Polymer informatics beyond homopolymers

SS Shukla, C Kuenneth, R Ramprasad - MRS Bulletin, 2024 - Springer
Polymers are diverse and versatile materials that have met a wide range of material
application demands. They come in several flavors and architectures (eg, homopolymers …

Polymer informatics for QSPR prediction of tensile mechanical properties. Case study: Strength at break

F Cravero, MF Díaz, I Ponzoni - The Journal of Chemical Physics, 2022 - pubs.aip.org
The artificial intelligence-based prediction of the mechanical properties derived from the
tensile test plays a key role in assessing the application profile of new polymeric materials …

Machine Learning Prediction of Antibacterial Activity of Block Copolymers

V Kundi, Y Jin, A Chandrasekaran… - ACS Applied Nano …, 2024 - ACS Publications
As the problem of antibiotic resistance continues to escalate, there is an immediate need for
fresh antimicrobial strategies. Traditional antibiotic development processes are time …

Grinding wheel specification cybernetic recommendation with multi-task multi-imbalanced learning in smart manufacturing system

KC Yao, TL Chen, JC Chen, CR Li - Advanced Engineering Informatics, 2024 - Elsevier
Over the years, the grinding wheels industry has played a crucial role in mechanical
engineering. Grinding wheel specification is composed of various factors such as abrasive …

Amphiphilic Zwitterionic Bioderived Block Copolymers from Glutamic Acid and Cholesterol–Ability to Form Nanoparticles and Serve as Vectors for the Delivery of 6 …

MN Leiske, C Kuenneth, J De Breuck… - Macromolecular …, 2023 - Wiley Online Library
In this work, the straightforward synthesis of amphiphilic zwitterionic bioderived block
copolymers (BCPs) using glutamic acid (Glu) and cholesterol (Chol) as building blocks are …

Probabilistic deep learning approach for targeted hybrid organic-inorganic perovskites

VN Tuoc, NTT Nguyen, V Sharma, TD Huan - Physical Review Materials, 2021 - APS
We develop a probabilistic machine learning model and use it to screen for new hybrid
organic-inorganic perovskites (HOIPs) with targeted electronic band gap. The data set used …

Machine learning-guided discovery of polymer membranes for CO2 separation with genetic algorithm

Y Basdogan, DR Pollard, T Shastry… - Journal of Membrane …, 2024 - Elsevier
Designing polymer membranes with high gas permeability and selectivity is a difficult multi-
task constrained problem due to the trade-off between these two properties. In this work, we …

Chemical library generation of polymer acceptors for organic solar cells with higher electron affinity

FMA Alzahrani, S Naeem, N Khan, B Siddique… - Computational Materials …, 2024 - Elsevier
In this study, an intricate machine learning assisted framework is introduced for the
designing of polymer acceptors. Machine learning (ML) models are trained to predict the …

How can polydispersity information be integrated in the QSPR modeling of mechanical properties?

F Cravero, SA Schustik, MJ Martínez… - … and Technology of …, 2022 - Taylor & Francis
Polymer informatics is an emerging discipline that has benefited from the strong
development that data science has experienced over the last decade. Machine learning …

Polymer design with enhanced crystallization tendency aided by machine learning

E Hussain, MH Tahir, DA Alshammari, S Naeem… - Physica B: Condensed …, 2024 - Elsevier
Designing the materials with desirable properties is very difficult task. Experimental
approaches are expensive and time consuming. Machine learning (ML) guided screening is …