A graph representation of molecular ensembles for polymer property prediction

M Aldeghi, CW Coley - Chemical Science, 2022 - pubs.rsc.org
Synthetic polymers are versatile and widely used materials. Similar to small organic
molecules, a large chemical space of such materials is hypothetically accessible …

[HTML][HTML] Message-passing neural networks for high-throughput polymer screening

PC St John, C Phillips, TW Kemper… - The Journal of …, 2019 - pubs.aip.org
Machine learning methods have shown promise in predicting molecular properties, and
given sufficient training data, machine learning approaches can enable rapid high …

Polymer informatics at scale with multitask graph neural networks

R Gurnani, C Kuenneth, A Toland… - Chemistry of …, 2023 - ACS Publications
Artificial intelligence-based methods are becoming increasingly effective at screening
libraries of polymers down to a selection that is manageable for experimental inquiry. The …

Representing polymers as periodic graphs with learned descriptors for accurate polymer property predictions

ER Antoniuk, P Li, B Kailkhura… - Journal of Chemical …, 2022 - ACS Publications
Accurately predicting new polymers' properties with machine learning models apriori to
synthesis has potential to significantly accelerate new polymers' discovery and …

Polymer genome: a data-powered polymer informatics platform for property predictions

C Kim, A Chandrasekaran, TD Huan… - The Journal of …, 2018 - ACS Publications
The recent successes of the Materials Genome Initiative have opened up new opportunities
for data-centric informatics approaches in several subfields of materials research, including …

Machine learning for polymeric materials: an introduction

MM Cencer, JS Moore, RS Assary - Polymer International, 2022 - Wiley Online Library
Polymers are incredibly versatile materials and have become ubiquitous. Increasingly,
researchers are using data science and polymer informatics to design new materials and …

Polymer informatics with multi-task learning

C Kuenneth, AC Rajan, H Tran, L Chen, C Kim… - Patterns, 2021 - cell.com
Modern data-driven tools are transforming application-specific polymer development cycles.
Surrogate models that can be trained to predict properties of polymers are becoming …

Polymer graph neural networks for multitask property learning

O Queen, GA McCarver, S Thatigotla… - npj Computational …, 2023 - nature.com
The prediction of a variety of polymer properties from their monomer composition has been a
challenge for material informatics, and their development can lead to a more effective …

TransPolymer: a Transformer-based language model for polymer property predictions

C Xu, Y Wang, A Barati Farimani - npj Computational Materials, 2023 - nature.com
Accurate and efficient prediction of polymer properties is of great significance in polymer
design. Conventionally, expensive and time-consuming experiments or simulations are …

Recent advances and challenges in experiment-oriented polymer informatics

K Hatakeyama-Sato - Polymer Journal, 2023 - nature.com
This review summarizes recent advances in experimental polymer chemistry supported by
data science. The area of polymer informatics is rapidly growing based on cheminformatics …