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20082025
most citedFast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

2.4k citations

Showing 2019Show all

8 papers · 1 filter

math.DS2019★ 46 cited

Deep Learning Models for Global Coordinate Transformations that Linearize PDEs

Craig Gin, Bethany Lusch, Steven L. Brunton +1

We develop a deep autoencoder architecture that can be used to find a coordinate transformation which turns a nonlinear PDE into a linear PDE. Our architecture is motivated by the…

cond-mat.mtrl-sci2019★ 189 cited

Machine Learning Inter-Atomic Potentials Generation Driven by Active Learning: A Case Study for Amorphous and Liquid Hafnium dioxide

Ganesh Sivaraman, Anand Narayanan Krishnamoorthy, Matthias Baur +5

We propose a novel active learning scheme for automatically sampling a minimum number of uncorrelated configurations for fitting the Gaussian Approximation Potential (GAP). Our act…

physics.flu-dyn2019★ 2 cited

A turbulent eddy-viscosity surrogate modeling framework for Reynolds-Averaged Navier-Stokes simulations

Romit Maulik, Himanshu Sharma, Saumil Patel +2

The Reynolds-averaged Navier-Stokes (RANS) equations for steady-state assessment of incompressible turbulent flows remain the workhorse for practical computational fluid dynamics (…

cs.LG2019★ 93 cited

Graph-Partitioning-Based Diffusion Convolutional Recurrent Neural Network for Large-Scale Traffic Forecasting

Tanwi Mallick, Prasanna Balaprakash, Eric Rask +1

Traffic forecasting approaches are critical to developing adaptive strategies for mobility. Traffic patterns have complex spatial and temporal dependencies that make accurate forec…

physics.comp-ph2019★ 127 cited

Time-series learning of latent-space dynamics for reduced-order model closure

Romit Maulik, Arvind Mohan, Bethany Lusch +3

We study the performance of long short-term memory networks (LSTMs) and neural ordinary differential equations (NODEs) in learning latent-space representations of dynamical equatio…

cond-mat.mtrl-sci2019★ 6 cited

Defect energetics of cubic hafnia from quantum Monte Carlo simulations

Raghuveer Chimata, Hyeondeok Shin, Anouar Benali +1

Cubic hafnia (HfO) is of great interest for a number of applications in electronics because of its high dielectric constant. However, common defects in such applications degrad…