2025 AIChE Annual Meeting

Session: AI, ML, and Data Science for Molecules and Materials

Chair

Johannes Hachmann, University at Buffalo, SUNY

Presentations

03:30 PM

(448a) Enhancing Data Interoperability in Quantum Chemistry with Ontologies and Natural Language Interfaces
Markus Kraft, Lan Lan, Haoyang Wu, Jackson Burns, William Green, Xinhong Sandra Deng, Feroz Farazi, Simon Rihm, Sebastian Mosbach, Jethro Akroyd

03:50 PM

(448b) Extraction of Chemical Synthesis Information from Scientific Literature Using the World Avatar
Simon Rihm, Fabio Saluz, Aleksandar Kondinski, Jiaru Bai, Sebastian Mosbach, Jethro Akroyd, Markus Kraft

04:10 PM

(448c) Accfg: Accurate Functional Group Extraction and Molecular Structure Comparison
Xuan Liu, Sarathkrishna Swaminathan, Dmitry Zubarev, Brandi Ransom, Nathaniel Park, Kristin Schmidt, Huimin Zhao

04:30 PM

(448e) Generalized Molecular Property Imputation Using a Flexible Transformer Architecture
Andrew Schofield, Tianfan Jin, Ericka Miller, Brett Savoie

04:50 PM

(448f) Transfer Learning-Based Deep Surrogate Models for Multi-Fidelity Bayesian Optimization
Jaewook Lee, Ethan Errington, Miao Guo

05:10 PM

(21e) Fine-Tuning Strategies for Machine Learning Force Fields in Industrial Heterogeneous Catalysis
Aayush Singh, Arman Zaribafiyan