2023 AIChE Annual Meeting

Session: Software Engineering in and for the Molecular Sciences

Chair

Sampath, J., University of Florida

Co-Chair

Monroe, J., 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
Cersonsky, R.

08:13 AM

(566b) Pysages: Flexible, Efficient, GPU-Accelerated Sampling Methods
Zubieta, P., Schneider, L., Perez Lemus, G., de Pablo, J. J.

08:26 AM

(566c) The Molecular Simulation Design Framework (MoSDeF): The Latest Integration with Gomc, Cassandra, and HOOMD-Blue
Quach, C. D., Craven, N. C., Crawford, B., DeFever, R. S., Fothergill, J., Iacovella, C., Potoff, J., Maginn, E., Jankowski, E., McCabe, C., Cummings, P.

08:39 AM

(566d) Lessons Learned and Best Practices for Interactive Workshops from the Institute for Computational Molecular Science Education
Jankowski, E., Shirts, M., Rai, N., Sarupria, S., Shah, J.

08:52 AM

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

09:12 AM

(566f) Ontospecies: A Dynamic Knowledge Graph for the Representation of Chemical Species.
Pascazio, L., Rihm, S., Akroyd, J., Mosbach, S., Kraft, M., Bai, J.

09:25 AM

(566g) Molmod: A Force Field Database for Molecular Simulations of Fluids
Hasse, H., Schmitt, S., Stephan, S., Fleckenstein, F.

09:38 AM

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

09:51 AM

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

10:04 AM

(566j) Exploring the Reproducibility of Molecular Simulations Using the Molecular Simulation Design Framework (MoSDeF)
Craven, N. C., Singh, R., Quach, C. D., Iacovella, C. R., Siepmann, J. I., McCabe, C., Cummings, P. T.

10:17 AM

(566k) Automated Molecular Structure Deduction from Spectral and Reaction Data
Jin, T., Savoie, B.