2023 AIChE Annual Meeting

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

Chair

Co-Chair

Bilodeau, C., University of Virginia

Presentations

08:00 AM

(361a) Efficient Data-Driven Discovery of Novel Innate Immunomodulators Using Machine Learning-Guided High Throughput Screening
Tang, Y., Kim, J., Ka Man Ip, C., Bahmani, A., Chen, Q., Rosenberger, M., Esser-Kahn, A., Ferguson, A.

08:15 AM

(361b) Automated, Hybrid Model-Driven pH Adjustment of Viscous Liquid Formulations
Chitre, A., Cheng, J., Hippalgaonkar, K., Lapkin, A. A.

08:30 AM

(361c) Autonomous Construction of Nanomaterial Phase Maps Using High-Throughput X-Ray Scattering
Vaddi, K., Li, K., Pozzo, L., Scheiwiller, S.

08:45 AM

(361d) Pareto Optimization to Accelerate Multi-Property Virtual Screening
Fromer, J., Graff, D., Coley, C.

09:00 AM

(361e) Quantumpioneer: Self-Evolving Machine for High-Throughput Automated Potential Energy Surface Exploration and Closed-Loop Chemical Reactivity Discovery
Pang, H. W., Wu, H., Dong, X., Burns, J. W., Spiekermann, K., Menon, A., Zheng, J., Biswas, S., Li, S. C., Green, W.

09:15 AM

(361f) Design of Peptide-Based Drugs for Treating Clostridioides Difficile Infection
Sarma, S., Catella, C., Crook, N., Magness, S., Durmusoglu, D., Menegatti, S., Hall, C.

09:30 AM

(361g) From Platform to Knowledge Graph: Distributed Self-Driving Laboratories
Bai, J., Mosbach, S., Taylor, C., Karan, D., Lee, K. F., Rihm, S., Lapkin, A. A., Kraft, M., Akroyd, J.

09:45 AM

(361h) Discovering Novel Materials Using Combinatorial Chemistry-Based Reinforcement Learning
Choi, H., Na, J., Kim, H., Kang, D., Lee, W. B.

10:00 AM

(361i) Integrated Computational and Experimental Design of Selective Lanthanide Binding Peptides
Wang, Y., Radhakrishnan, R., Stebe, K. J., Petersson, E. J., Dmochowski, I. J., Marmorstein, J.

10:15 AM

(361j) Integrating Automation and Machine Learning for Accelerated Closed-Loop Molecular Discovery
Canty, R. B., McDonald, M. A., Koscher, B. A., Jensen, K. F.