Data-driven strategies for accelerated materials design
Conspectus The ongoing revolution of the natural sciences by the advent of machine
learning and artificial intelligence sparked significant interest in the material science …
learning and artificial intelligence sparked significant interest in the material science …
Computational discovery of transition-metal complexes: from high-throughput screening to machine learning
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 …
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
Structured information extraction from scientific text with large language models
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 …
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
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 …
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
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 …
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
A huge challenge facing scientists is the development of adsorbent materials that exhibit
ultrahigh porosity but maintain balance between gravimetric and volumetric surface areas …
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
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 …
vast chemical space owing to their tunable molecular building blocks with diverse …
Big-data science in porous materials: materials genomics and machine learning
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 …
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
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 …
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
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 …
used for many applications. However, the chemical space of MOFs is enormous due to the …