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 …
The magnetic genome of two-dimensional van der Waals materials
Magnetism in two-dimensional (2D) van der Waals (vdW) materials has recently emerged as
one of the most promising areas in condensed matter research, with many exciting emerging …
one of the most promising areas in condensed matter research, with many exciting emerging …
A universal graph deep learning interatomic potential for the periodic table
Interatomic potentials (IAPs), which describe the potential energy surface of atoms, are a
fundamental input for atomistic simulations. However, existing IAPs are either fitted to narrow …
fundamental input for atomistic simulations. However, existing IAPs are either fitted to narrow …
Gaussian process regression for materials and molecules
VL Deringer, AP Bartók, N Bernstein… - Chemical …, 2021 - ACS Publications
We provide an introduction to Gaussian process regression (GPR) machine-learning
methods in computational materials science and chemistry. The focus of the present review …
methods in computational materials science and chemistry. The focus of the present review …
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
Machine learning for high-entropy alloys: Progress, challenges and opportunities
High-entropy alloys (HEAs) have attracted extensive interest due to their exceptional
mechanical properties and the vast compositional space for new HEAs. However …
mechanical properties and the vast compositional space for new HEAs. However …
Polarons in materials
Polarons are quasiparticles that easily form in polarizable materials due to the coupling of
excess electrons or holes with ionic vibrations. These quasiparticles manifest themselves in …
excess electrons or holes with ionic vibrations. These quasiparticles manifest themselves in …
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 …
FAIR data enabling new horizons for materials research
The prosperity and lifestyle of our society are very much governed by achievements in
condensed matter physics, chemistry and materials science, because new products for …
condensed matter physics, chemistry and materials science, because new products for …
Best practices in machine learning for chemistry
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