermoreversible hydrogen bonding on the backbone
10.1016/j.polymer.2020.122787 · ExternalCitation · doi-reference
Predictive transport modelling in polymeric gas separation membranes: from additive contributions to machine learning
10.1016/j.seppur.2024.126743 · ExternalCitation · doi-reference
The FT-IR studies of the interactions of CO2 and polymers having different chain groups
10.1016/j.supflu.2005.06.005 · ExternalCitation · doi-reference
Polymer informatics at Scale with multitask graph neural networks
10.1021/acs.chemmater.2c02991 · ExternalCitation · doi-reference
Computational approaches for organic semiconductors: from chemical and physical understanding to predicting new materials
10.1021/acs.chemrev.2c00704 · ExternalCitation · doi-reference
Molecular simulations to elucidate transport phenomena in polymeric membranes
10.1021/acs.est.2c00440 · ExternalCitation · doi-reference
Mixed matrix membranes for natural gas upgrading: current status and opportunities
10.1021/acs.iecr.7b04796 · ExternalCitation · doi-reference
Evaluating polymer representations via quantifying structure–property relationships
10.1021/acs.jcim.9b00358 · ExternalCitation · doi-reference
Chain flexibility and the segmental dynamics of polymers
10.1021/acs.jpcb.9b04068 · ExternalCitation · doi-reference
Mapping chemical structure–glass transition temperature relationship through artificial intelligence
10.1021/acs.macromol.0c02594 · ExternalCitation · doi-reference
Structure, dynamics, and hydrogen transport in amorphous polymers: an analysis of the interplay between free volume element distribution and local segmental dynamics from molecular dynamics simulations
10.1021/acs.macromol.3c01508 · ExternalCitation · doi-reference
Prediction of glass transition temperatures from monomer and repeat unit structure using computational neural networks
10.1021/ci010062o · ExternalCitation · doi-reference
Techno-Economic assessment of polymer membrane systems for postcombustion carbon capture at coal-fired power plants
10.1021/es3050604 · ExternalCitation · doi-reference
Effect of film thickness on the gas-permeation characteristics of glassy polymer membranes
10.1021/ie0610804 · ExternalCitation · doi-reference
Free volume analysis and gas transport mechanisms of aromatic polyimide membranes: a molecular simulation study
10.1021/jp903551h · ExternalCitation · doi-reference
FTIR study on hydrogen-bonding interactions in biodegradable polymer blends of Poly(3-hydroxybutyrate) and Poly(4-vinylphenol)
10.1021/ma100307m · ExternalCitation · doi-reference
Fourier transform infrared spectroscopy study on effects of temperature on hydrogen bonding in amine-containing polyurethanes and poly(urethane−urea)s
10.1021/ma961035f · ExternalCitation · doi-reference
Basis of permeability/selectivity tradeoff relations in polymeric gas separation membranes
10.1021/ma9814548 · ExternalCitation · doi-reference
Support-vector networks
10.1023/a:1022627411411 · ExternalCitation · doi-reference
Seven chemical separations to change the world
10.1038/532435a · ExternalCitation · doi-reference
Random forest machine learning models for interpretable X-ray absorption near-edge structure spectrum-property relationships
10.1038/s41524-020-00376-6 · ExternalCitation · doi-reference
Gas permeability, diffusivity, and solubility in polymers: Simulation-experiment data fusion and multi-task machine learning
10.1038/s41524-024-01373-9 · ExternalCitation · doi-reference
Array programming with NumPy
10.1038/s41586-020-2649-2 · ExternalCitation · doi-reference
SciPy 1.0: fundamental algorithms for scientific computing in Python
10.1038/s41592-019-0686-2 · ExternalCitation · doi-reference
Efficient partition of integer optimization problems with one-hot encoding
10.1038/s41598-019-49539-6 · ExternalCitation · doi-reference
Mixed matrix membrane of poly(4-methyl-1-pentyne) and ZIF-8 for enhanced CO2 separation over H2 and CH4
10.1038/s41598-025-95237-x · ExternalCitation · doi-reference
Redefining the Robeson upper bounds for CO2/CH4 and CO2/N2 separations using a series of ultrapermeable benzotriptycene-based polymers of intrinsic microporosity
10.1039/c9ee01384a · ExternalCitation · doi-reference
Matplotlib: a 2D graphics environment
10.1109/mcse.2007.55 · ExternalCitation · doi-reference
Model selection techniques: an overview
10.1109/msp.2018.2867638 · ExternalCitation · doi-reference
Designing exceptional gas-separation polymer membranes using machine learning
10.1126/sciadv.aaz4301 · ExternalCitation · doi-reference
Practical guidelines for the use of gradient boosting for molecular property prediction
10.1186/s13321-023-00743-7 · ExternalCitation · doi-reference
Interpretation of fourier transform infrared spectra (FTIR): a practical approach in the polymer/plastic thermal decomposition
10.17509/ijost.v8i1.53297 · ExternalCitation · doi-reference
Seaborn: statistical data visualization. Journal of open source software
10.21105/joss.03021 · ExternalCitation · doi-reference
Gas permeability, fractional free volume and molecular kinetic diameters: the effect of thermal rearrangement on ortho-hydroxy polyamide membranes loaded with a porous polymer network
10.3390/membranes12020200 · ExternalCitation · doi-reference
Comparison of different approaches to define the applicability domain of QSAR models
10.3390/molecules17054791 · ExternalCitation · doi-reference
