2023 AIChE Annual Meeting

Session: Software Engineering in and for the Molecular Sciences

Chair

Janani Sampath, University of Florida

Co-Chair

Jacob Monroe, University of Arkansas

Presentations

08:00 AM

(566a) Scikit-Matter: An Open-Source Suite of Generalizable Machine-Learning Methods Born out of Chemistry and Materials Science
Rose Cersonsky

08:13 AM

(566b) Pysages: Flexible, Efficient, GPU-Accelerated Sampling Methods
Pablo Zubieta, Ludwig Schneider, Gustavo Perez Lemus, Juan J. de Pablo

08:26 AM

(566c) The Molecular Simulation Design Framework (MoSDeF): The Latest Integration with Gomc, Cassandra, and HOOMD-Blue
Co D. Quach, Nicholas C. Craven, Brad Crawford, Ryan S. DeFever, Jenny Fothergill, Christopher Iacovella, Jeffrey Potoff, Edward Maginn, Eric Jankowski, Clare McCabe, Peter Cummings

08:39 AM

(566d) Lessons Learned and Best Practices for Interactive Workshops from the Institute for Computational Molecular Science Education
Eric Jankowski, Michael Shirts, Neeraj Rai, Sapna Sarupria, Jindal Shah

08:52 AM

(566e) Writing Bug-Free Software Using Lean
Tyler R. Josephson

09:12 AM

(566f) Ontospecies: A Dynamic Knowledge Graph for the Representation of Chemical Species.
Laura Pascazio, Simon Rihm, Jethro Akroyd, Sebastian Mosbach, Markus Kraft, Jiaru Bai

09:25 AM

(566g) Molmod: A Force Field Database for Molecular Simulations of Fluids
Hans Hasse, Sebastian Schmitt, Simon Stephan, Florian Fleckenstein

09:38 AM

(566l) Type Labels in LAMMPS: Enabling New Capabilities for OpenKIM and REACTER
Jacob Gissinger

09:51 AM

(566i) Pysages: Funnel Restraints for Ligand-Receptor Enhanced Sampling Calculations
Gustavo Perez Lemus, Cintia Menéndez, Pablo Zubieta, Juan J. de Pablo

10:04 AM

(566j) Exploring the Reproducibility of Molecular Simulations Using the Molecular Simulation Design Framework (MoSDeF)
Nicholas C. Craven, Ramanish Singh, Co D. Quach, Chris R. Iacovella, J. Ilja Siepmann, Clare McCabe, Peter T. Cummings

10:17 AM

(566k) Automated Molecular Structure Deduction from Spectral and Reaction Data
Tianfan Jin, Brett Savoie