| 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 | 127 | 2023 |
| Bayesian optimization of catalysts with in-context learning MC Ramos, SS Michtavy, MD Porosoff, AD White arXiv preprint arXiv:2304.05341, 2023 | 38 | 2023 |
| Molecular dynamics simulations of PAMAM and PPI dendrimers using the GROMOS-Compatible 2016H66 Force Field MC Ramos, VAC Horta, BAC Horta Journal of chemical information and modeling 59 (4), 1444-1457, 2019 | 28 | 2019 |
| A review of large language models and autonomous agents in chemistry MC Ramos, CJ Collison, AD White Chemical Science, 2025 | 24 | 2025 |
| pyPolyBuilder: automated preparation of molecular topologies and initial configurations for molecular dynamics simulations of arbitrary supramolecules MC Ramos, PK Quoika, VAC Horta, DM Dias, EG Costa, JLM do Amaral, ... Journal of Chemical Information and Modeling 61 (4), 1539-1544, 2021 | 14 | 2021 |
| Bioactive sucralfate-based microneedles promote wound healing through reprogramming macrophages and protecting endogenous growth factors Z Le, MC Ramos, Y Shou, RR Li, HS Cheng, CJM Jang, L Liu, C Xue, X Li, ... Biomaterials 311, 122700, 2024 | 12 | 2024 |
| Drug-loading capacity of PAMAM dendrimers encapsulating quercetin molecules: a molecular dynamics study with the 2016H66 force field MC Ramos, BAC Horta Journal of Chemical Information and Modeling 61 (2), 987-1000, 2021 | 6 | 2021 |
| Predicting small molecules solubility on endpoint devices using deep ensemble neural networks MC Ramos, AD White Digital Discovery 3 (4), 786-795, 2024 | | 2024 |
Andrew D. WhiteFutureHouse, University of RochesterVerifisert e-postadresse på rochester.edu