2020 Virtual AIChE Annual Meeting

Session: Software Engineering in and for the Molecular Sciences

Chair

Eric Jankowski, Boise State University

Co-Chair

Utkarsh Kapoor, Oklahoma State University

Presentations

08:00 AM

(657a) Deep Learning of Low-Dimensional Latent Space Molecular Simulators
Andrew Ferguson, Hythem Sidky, Wei Chen

08:15 AM

(657b) Mosdef Cassandra: A Python Interface Providing Complete Integration between the Cassandra Monte Carlo Software and Mosdef Tools
Ryan S. DeFever, Edward Maginn

08:30 AM

(657c) Automatic Generation of Ionic Liquid Libraries for High Throughput Screening
Jindal K. Shah, Zachary Gassaway

08:45 AM

(657d) Gixstapose: Interactive and Reproducible Scattering Analysis of Simulation Snapshots
Jenny Fothergill, Chris Jones, Eric Jankowski

09:00 AM

(657e) Automated Calculation of Coarse-Grained Potentials Using the Iterative Boltzmann Inversion (IBI) Method
Frederick Phelan, Lilian C. Johnson

09:30 AM

(657g) Designing Stable Semiconductor Nanowires Via a Generic Materials Optimization Toolkit
Xiangyu Yin, Christopher L. Hanselman, Chrysanthos Gounaris

09:45 AM

(657h) Extending the Reach of Particle-Based Simulations with Machine-Learned Models
Rebecca Lindsey, Laurence E. Fried, Nir Goldman, Sorin Bastea

10:00 AM

(657i) Physically-Motivated Requirements of Machine Learning Potentials
Jared Stimac, Jeremy Mason

10:15 AM

(657j) Many-Body Machine Learning Force Fields for Explicit Solvent Modeling
Alex M. Maldonado, John Keith

10:30 AM

(657k) Quantum Computation for Simulating Vibrational Properties of Molecules
Nicolas P. D. Sawaya