Data-driven strategies for accelerated materials design

R Pollice, G dos Passos Gomes… - Accounts of Chemical …, 2021 - ACS Publications
Conspectus The ongoing revolution of the natural sciences by the advent of machine
learning and artificial intelligence sparked significant interest in the material science …

Computational discovery of transition-metal complexes: from high-throughput screening to machine learning

A Nandy, C Duan, MG Taylor, F Liu, AH Steeves… - Chemical …, 2021 - ACS Publications
Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

Structured information extraction from scientific text with large language models

J Dagdelen, A Dunn, S Lee, N Walker… - Nature …, 2024 - nature.com
Extracting structured knowledge from scientific text remains a challenging task for machine
learning models. Here, we present a simple approach to joint named entity recognition and …

[HTML][HTML] Understanding the diversity of the metal-organic framework ecosystem

SM Moosavi, A Nandy, KM Jablonka, D Ongari… - Nature …, 2020 - nature.com
Millions of distinct metal-organic frameworks (MOFs) can be made by combining metal
nodes and organic linkers. At present, over 90,000 MOFs have been synthesized and over …

Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery

AS Rosen, SM Iyer, D Ray, Z Yao, A Aspuru-Guzik… - Matter, 2021 - cell.com
The modular nature of metal–organic frameworks (MOFs) enables synthetic control over
their physical and chemical properties, but it can be difficult to know which MOFs would be …

Balancing volumetric and gravimetric uptake in highly porous materials for clean energy

Z Chen, P Li, R Anderson, X Wang, X Zhang… - Science, 2020 - science.org
A huge challenge facing scientists is the development of adsorbent materials that exhibit
ultrahigh porosity but maintain balance between gravimetric and volumetric surface areas …

A multi-modal pre-training transformer for universal transfer learning in metal–organic frameworks

Y Kang, H Park, B Smit, J Kim - Nature Machine Intelligence, 2023 - nature.com
Metal–organic frameworks (MOFs) are a class of crystalline porous materials that exhibit a
vast chemical space owing to their tunable molecular building blocks with diverse …

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 …

[HTML][HTML] Recent advances in computational modeling of MOFs: From molecular simulations to machine learning

H Demir, H Daglar, HC Gulbalkan, GO Aksu… - Coordination Chemistry …, 2023 - Elsevier
The reticular chemistry of metal–organic frameworks (MOFs) allows for the generation of an
almost boundless number of materials some of which can be a substitute for the traditionally …

Moformer: self-supervised transformer model for metal–organic framework property prediction

Z Cao, R Magar, Y Wang… - Journal of the American …, 2023 - ACS Publications
Metal–organic frameworks (MOFs) are materials with a high degree of porosity that can be
used for many applications. However, the chemical space of MOFs is enormous due to the …