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
Shivani Kozarekar, Linda Broadbelt

04:00 PM

(420c) An Autonomous Microreactor Platform for the Optimisation of Kinetic Parameters for Fast Liquid/Liquid Reactions
Anna Katsarou, Arun Pankajakshan, Jonathan Lefebvre, Julia Hofinger, Federico Galvanin, Alexei A. Lapkin

04:15 PM

(420d) Automatic Interpretation and Control of X-Ray Diffraction Experiments
Chris Bartel, Nathan Szymanski, Yan Zeng, Mouhamad Diallo, Qingsong Tu, Haegyeom Kim, Gerbrand Ceder

04:30 PM

(420e) Active Learning for Data-Efficient Training of Machine Learning Models to Predict Adsorption in Metal-Organic Frameworks (MOFs).
Etinosa Osaro, Fernando Fajardo-Rojas, Diego Gomez Gualdron, Yamil Colón

04:45 PM

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

05:00 PM

(420g) Active Learning Enhanced Screening of CO2 Capture Materials
Anantha Sundaram, Yogesh V. Joshi, Ashish B. Mhadeshwar, Jayashree Kalyanaraman, Joseph Falkowski, Jonathan Szlachta, Rodrigo Neumann, Binquan Luan, Ricardo Luis Ohta, Felipe Lopes Oliveira, Mathias Steiner

05:15 PM

(420h) Advances Featurization and Characterization of MOF Pores for Adsorption Applications
Arun Gopalan, Kaihang Shi, Lev Sarkisov, Randall Snurr

05:30 PM

(420i) Learning Material Stability Scores from Computationally Generated Kinetic Data
Veerupaksh Singla, Qiyuan Zhao, Brett Savoie

05:45 PM

(420j) Mispr: A High-Throughput Multi-Scale Infrastructure for Automating Molecular Simulations
Nav Nidhi Rajput, Rasha Atwi, Matthew Bliss