2023 AIChE Annual Meeting

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

Chair

Co-Chair

Camille Bilodeau, University of Virginia

Presentations

08:00 AM

(361a) Efficient Data-Driven Discovery of Novel Innate Immunomodulators Using Machine Learning-Guided High Throughput Screening
Yifeng Tang, Jeremiah Kim, Carman Ka Man Ip, Azadeh Bahmani, Qing Chen, Matthew Rosenberger, Aaron Esser-Kahn, Andrew Ferguson

08:15 AM

(361b) Automated, Hybrid Model-Driven pH Adjustment of Viscous Liquid Formulations
Aniket Chitre, Jayce Cheng, Kedar Hippalgaonkar, Alexei A. Lapkin

08:30 AM

(361c) Autonomous Construction of Nanomaterial Phase Maps Using High-Throughput X-Ray Scattering
Kiran Vaddi, Karen Li, Lilo Pozzo, Sage Scheiwiller

08:45 AM

(361d) Pareto Optimization to Accelerate Multi-Property Virtual Screening
Jenna Fromer, David Graff, Connor Coley

09:00 AM

(361e) Quantumpioneer: Self-Evolving Machine for High-Throughput Automated Potential Energy Surface Exploration and Closed-Loop Chemical Reactivity Discovery
Hao-Wei Pang, Haoyang Wu, Xiaorui Dong, Jackson W. Burns, Kevin Spiekermann, Angiras Menon, Jonathan Zheng, Sayandeep Biswas, Shih-Cheng Li, William Green

09:15 AM

(361f) Design of Peptide-Based Drugs for Treating Clostridioides Difficile Infection
Sudeep Sarma, Carly Catella, Nathan Crook, Scott Magness, Deniz Durmusoglu, Stefano Menegatti, Carol Hall

09:30 AM

(361g) From Platform to Knowledge Graph: Distributed Self-Driving Laboratories
Jiaru Bai, Sebastian Mosbach, Connor Taylor, Dogancan Karan, Kok Foong Lee, Simon Rihm, Alexei A. Lapkin, Markus Kraft, Jethro Akroyd

09:45 AM

(361h) Discovering Novel Materials Using Combinatorial Chemistry-Based Reinforcement Learning
Haeyeon Choi, Jonggeol Na, Hyunseung Kim, Dongju Kang, Won Bo Lee

10:00 AM

(361i) Integrated Computational and Experimental Design of Selective Lanthanide Binding Peptides
Yiming Wang, Ravi Radhakrishnan, Kathleen J. Stebe, E. James Petersson, Ivan J. Dmochowski, Jason Marmorstein

10:15 AM

(361j) Integrating Automation and Machine Learning for Accelerated Closed-Loop Molecular Discovery
Richard B. Canty, Matthew A. McDonald, Brent A. Koscher, Klavs F. Jensen