30 citations · 99 across the 12 of their papers we have counts for
6 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…
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…
Machine Learning the Metastable Phase Diagram of Materials
Srilok Srinivasan, Rohit Batra, Duan Luo +8
Phase diagrams are an invaluable tool for material synthesis and provide information on the phases of the material at any given thermodynamic condition. Conventional phase diagram…
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…