Applied machine learning as a driver for polymeric biomaterials design

SM McDonald, EK Augustine, Q Lanners… - Nature …, 2023 - nature.com
Polymers are ubiquitous to almost every aspect of modern society and their use in medical
products is similarly pervasive. Despite this, the diversity in commercial polymers used in …

Design of functional and sustainable polymers assisted by artificial intelligence

H Tran, R Gurnani, C Kim, G Pilania, HK Kwon… - Nature Reviews …, 2024 - nature.com
Artificial intelligence (AI)-based methods continue to make inroads into accelerated
materials design and development. Here, we review AI-enabled advances made in the …

Big-data science in porous materials: materials genomics and machine learning

KM Jablonka, D Ongari, SM Moosavi, B Smit - Chemical reviews, 2020 - ACS Publications
By combining metal nodes with organic linkers we can potentially synthesize millions of
possible metal–organic frameworks (MOFs). The fact that we have so many materials opens …

In pursuit of the exceptional: Research directions for machine learning in chemical and materials science

J Schrier, AJ Norquist, T Buonassisi… - Journal of the American …, 2023 - ACS Publications
Exceptional molecules and materials with one or more extraordinary properties are both
technologically valuable and fundamentally interesting, because they often involve new …

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 …

Two-step machine learning enables optimized nanoparticle synthesis

F Mekki-Berrada, Z Ren, T Huang, WK Wong… - npj Computational …, 2021 - nature.com
In materials science, the discovery of recipes that yield nanomaterials with defined optical
properties is costly and time-consuming. In this study, we present a two-step framework for a …

Artificial intelligence driven design of catalysts and materials for ring opening polymerization using a domain-specific language

NH Park, M Manica, J Born, JL Hedrick… - Nature …, 2023 - nature.com
Advances in machine learning (ML) and automated experimentation are poised to vastly
accelerate research in polymer science. Data representation is a critical aspect for enabling …

How machine learning can help select capping layers to suppress perovskite degradation

NTP Hartono, J Thapa, A Tiihonen, F Oviedo… - Nature …, 2020 - nature.com
Environmental stability of perovskite solar cells (PSCs) has been improved by trial-and-error
exploration of thin low-dimensional (LD) perovskite deposited on top of the perovskite …

Featurization strategies for polymer sequence or composition design by machine learning

RA Patel, CH Borca, MA Webb - Molecular Systems Design & …, 2022 - pubs.rsc.org
The emergence of data-intensive scientific discovery and machine learning has dramatically
changed the way in which scientists and engineers approach materials design …

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 …