| Promoting transparency and reproducibility in enhanced molecular simulations Nature methods 16 (8), 670-673, 2019 | 812 | 2019 |
| ChemCrow: Augmenting large-language models with chemistry tools AM Bran, S Cox, O Schilter, C Baldassari, AD White, P Schwaller arXiv preprint arXiv:2304.05376, 2023 | 410* | 2023 |
| Sequence, structure, and function of peptide self-assembled monolayers AK Nowinski, F Sun, AD White, AJ Keefe, S Jiang Journal of the American Chemical Society 134 (13), 6000-6005, 2012 | 318 | 2012 |
| Functionalizable and ultra stable nanoparticles coated with zwitterionic poly (carboxybetaine) in undiluted blood serum W Yang, L Zhang, S Wang, AD White, S Jiang Biomaterials 30 (29), 5617-5621, 2009 | 290 | 2009 |
| Difference in hydration between carboxybetaine and sulfobetaine Q Shao, Y He, AD White, S Jiang The Journal of Physical Chemistry B 114 (49), 16625-16631, 2010 | 251 | 2010 |
| SELFIES and the future of molecular string representations M Krenn, Q Ai, S Barthel, N Carson, A Frei, NC Frey, P Friederich, ... Patterns 3 (10), 2022 | 150 | 2022 |
| Decoding nonspecific interactions from nature AD White, AK Nowinski, W Huang, AJ Keefe, F Sun, S Jiang Chemical Science 3 (12), 3488-3494, 2012 | 132 | 2012 |
| 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 | 121 | 2023 |
| Efficient and minimal method to bias molecular simulations with experimental data AD White, GA Voth Journal of chemical theory and computation 10 (8), 3023-3030, 2014 | 121 | 2014 |
| Model agnostic generation of counterfactual explanations for molecules GP Wellawatte, A Seshadri, AD White Chemical science 13 (13), 3697-3705, 2022 | 117 | 2022 |
| Biologically inspired stealth peptide-capped gold nanoparticles AK Nowinski, AD White, AJ Keefe, S Jiang Langmuir 30 (7), 1864-1870, 2014 | 103 | 2014 |
| Assessment of chemistry knowledge in large language models that generate code AD White, GM Hocky, HA Gandhi, M Ansari, S Cox, GP Wellawatte, ... Digital Discovery 2 (2), 368-376, 2023 | 92* | 2023 |
| Local and bulk hydration of zwitterionic glycine and its analogues through molecular simulations A White, S Jiang The Journal of Physical Chemistry B 115 (4), 660-667, 2011 | 90 | 2011 |
| Can parked cars and carbon taxes create a profit? The economics of vehicle-to-grid energy storage for peak reduction GM Freeman, TE Drennen, AD White Energy Policy 106, 183-190, 2017 | 69 | 2017 |
| Paperqa: Retrieval-augmented generative agent for scientific research J Lála, O O'Donoghue, A Shtedritski, S Cox, SG Rodriques, AD White arXiv preprint arXiv:2312.07559, 2023 | 64 | 2023 |
| The future of chemistry is language AD White Nature Reviews Chemistry 7 (7), 457-458, 2023 | 64 | 2023 |
| Predicting Chemical Shifts with Graph Neural Networks Z Yang, M Chakraborty, AD White Chemical Science, 2021 | 64 | 2021 |
| Designing free energy surfaces that match experimental data with metadynamics AD White, JF Dama, GA Voth Journal of Chemical Theory and Computation 11 (6), 2451-2460, 2015 | 63 | 2015 |
| Natural language processing models that automate programming will transform chemistry research and teaching GM Hocky, AD White Digital discovery 1 (2), 79-83, 2022 | 58 | 2022 |
| Graph neural network based coarse-grained mapping prediction Z Li, GP Wellawatte, M Chakraborty, HA Gandhi, C Xu, AD White Chemical science 11 (35), 9524-9531, 2020 | 55 | 2020 |
Shaoyi JiangCornell確認したメール アドレス: cornell.edu