30 citations · 60 across the 5 of their papers we have counts for
5 papers
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…
Screening of Therapeutic Agents for COVID-19 using Machine Learning and Ensemble Docking Simulations
Rohit Batra, Henry Chan, Ganesh Kamath +3
The world has witnessed unprecedented human and economic loss from the COVID-19 disease, caused by the novel coronavirus SARS-CoV-2. Extensive research is being conducted across th…
BLAST: Bridging Length/time scales via Atomistic Simulation Toolkit
Henry Chan, Badri Narayanan, Mathew Cherukara +4
The ever-increasing power of supercomputers coupled with highly scalable simulation codes have made molecular dynamics an indispensable tool in applications ranging from predictive…
Active Learning the Coarse-Grained Energy Landscape For Water Clusters From Sparse Training Data
Troy D. Loeffler, Tarak K. Patra, Henry Chan +2
ANNs are currently trained by generating large quantities (On the order of or greater) of structural data in hopes that the ANN has adequately sampled the energy landscape…
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…