545 citations · 2.9k across the 55 of their papers we have counts for
9 papers · 1 filter
Semi-Empirical Shadow Molecular Dynamics: A PyTorch implementation
Maksim Kulichenko, Kipton Barros, Nicholas Lubbers +5
Extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) in its most recent shadow potential energy version has been implemented in the semiempirical PyTorch-based softwar…
Reduction of Autocorrelation Times in Lattice Path Integral Quantum Monte Carlo via Direct Sampling of the Truncated Exponential Distribution
Emanuel Casiano-Diaz, Kipton Barros, Ying Wai Li +1
In Monte Carlo simulations, proposed configurations are accepted or rejected according to an acceptance ratio, which depends on an underlying probability distribution and an a prio…
Machine Learning of consistent thermodynamic models using automatic differentiation
David Rosenberger, Kipton Barros, Timothy C. Germann +1
We propose a data-driven method to describe consistent equations of state (EOS) for arbitrary systems. Complex EOS are traditionally obtained by fitting suitable analytical express…
Quantum-based Molecular Dynamics Simulations Using Tensor Cores
Joshua Finkelstein, Justin S. Smith, Susan M. Mniszewski +4
Tensor cores, along with tensor processing units, represent a new form of hardware acceleration specifically designed for deep neural network calculations in artificial intelligenc…
Mixed Precision Fermi-Operator Expansion on Tensor Cores From a Machine Learning Perspective
Joshua Finkelstein, Justin Smith, Susan M. Mniszewski +4
We present a second-order recursive Fermi-operator expansion scheme using mixed precision floating point operations to perform electronic structure calculations using tensor core u…
Simple and efficient algorithms for training machine learning potentials to force data
Justin S. Smith, Nicholas Lubbers, Aidan P. Thompson +1
Abstract Machine learning models, trained on data from ab initio quantum simulations, are yielding molecular dynamics potentials with unprecedented accuracy. One limiting factor is…