2022 Annual Meeting

Session: Software Engineering in and for the Molecular Sciences

Chair

Janani Sampath, University of Florida

Co-Chair

Presentations

08:00 AM

(687a) VACUUMMS: stewardship of research software from the void
Frank Willmore

08:22 AM

(687b) Polymerizeit! Software to Generate Molecular Structures of Crosslinked Polymers in silico
Sapna Sarupria, Salman Bin Kashif

08:39 AM

(687c) Validating a New Force Field and Extensible Analysis for a Large-Scale Screening Study of P3HT
Eric Jankowski, Jenny Fothergill

08:56 AM

(687d) MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC
Brad Crawford, Umesh Timalsina, Co Quach, Nicholas C. Craven, Justin Gilmer, Peter Cummings, Jeffrey Potoff

09:21 AM

(687e) Chemprop: Machine Learning for Molecular Property Prediction
Charles McGill, Esther Heid, Yunsie Chung, Kevin Greenman, David Graff, Mengjie Liu, Camille Bilodeau, Rafael Gomez-Bombarelli, Connor Coley, Klavs Jensen, Tommi S. Jaakkola, Regina Barzilay, William Green

09:38 AM

(687f) Workflow Automation in Predicting Exciplex Formation in Arene-Amine Complexes
Shaama Mallikarjun Sharada, Abhilash Patra

09:55 AM

(687g) Parallelization of Grand Canonical Ensemble Monte Carlo Using Prefetching and Windowing of Flat Histogram Simulations
Vincent K. Shen, Harold Hatch

10:12 AM

(687h) Pscf+: An Extended and Improved Open-Source Software Package for Polymer Self-Consistent Field Calculations of Block Copolymer Self-Assembly
Juntong He, Qiang Wang