Data Analytics

22/04a: Work in Progress

Online Data Analytics for Scientic Numerical Simulations with Python & Ray.

In-Transit Molecular Dynamics Analysis with Apache Flink

In this paper, an on-line parallel analytics framework is proposed to process and store *in transit* all the data being generated by a Molecular Dynamics (MD) simulation run using staging nodes in the same cluster executing the simulation. The …

Leveraging the Power of Big Data Tools for Large Scale Molecular Dynamics Analysis

Parallel Molecular Dynamics simulations are generating atom trajectories of growing sizes and complexity. Analyzing these trajectories is computationally expensive and time consuming. One of the main reasons is the lack of tools that enable the …