53 citations · 312 across the 35 of their papers we have counts for
8 papers · 1 filter
Real-time 3D Nanoscale Coherent Imaging via Physics-aware Deep Learning
Henry Chan, Youssef S. G. Nashed, Saugat Kandel +4
Phase retrieval, the problem of recovering lost phase information from measured intensity alone, is an inverse problem that is widely faced in various imaging modalities ranging fr…
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…
Combinatorial Black-Box Optimization with Expert Advice
Hamid Dadkhahi, Karthikeyan Shanmugam, Jesus Rios +4
We consider the problem of black-box function optimization over the boolean hypercube. Despite the vast literature on black-box function optimization over continuous domains, not m…
Accelerating Copolymer Inverse Design using AI Gaming algorithm
Tarak K Patra, Troy D. Loeffler, Subramanian K R S Sankaranarayanan
There exists a broad class of sequencing problems, for example, in proteins and polymers that can be formulated as a heuristic search algorithm that involve decision making akin to…
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…
Machine Learning for Multi-fidelity Scale Bridging and Dynamical Simulations of Materials
Rohit Batra, Subramanian Sankaranarayanan
Molecular dynamics (MD) is a powerful and popular tool for understanding the dynamical evolution of materials at the nano and mesoscopic scales. There are various flavors of MD ran…
Ultrafast formation of transient 2D diamond-like structure in twisted bilayer graphene
Duan Luo, Dandan Hui, Bin Wen +17
Due to the absence of matching carbon atoms at honeycomb centers with carbon atoms in adjacent graphene sheets, theorists predicted that a sliding process is needed to form AA, AB,…
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…