A graph representation of molecular ensembles for polymer property prediction

17 May 2022

Papers citing "A graph representation of molecular ensembles for polymer property prediction"

10 / 10 papers shown

Title
Molecular topological deep learning for polymer property prediction Cong Shen Yipeng Zhang Fei Han Kelin Xia AI4CE 33 0 0 07 Oct 2024
Leveraging Chemistry Foundation Models to Facilitate Structure Focused Retrieval Augmented Generation in Multi-Agent Workflows for Catalyst and Materials Design Nathaniel H. Park Tiffany J. Callahan James L. Hedrick Tim Erdmann Sara Capponi AI4CE 33 1 0 21 Aug 2024
Interpolation and differentiation of alchemical degrees of freedom in machine learning interatomic potentials Juno Nam Rafael Gómez-Bombarelli AI4CE 32 4 0 16 Apr 2024
Representing Molecules as Random Walks Over Interpretable Grammars Michael Sun Minghao Guo Weize Yuan Veronika Thost C. Owens ... Hassan Mohiuddin Benjamin J Pedretti Zachary P Smith Jie Chen Wojciech Matusik 35 2 0 13 Mar 2024
Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction Minghao Guo Veronika Thost Samuel W Song A. Balachandran Payel Das Jie Chen Wojciech Matusik AI4CE 15 0 0 04 Sep 2023
Machine Learning Approach to Polymerization Reaction Engineering: Determining Monomers Reactivity Ratios Tung Nguyen Mona Bavarian 11 0 0 03 Jan 2023
Photonic Quantum Computing For Polymer Classification A. Stoyanova Taha Hammadia Arno Ricou Bogdan Penkovsky 17 1 0 22 Nov 2022
polyBERT: A chemical language model to enable fully machine-driven ultrafast polymer informatics Christopher Kuenneth R. Ramprasad 26 100 0 29 Sep 2022
TransPolymer: a Transformer-based language model for polymer property predictions Changwen Xu Yuyang Wang A. Farimani 19 84 0 03 Sep 2022
Machine learning on DNA-encoded libraries: A new paradigm for hit-finding Kevin McCloskey E. Sigel S. Kearnes L. Xue Xia Tian ... C. Hupp Anthony D. Keefe Christopher J. Mulhern Ying Zhang Patrick F. Riley 46 103 0 31 Jan 2020