Rostyslav Hnatyshyn, Jieqiong Zhao, Danny Perez, James Ahrens, Ross Maciejewski
About
MolSieve - [Mol]ecular [Sieve]
The name comes from the famous visual analytics mantra - “analyze first, show the important, zoom, filter, and analyze further details on demand”. We apply this idea to large molecular dynamics simulations - MolSieve analyzes them and filters (what a sieve is used for) them down to their important bits.
This paper was accepted and presented at IEEE VIS 2023 in Melbourne, Australia. I am currently working in this area, and hope to publish more results soon.
MolSieve is a web application with a Python back-end and a React + Redux front-end.
I wrote the first half of it (back when it was still a part of my master’s thesis) in emacs before I switched to neovim. It’s the first large project I worked on professionally.
Bibtex
@article{Hnatyshyn.2023.MPV,
author={Hnatyshyn, Rostyslav and Zhao, Jieqiong and Perez, Danny and Ahrens, James and Maciejewski, Ross},
journal={IEEE Transactions on Visualization and Computer Graphics},
title={MolSieve: A Progressive Visual Analytics System for Molecular Dynamics Simulations},
year={2024},
volume={30},
number={1},
pages={727-737},
keywords={Trajectory;Analytical models;Biological system modeling;Visual analytics;Three-dimensional displays;Computational modeling;Data models;Molecular dynamics;time-series analysis;visual analytics},
doi={10.1109/TVCG.2023.3326584}}