37 citations · 149 across the 25 of their papers we have counts for
11 papers · 1 filter
Physics-informed Neural-Network Software for Molecular Dynamics Applications
Taufeq Mohammed Razakh, Beibei Wang, Shane Jackson +4
We have developed a novel differential equation solver software called PND based on the physics-informed neural network for molecular dynamics simulators. Based on automatic differ…
Graph Signal Recovery Using Restricted Boltzmann Machines
Ankith Mohan, Aiichiro Nakano, Emilio Ferrara
We propose a model-agnostic pipeline to recover graph signals from an expert system by exploiting the content addressable memory property of restricted Boltzmann machine and the re…
Computational framework for polymer synthesis to study dielectric properties using polarizable reactive molecular dynamics
Ankit Mishra, Lihua Chen, ZongZe Li +11
The increased energy and power density required in modern electronics poses a challenge for designing new dielectric polymer materials with high energy density while maintaining lo…
Simultaneous Observation of Carrier-Specific Redistribution and Coherent Lattice Dynamics in 2H-MoTe with Femtosecond Core-Level Spectroscopy
Andrew R. Attar, Hung-Tzu Chang, Alexander Britz +12
We employ few-femtosecond extreme ultraviolet (XUV) transient absorption spectroscopy to reveal simultaneously the intra- and interband carrier relaxation and the light-induced str…
Lattice Thermal Transport in Two-Dimensional Alloys and Fractal Heterostructures
Aravind Krishnamoorthy, Nitish Baradwaj, Aiichiro Nakano +2
Engineering thermal transport in two dimensional materials, alloys and heterostructures is critical for the design of next-generation flexible optoelectronic and energy harvesting…
EZFF: Python Library for Multi-Objective Parameterization and Uncertainty Quantification of Interatomic Forcefields for Molecular Dynamics
Aravind Krishnamoorthy, Ankit Mishra, Deepak Kamal +7
Parameterization of interatomic forcefields is a necessary first step in performing molecular dynamics simulations. This is a non-trivial global optimization problem involving quan…