Molecular characterization of polymer networks

SPO Danielsen, HK Beech, S Wang… - Chemical …, 2021 - ACS Publications
Polymer networks are complex systems consisting of molecular components. Whereas the
properties of the individual components are typically well understood by most chemists …

Converting nanotoxicity data to information using artificial intelligence and simulation

X Yan, T Yue, DA Winkler, Y Yin, H Zhu… - Chemical …, 2023 - ACS Publications
Decades of nanotoxicology research have generated extensive and diverse data sets.
However, data is not equal to information. The question is how to extract critical information …

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 …

Machine learning on a robotic platform for the design of polymer–protein hybrids

MJ Tamasi, RA Patel, CH Borca, S Kosuri… - Advanced …, 2022 - Wiley Online Library
Polymer–protein hybrids are intriguing materials that can bolster protein stability in non‐
native environments, thereby enhancing their utility in diverse medicinal, commercial, and …

Bias free multiobjective active learning for materials design and discovery

KM Jablonka, GM Jothiappan, S Wang, B Smit… - Nature …, 2021 - nature.com
The design rules for materials are clear for applications with a single objective. For most
applications, however, there are often multiple, sometimes competing objectives where …

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 …

Emerging trends in machine learning: a polymer perspective

TB Martin, DJ Audus - ACS Polymers Au, 2023 - ACS Publications
In the last five years, there has been tremendous growth in machine learning and artificial
intelligence as applied to polymer science. Here, we highlight the unique challenges …

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 …

Physics-guided, physics-informed, and physics-encoded neural networks in scientific computing

SA Faroughi, N Pawar, C Fernandes, M Raissi… - arxiv preprint arxiv …, 2022 - arxiv.org
Recent breakthroughs in computing power have made it feasible to use machine learning
and deep learning to advance scientific computing in many fields, including fluid mechanics …

Property-guided generation of complex polymer topologies using variational autoencoders

S Jiang, AB Dieng, MA Webb - npj Computational Materials, 2024 - nature.com
The complexity and diversity of polymer topologies, or chain architectures, present
substantial challenges in predicting and engineering polymer properties. Although machine …