Recent advances and applications of machine learning in solid-state materials science
One of the most exciting tools that have entered the material science toolbox in recent years
is machine learning. This collection of statistical methods has already proved to be capable …
is machine learning. This collection of statistical methods has already proved to be capable …
Structure prediction drives materials discovery
Progress in the discovery of new materials has been accelerated by the development of
reliable quantum-mechanical approaches to crystal structure prediction. The properties of a …
reliable quantum-mechanical approaches to crystal structure prediction. The properties of a …
Enhanced sampling techniques in molecular dynamics simulations of biological systems
Background Molecular dynamics has emerged as an important research methodology
covering systems to the level of millions of atoms. However, insufficient sampling often limits …
covering systems to the level of millions of atoms. However, insufficient sampling often limits …
New developments in evolutionary structure prediction algorithm USPEX
We present new developments of the evolutionary algorithm USPEX for crystal structure
prediction and its adaptation to cluster structure prediction. We show how to generate …
prediction and its adaptation to cluster structure prediction. We show how to generate …
Atom-centered symmetry functions for constructing high-dimensional neural network potentials
J Behler - The Journal of chemical physics, 2011 - pubs.aip.org
Neural networks offer an unbiased and numerically very accurate approach to represent
high-dimensional ab initio potential-energy surfaces. Once constructed, neural network …
high-dimensional ab initio potential-energy surfaces. Once constructed, neural network …
Crystal structure prediction via particle-swarm optimization
We have developed a method for crystal structure prediction from “scratch” through particle-
swarm optimization (PSO) algorithm within the evolutionary scheme. PSO technique is …
swarm optimization (PSO) algorithm within the evolutionary scheme. PSO technique is …
Metadynamics
A Barducci, M Bonomi… - Wiley Interdisciplinary …, 2011 - Wiley Online Library
Metadynamics is a powerful technique for enhancing sampling in molecular dynamics
simulations and reconstructing the free‐energy surface as a function of few selected …
simulations and reconstructing the free‐energy surface as a function of few selected …
How Evolutionary Crystal Structure Prediction Works and Why
Once the crystal structure of a chemical substance is known, many properties can be
predicted reliably and routinely. Therefore if researchers could predict the crystal structure of …
predicted reliably and routinely. Therefore if researchers could predict the crystal structure of …
Identification of novel umami peptides from Boletus edulis and its mechanism via sensory analysis and molecular simulation approaches
The study aimed to identify umami peptides from Boletus edulis and explore their umami
mechanism. 421, 713 and 616 peptides identified by LC-MS/MS from control sample (CS) …
mechanism. 421, 713 and 616 peptides identified by LC-MS/MS from control sample (CS) …
Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations
J Behler - Physical Chemistry Chemical Physics, 2011 - pubs.rsc.org
The accuracy of the results obtained in molecular dynamics or Monte Carlo simulations
crucially depends on a reliable description of the atomic interactions. A large variety of …
crucially depends on a reliable description of the atomic interactions. A large variety of …