2023 AIChE Annual Meeting

Session: Automated Molecular and Materials Discovery: Integrating Machine Learning, Simulation, and Experiment II

Chair

Co-Chair

Presentations

03:30 PM

(420a) Predicting Phase-Specific Polymerization Thermodynamics for Circular Polymer Design Using Machine Learning
Kozarekar, S., Broadbelt, L.

04:00 PM

(420c) An Autonomous Microreactor Platform for the Optimisation of Kinetic Parameters for Fast Liquid/Liquid Reactions
Katsarou, A., Pankajakshan, A., Lefebvre, J., Hofinger, J., Galvanin, F., Lapkin, A. A.

04:15 PM

(420d) Automatic Interpretation and Control of X-Ray Diffraction Experiments
Bartel, C., Szymanski, N., Zeng, Y., Diallo, M., Tu, Q., Kim, H., Ceder, G.

04:30 PM

(420e) Active Learning for Data-Efficient Training of Machine Learning Models to Predict Adsorption in Metal-Organic Frameworks (MOFs).
Osaro, E., Fajardo-Rojas, F., Gomez Gualdron, D., Colón, Y.

04:45 PM

(420f) Molecular Weight Distribution Modulation and Mechanical Property Prediction of Linear Polymers: Combining Molecule Simulation and Machine Learning
Fang, Y., Gao, H.

05:00 PM

(420g) Active Learning Enhanced Screening of CO2 Capture Materials
Sundaram, A., Joshi, Y. V., Mhadeshwar, A. B., Kalyanaraman, J., Falkowski, J., Szlachta, J., Neumann, R., Luan, B., Ohta, R. L., Oliveira, F. L., Steiner, M.

05:15 PM

(420h) Advances Featurization and Characterization of MOF Pores for Adsorption Applications
Gopalan, A., Shi, K., Sarkisov, L., Snurr, R.

05:30 PM

(420i) Learning Material Stability Scores from Computationally Generated Kinetic Data
Singla, V., Zhao, Q., Savoie, B.

05:45 PM

(420j) Mispr: A High-Throughput Multi-Scale Infrastructure for Automating Molecular Simulations
Rajput, N. N., Atwi, R., Bliss, M.