Gaussian process regression for materials and molecules
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 …
Physics-inspired structural representations for molecules and materials
The first step in the construction of a regression model or a data-driven analysis, aiming to
predict or elucidate the relationship between the atomic-scale structure of matter and its …
predict or elucidate the relationship between the atomic-scale structure of matter and its …
Insights into the solvation chemistry in liquid electrolytes for lithium-based rechargeable batteries
P ** in hydrogenated amorphous silicon for over 25% efficiency silicon solar cells
Recent achievements in amorphous/crystalline silicon heterojunction (SHJ) solar cells and
perovskite/SHJ tandem solar cells place hydrogenated amorphous silicon (a-Si: H) at the …
perovskite/SHJ tandem solar cells place hydrogenated amorphous silicon (a-Si: H) at the …
Machine learning potentials for complex aqueous systems made simple
Simulation techniques based on accurate and efficient representations of potential energy
surfaces are urgently needed for the understanding of complex systems such as solid–liquid …
surfaces are urgently needed for the understanding of complex systems such as solid–liquid …
[HTML][HTML] Evaluation of the MACE force field architecture: From medicinal chemistry to materials science
The MACE architecture represents the state of the art in the field of machine learning force
fields for a variety of in-domain, extrapolation, and low-data regime tasks. In this paper, we …
fields for a variety of in-domain, extrapolation, and low-data regime tasks. In this paper, we …
Choosing the right molecular machine learning potential
Quantum-chemistry simulations based on potential energy surfaces of molecules provide
invaluable insight into the physicochemical processes at the atomistic level and yield such …
invaluable insight into the physicochemical processes at the atomistic level and yield such …