2020 Virtual AIChE Annual Meeting

Session: Software Engineering in and for the Molecular Sciences

Chair

Jankowski, E., Boise State University

Co-Chair

Kapoor, U., Oklahoma State University

Presentations

08:00 AM

(657a) Deep Learning of Low-Dimensional Latent Space Molecular Simulators
Ferguson, A., Sidky, H., Chen, W.

08:15 AM

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

08:30 AM

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

08:45 AM

(657d) Gixstapose: Interactive and Reproducible Scattering Analysis of Simulation Snapshots
Fothergill, J., Jones, C., Jankowski, E.

09:00 AM

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

09:30 AM

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

09:45 AM

(657h) Extending the Reach of Particle-Based Simulations with Machine-Learned Models
Lindsey, R., Fried, L. E., Goldman, N., Bastea, S.

10:00 AM

(657i) Physically-Motivated Requirements of Machine Learning Potentials
Stimac, J., Mason, J.

10:15 AM

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

10:30 AM

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