Generative models as an emerging paradigm in the chemical sciences

DM Anstine, O Isayev - Journal of the American Chemical Society, 2023 - ACS Publications
Traditional computational approaches to design chemical species are limited by the need to
compute properties for a vast number of candidates, eg, by discriminative modeling …

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 …

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 …

Emerging materials intelligence ecosystems propelled by machine learning

R Batra, L Song, R Ramprasad - Nature Reviews Materials, 2021 - nature.com
The age of cognitive computing and artificial intelligence (AI) is just dawning. Inspired by its
successes and promises, several AI ecosystems are blossoming, many of them within the …

AI-assisted discovery of high-temperature dielectrics for energy storage

R Gurnani, S Shukla, D Kamal, C Wu, J Hao… - Nature …, 2024 - nature.com
Electrostatic capacitors play a crucial role as energy storage devices in modern electrical
systems. Energy density, the figure of merit for electrostatic capacitors, is primarily …

Toward autonomous laboratories: Convergence of artificial intelligence and experimental automation

Y **e, K Sattari, C Zhang, J Lin - Progress in Materials Science, 2023 - Elsevier
The ever-increasing demand for novel materials with superior properties inspires retrofitting
traditional research paradigms in the era of artificial intelligence and automation. An …

Polymer informatics: Current status and critical next steps

L Chen, G Pilania, R Batra, TD Huan, C Kim… - Materials Science and …, 2021 - Elsevier
Artificial intelligence (AI) based approaches are beginning to impact several domains of
human life, science and technology. Polymer informatics is one such domain where AI and …

Plastic pollution: a perspective on matters arising: challenges and opportunities

AOC Iroegbu, SS Ray, V Mbarane, JC Bordado… - ACS …, 2021 - ACS Publications
Plastic pollution is a persistent challenge worldwide with the first reports evidencing its
impact on the living and nonliving components of the environment dating back more than …

Machine-learning predictions of polymer properties with Polymer Genome

H Doan Tran, C Kim, L Chen… - Journal of Applied …, 2020 - pubs.aip.org
Polymer Genome is a web-based machine-learning capability to perform near-
instantaneous predictions of a variety of polymer properties. The prediction models are …

polyBERT: a chemical language model to enable fully machine-driven ultrafast polymer informatics

C Kuenneth, R Ramprasad - Nature Communications, 2023 - nature.com
Polymers are a vital part of everyday life. Their chemical universe is so large that it presents
unprecedented opportunities as well as significant challenges to identify suitable application …