A review on machine learning algorithms for the ionic liquid chemical space
There are thousands of papers published every year investigating the properties and
possible applications of ionic liquids. Industrial use of these exceptional fluids requires …
possible applications of ionic liquids. Industrial use of these exceptional fluids requires …
Simulation methods for self-assembling nanoparticles
In the last decades, nanoparticles (NPs) have been assembled into clusters, low-
dimensional superstructures, crystallites, and bulk materials. Typically, the self-assembly …
dimensional superstructures, crystallites, and bulk materials. Typically, the self-assembly …
Learning everywhere: Pervasive machine learning for effective high-performance computation
The convergence of HPC and data intensive methodologies provide a promising approach
to major performance improvements. This paper provides a general description of the …
to major performance improvements. This paper provides a general description of the …
Machine learning surrogates for molecular dynamics simulations of soft materials
Molecular dynamics (MD) simulations accelerated by high-performance computing (HPC)
methods are powerful tools to investigate and extract the microscopic mechanisms …
methods are powerful tools to investigate and extract the microscopic mechanisms …
Mapa: Multi-accelerator pattern allocation policy for multi-tenant gpu servers
K Ranganath, JD Suetterlein, JB Manzano… - Proceedings of the …, 2021 - dl.acm.org
Multi-accelerator servers are increasingly being deployed in shared multi-tenant
environments (such as in cloud data centers) in order to meet the demands of large-scale …
environments (such as in cloud data centers) in order to meet the demands of large-scale …
Probing the rheological properties of liquids under conditions of elastohydrodynamic lubrication using simulations and machine learning
JCS Kadupitiya, V Jadhao - Tribology Letters, 2021 - Springer
In elastohydrodynamic lubrication (EHL), the lubricant experiences pressures in excess of
500 MPa and strain rates larger than 10 5 s-1. The high pressures lead to a dramatic rise in …
500 MPa and strain rates larger than 10 5 s-1. The high pressures lead to a dramatic rise in …
Bringing together configuration research: Towards a common ground
P Gazzillo, MB Cohen - Proceedings of the 2022 ACM SIGPLAN …, 2022 - dl.acm.org
Configurable software makes up most of the software in use today. Configurability, ie, the
ability of software to be customized without additional programming, is pervasive, and due to …
ability of software to be customized without additional programming, is pervasive, and due to …
Solving Newton's equations of motion with large timesteps using recurrent neural networks based operators
Classical molecular dynamics simulations are based on solving Newton's equations of
motion. Using a small timestep, numerical integrators such as Verlet generate trajectories of …
motion. Using a small timestep, numerical integrators such as Verlet generate trajectories of …
Molecular dynamics simulations on cloud computing and machine learning platforms
Scientific computing applications have benefited greatly from high performance computing
infrastructure such as supercomputers. However, we are seeing a paradigm shift in the …
infrastructure such as supercomputers. However, we are seeing a paradigm shift in the …
Scispot: Scientific computing on temporally constrained cloud preemptible vms
JCS Kadupitiya, V Jadhao… - IEEE Transactions on …, 2022 - ieeexplore.ieee.org
Scientific computing applications are being increasingly deployed on cloud computing
platforms. Transient servers such as EC2 spot instances and Google Preemptible VMs, can …
platforms. Transient servers such as EC2 spot instances and Google Preemptible VMs, can …