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 …
Mechanical properties and deformation mechanisms of gradient nanostructured metals and alloys
Inspired by the gradient structures of biological materials, researchers have explored
compositional and structural gradients for about 40 years as an approach to enhance the …
compositional and structural gradients for about 40 years as an approach to enhance the …
Periodic graph transformers for crystal material property prediction
We consider representation learning on periodic graphs encoding crystal materials. Different
from regular graphs, periodic graphs consist of a minimum unit cell repeating itself on a …
from regular graphs, periodic graphs consist of a minimum unit cell repeating itself on a …
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 …
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 …
[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 …
Machine learning in materials science
Traditional methods of discovering new materials, such as the empirical trial and error
method and the density functional theory (DFT)‐based method, are unable to keep pace …
method and the density functional theory (DFT)‐based method, are unable to keep pace …
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 …
Machine learning assisted materials design and discovery for rechargeable batteries
Y Liu, B Guo, X Zou, Y Li, S Shi - Energy Storage Materials, 2020 - Elsevier
Abstract Machine learning plays an important role in accelerating the discovery and design
process for novel electrochemical energy storage materials. This review aims to provide the …
process for novel electrochemical energy storage materials. This review aims to provide the …
Data‐driven materials science: status, challenges, and perspectives
Data‐driven science is heralded as a new paradigm in materials science. In this field, data is
the new resource, and knowledge is extracted from materials datasets that are too big or …
the new resource, and knowledge is extracted from materials datasets that are too big or …