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 …

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 …

Machine learning in combinatorial polymer chemistry

AJ Gormley, MA Webb - Nature Reviews Materials, 2021 - nature.com
The design of new functional polymers depends on the successful navigation of their
structure-function landscapes. Advances in combinatorial polymer chemistry and machine …

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 …

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 …

[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 …

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 …

Data-driven methods for accelerating polymer design

TK Patra - ACS Polymers Au, 2021 - ACS Publications
Optimal design of polymers is a challenging task due to their enormous chemical and
configurational space. Recent advances in computations, machine learning, and increasing …

Challenges and opportunities of polymer design with machine learning and high throughput experimentation

JN Kumar, Q Li, Y Jun - Mrs Communications, 2019 - cambridge.org
In this perspective, the authors challenge the status quo of polymer innovation. The authors
first explore how research in polymer design is conducted today, which is both time …

Potentials and challenges of polymer informatics: exploiting machine learning for polymer design

S Wu, H Yamada, Y Hayashi, M Zamengo… - arXiv preprint arXiv …, 2020 - arxiv.org
There has been rapidly growing demand of polymeric materials coming from different
aspects of modern life because of the highly diverse physical and chemical properties of …