2023 AIChE Annual Meeting

Session: Machine Learning for Soft and Hard Materials

Chair

Co-Chairs

Hachmann, J., University at Buffalo, SUNY
Bartel, C., University of Minnesota

Presentations

08:00 AM

(451a) Graph Neural Networks to Predict Ordering-Dependent Properties from Unrelaxed Multicomponent Crystal Structures
Peng, J., Karaguesian, J., Damewood, J., Schwalbe-Koda, D., Gomez-Bombarelli, R.

08:12 AM

(451b) Designing Molecular Coordination Environments for Selective Ion Binding Using Machine Learning
Yue, S., Nandy, A., Kulik, H.

08:24 AM

(451c) Developing 3D Convolutional Neural Networks (ZeoNet) for Predicting Adsorption in Nanoporous Zeolites
Liu, Y., Bai, P., Perez, G., Cheng, Z., Sun, A., Hoover, S., Fan, W., Maji, S.

08:36 AM

(451d) Providing a Robust Experimental Database Model for Organic Thin-Film Electronics
Liu, A. L., Venkatesh, R., Grover, M., Meredith, C., Reichmanis, E., Bonsu, J. A., Lee, M., Khasbaatar, A., Diao, Y., Volkovinsky, R.

08:48 AM

(451e) A Graph Neural Network Approach for Efficient and Accurate Macromolecular Similarity Calculation
Shi, J., Audus, D. J., Olsen, B.

09:00 AM

(451f) A Data-Driven Interpretation of the Stability of Organic Molecular Crystals
Cersonsky, R., Ceriotti, M.

09:12 AM

(451g) A Transferable Diffusion Model for Coarse-Grained Backmapping
Jones, M., Shmilovich, K., Ferguson, A.

09:24 AM

(451h) Informing Graph Convolutional Networks with Molecular Mechanics: A Case Study of Sigma Profile Prediction
Abranches, D., Maginn, E., Colón, Y.

09:36 AM

(451i) Characterizing the Multi-Scale Structure and Dynamics of Soft Gels through the Euler Characteristic
Smith, A., Del Gado, E., Zavala, V.

09:48 AM

(451j) Order Parameter-Free Classification of Complex Local Environments of Shape Particles
Lee, S. K., Tsai, S. T., Glotzer, S. C.

10:00 AM

(451k) Evaluating Robustness of Machine Learned Force Fields with Enhanced Sampling Methods
Jin, Y., Perez Lemus, G., Zubieta, P., de Pablo, J. J.