10 citations · 30 across the 18 of their papers we have counts for
4 papers · 1 filter
Diagnosing Latent Energy Decomposition in Machine-Learning Interatomic Potentials via Interacting Quantum Atoms
Kohei Shimamura, Ken-ichi Nomura
Machine-learning interatomic potentials (MLIPs) can reproduce potential energies and forces accurately, but their internal energy allocation is often difficult to interpret. E3D-IQ…
Catalysis in Extreme Field Environments: The Case of Strongly Ionized Nanoparticle Surfaces
Thomas M. Linker, Ritika Dagar, Alexandra Feinberg +8
High electric fields can significantly alter catalytic environments and the resultant chemical processes. Such fields arise naturally in biological systems but can also be artifici…
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…
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…