30 citations · 50 across the 4 of their papers we have counts for
3 papers · 1 filter
Active Learning A Neural Network Model For Gold Clusters \& Bulk From Sparse First Principles Training Data
Troy D Loeffler, Sukriti Manna, Tarak K Patra +3
Small metal clusters are of fundamental scientific interest and of tremendous significance in catalysis. These nanoscale clusters display diverse geometries and structural motifs d…
A coarse-grained deep neural network model for liquid water
Tarak K Patra, Troy D. Loeffler, Henry Chan +3
We introduce a coarse-grained deep neural network model (CG-DNN) for liquid water that utilizes 50 rotational and translational invariant coordinates, and is trained exclusively ag…
Comparing optimization strategies for force field parameterization
Fatih G. Sen, Badri Narayanan, Jeffrey Larson +7
Classical molecular dynamics (MD) simulations enable modeling of materials and examination of microscopic details that are not accessible experimentally. The predictive capability…