Machine learning for electrocatalyst and photocatalyst design and discovery
Electrocatalysts and photocatalysts are key to a sustainable future, generating clean fuels,
reducing the impact of global warming, and providing solutions to environmental pollution …
reducing the impact of global warming, and providing solutions to environmental pollution …
Small data machine learning in materials science
P Xu, X Ji, M Li, W Lu - npj Computational Materials, 2023 - nature.com
This review discussed the dilemma of small data faced by materials machine learning. First,
we analyzed the limitations brought by small data. Then, the workflow of materials machine …
we analyzed the limitations brought by small data. Then, the workflow of materials machine …
Recent advances and applications of deep learning methods in materials science
Deep learning (DL) is one of the fastest-growing topics in materials data science, with
rapidly emerging applications spanning atomistic, image-based, spectral, and textual data …
rapidly emerging applications spanning atomistic, image-based, spectral, and textual data …
Accelerating materials discovery using artificial intelligence, high performance computing and robotics
New tools enable new ways of working, and materials science is no exception. In materials
discovery, traditional manual, serial, and human-intensive work is being augmented by …
discovery, traditional manual, serial, and human-intensive work is being augmented by …
Combining machine learning and computational chemistry for predictive insights into chemical systems
Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …
by dramatically accelerating computational algorithms and amplifying insights available from …
Artificial intelligence applied to battery research: hype or reality?
T Lombardo, M Duquesnoy, H El-Bouysidy… - Chemical …, 2021 - ACS Publications
This is a critical review of artificial intelligence/machine learning (AI/ML) methods applied to
battery research. It aims at providing a comprehensive, authoritative, and critical, yet easily …
battery research. It aims at providing a comprehensive, authoritative, and critical, yet easily …
Extracting accurate materials data from research papers with conversational language models and prompt engineering
There has been a growing effort to replace manual extraction of data from research papers
with automated data extraction based on natural language processing, language models …
with automated data extraction based on natural language processing, language models …
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 …
[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 …
Unsupervised word embeddings capture latent knowledge from materials science literature
The overwhelming majority of scientific knowledge is published as text, which is difficult to
analyse by either traditional statistical analysis or modern machine learning methods. By …
analyse by either traditional statistical analysis or modern machine learning methods. By …