Machine Learning for Performance Enhancement of Molecular Dynamics Simulations. - J. C. S. Kadupitiya; Geoffrey C. Fox; Vikram Jadhao (ICCS (2), 2019)

Learning Everywhere: Pervasive Machine Learning for Effective High-Performance Computation. - Geoffrey C. Fox; James A. Glazier; J. C. S. Kadupitiya; Vikram Jadhao; Minje Kim; Judy Qiu; James P. Sluka; Endre T. Somogyi; Madhav V. Marathe; Abhijin Adiga; Jiangzhuo Chen; Oliver Beckstein; et al. (IPDPS Workshops, 2019)

Modeling Constrained Preemption Dynamics Of Transient Cloud Servers. - Prateek Sharma; J. C. S. Kadupitiya; Vikram Jadhao (CoRR, 2019)

Modeling The Temporally Constrained Preemptions of Transient Cloud VMs. - J. C. S. Kadupitige; Vikram Jadhao; Prateek Sharma (HPDC, 2020)

Integrating Machine Learning with HPC-driven Simulations for Enhanced Student Learning. - Vikram Jadhao; J. C. S. Kadupitiya (EduHPC@SC, 2020)

Simulating Molecular Dynamics with Large Timesteps using Recurrent Neural Networks. - J. C. S. Kadupitiya; Geoffrey C. Fox; Vikram Jadhao (CoRR, 2020)

Machine learning for parameter auto-tuning in molecular dynamics simulations: Efficient dynamics of ions near polarizable nanoparticles. - J. C. S. Kadupitiya; Geoffrey C. Fox; Vikram Jadhao (Int. J. High Perform. Comput. Appl., 2020)

Machine learning surrogates for molecular dynamics simulations of soft materials. - J. C. S. Kadupitiya; Fanbo Sun; Geoffrey C. Fox; Vikram Jadhao (J. Comput. Sci., 2020)

Molecular Dynamics Simulations on Cloud Computing and Machine Learning Platforms. - Prateek Sharma; Vikram Jadhao (CLOUD, 2021)

Designing Machine Learning Surrogates using Outputs of Molecular Dynamics Simulations as Soft Labels. - J. C. S. Kadupitiya; Nasim Anousheh; Vikram Jadhao (CoRR, 2021)

Solving Newton's equations of motion with large timesteps using recurrent neural networks based operators. - J. C. S. Kadupitiya; Geoffrey C. Fox; Vikram Jadhao (Mach. Learn. Sci. Technol., 2022)

SciSpot: Scientific Computing On Temporally Constrained Cloud Preemptible VMs. - J. C. S. Kadupitiya; Vikram Jadhao; Prateek Sharma (IEEE Trans. Parallel Distributed Syst., 2022)