Kuang Liu

Multiscale Graph Neural Networks for Protein Residue Contact Map Prediction

A. Nakano, R. Kalia, P. Vashishta, 2022, ArXiv.

Shift-Collapse Acceleration of Generalized Polarizable Reactive Molecular Dynamics for Machine Learning-Assisted Computational Synthesis of Layered Materials

Rajiv K. Kalia, Sungwook Hong, Priya Vashishta, 2018, 2018 IEEE/ACM 9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems (scalA).

Dielectric Polymer Property Prediction Using Recurrent Neural Networks with Optimizations

Ankit Mishra, Rajiv K. Kalia, Priya Vashishta, 2021, J. Chem. Inf. Model..

Towards simulation of the dynamics of materials on quantum computers

Shogo Fukushima, Rajiv K. Kalia, Lindsay Bassman, 2020, Physical Review B.

Domain-specific compilers for dynamic simulations of quantum materials on quantum computers

Rongpeng Li, Rajiv K. Kalia, T. K. Satish Kumar, 2020, Quantum Science and Technology.

Ex-NNQMD: Extreme-Scale Neural Network Quantum Molecular Dynamics

Shogo Fukushima, Rajiv K. Kalia, Priya Vashishta, 2021, 2021 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW).

Acceleration of Dynamic n-Tuple Computations in Many-Body Molecular Dynamics

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2018, HPC Asia.

Denoising Autoencoders for High-Qubit Quantum Dynamics Simulations on Quantum Computers

A. Nakano, R. Kalia, P. Vashishta, 2020 .