| 14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon KM Jablonka, Q Ai, A Al-Feghali, S Badhwar, JD Bocarsly, AM Bran, ... Digital Discovery 2 (5), 1233-1250, 2023 | 39 | 2023 |
| Predicting adhesive free energies of polymer–surface interactions with machine learning J Shi, MJ Quevillon, PH Amorim Valença, JK Whitmer ACS Applied Materials & Interfaces 14 (32), 37161-37169, 2022 | 19 | 2022 |
| Novel elastic response in twist-bend nematic models J Shi, H Sidky, JK Whitmer Soft Matter 15 (41), 8219-8226, 2019 | 13 | 2019 |
| Automated determination of n-cyanobiphenyl and n-cyanobiphenyl binary mixtures elastic constants in the nematic phase from molecular simulation J Shi, H Sidky, JK Whitmer Molecular Systems Design & Engineering 5 (6), 1131-1136, 2020 | 8 | 2020 |
| Transfer Learning Facilitates the Prediction of Polymer–Surface Adhesion Strength J Shi, F Albreiki, YJ Colón, S Srivastava, JK Whitmer Journal of Chemical Theory and Computation 19 (14), 4631-4640, 2023 | 7 | 2023 |
| Free-Energy Landscape and Isomerization Rates of Au4 Clusters at Finite Temperatures J Shi, S Huang, F Gygi, JK Whitmer The Journal of Physical Chemistry A 126 (21), 3392-3400, 2022 | 4 | 2022 |
| Quantifying Pairwise Similarity for Complex Polymers J Shi, NJ Rebello, D Walsh, W Zou, ME Deagen, BS Leao, DJ Audus, ... Macromolecules 56 (18), 7344-7357, 2023 | 2 | 2023 |
| Extracting Structured Data from Organic Synthesis Procedures Using a Fine-Tuned Large Language Model Q Ai, F Meng, J Shi, B Pelkie, CW Coley | | 2024 |
| Connecting polymer network mechanical properties with molecular-level behavior through data science Y Zheng, J Shi, B Olsen Bulletin of the American Physical Society, 2024 | | 2024 |
| Quantifying Similarity between Polymer Ensembles D Audus, J Shi, D Walsh, W Zou, N Rebello, M Deagen, K Fransen, X Gao, ... Bulletin of the American Physical Society, 2024 | | 2024 |
| Calculating Pairwise Similarity of Polymer Ensembles via Earth Mover’s Distance J Shi, D Walsh, W Zou, NJ Rebello, ME Deagen, KA Fransen, X Gao, ... ACS Polymers Au, 2024 | | 2024 |
| A Graph Neural Network Approach for Efficient and Accurate Macromolecular Similarity Calculation J Shi, DJ Audus, B Olsen 2023 AIChE Annual Meeting, 2023 | | 2023 |
| Calculating Pairwise Similarity of Polymer Ensembles via Earth Mover’s Distance J Shi, D Walsh, W Zou, N Rebello, M Deagen, K Fransen, X Gao, B Olsen, ... | | 2023 |
| 14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon A Imran, M Schwarting, KM Jablonka, Q Ai, A Al-Feghali, S Badhwar, ... RSC, 2023 | | 2023 |
| Quantifying Pairwise Chemical Similarity of Polymers J Shi, N Rebello, D Walsh, W Zou, M Deagen, D Audus, B Olsen APS March Meeting Abstracts 2023, T03. 007, 2023 | | 2023 |
| Pairwise Similarity of Polymer Ensembles J Shi, D Walsh, D Audus, B Olsen APS March Meeting Abstracts 2023, G00. 175, 2023 | | 2023 |
| Using Transfer Learning to Leverage Prior Knowledge in the Prediction of Adhesive Free Energies between Polymers and Surfaces J Shi, Y Colón, J Whitmer APS March Meeting Abstracts 2022, T16. 006, 2022 | | 2022 |
| Computing Free Energy Landscapes for Materials Design J Shi University of Notre Dame, 2022 | | 2022 |
| Free energy landscapes and transition rates of dynamic properties of Au4 neutral and charged clusters at finite temperature J Shi, F Gygi, J Whitmer APS March Meeting Abstracts 2021, Y26. 011, 2021 | | 2021 |
| Phase behavior and elastic response of liquid crystal mixtures in atomistic models J Shi, H Sidky, J Whitmer Bulletin of the American Physical Society 65, 2020 | | 2020 |
Jonathan K. WhitmerAssociate Professor of Chemical and Biomolecular Engineering, University of Notre DameVerified email at nd.edu
