Dielectric polymer property prediction using recurrent neural networks with optimizations
Despite the growing success of machine learning for predicting structure–property
relationships in molecules and materials, such as predicting the dielectric properties of …
relationships in molecules and materials, such as predicting the dielectric properties of …
High-throughput computation and machine learning of refractive index of polymers
Refractive index (RI) of polymers plays a crucial role in the design of optoelectronic devices,
including displays and image sensors. We have developed a framework for (1) high …
including displays and image sensors. We have developed a framework for (1) high …
[HTML][HTML] EZFF: Python library for multi-objective parameterization and uncertainty quantification of interatomic forcefields for molecular dynamics
Parameterization of interatomic forcefields is a necessary first step in performing molecular
dynamics simulations. This is a non-trivial global optimization problem involving …
dynamics simulations. This is a non-trivial global optimization problem involving …
Reactive molecular dynamics simulations and machine learning
Abstract Machine learning (ML) is revolutionizing scientific and engineering disciplines
owing to its ability to capture hidden patterns in large amounts of data. The recent success of …
owing to its ability to capture hidden patterns in large amounts of data. The recent success of …
Ex-NNQMD: extreme-scale neural network quantum molecular dynamics
P Rajak, A Aditya, S Fukushima… - 2021 IEEE …, 2021 - ieeexplore.ieee.org
Deep learning is revolutionizing countless scientific and engineering fields. In particular,
SC20 Gordon Bell award represented a breakthrough in molecular simulation, ie, 100 …
SC20 Gordon Bell award represented a breakthrough in molecular simulation, ie, 100 …
Stochastic constrained extended system dynamics for solving charge equilibration models
We present a new stochastic extended Lagrangian molecular dynamics solution to charge
equilibration that eliminates self-consistent field (SCF) calculations, thus eliminating the …
equilibration that eliminates self-consistent field (SCF) calculations, thus eliminating the …
Dielectric Polymer Genome: Integrating Valence-Aware Polarizable Reactive Force Fields and Machine Learning
K Liu, AL Nazarova, A Mishra, Y Chen, H Lyu… - … 20, MSV'20, and GCC'20, 2021 - Springer
Informatics-driven computational design of advanced dielectric polymers (ie, dielectric
polymer genome) has remained a challenge. We have developed a computational …
polymer genome) has remained a challenge. We have developed a computational …
CyberMAGICS: Cyber Training on Materials Genome Innovation for Computational Software for Future Engineers
Computing landscape is evolving rapidly. Exascale computers have arrived, which can
perform 10^ 18 mathematical operations per second. At the same time, quantum supremacy …
perform 10^ 18 mathematical operations per second. At the same time, quantum supremacy …