Παρακολούθηση
Andrew D. White
Andrew D. White
FutureHouse, University of Rochester
Η διεύθυνση ηλεκτρονικού ταχυδρομείου έχει επαληθευτεί στον τομέα rochester.edu - Αρχική σελίδα
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Παρατίθεται από
Παρατίθεται από
Έτος
Promoting transparency and reproducibility in enhanced molecular simulations
Nature methods 16 (8), 670-673, 2019
8122019
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
411*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
3192012
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
2912009
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
2512010
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
1502022
Decoding nonspecific interactions from nature
AD White, AK Nowinski, W Huang, AJ Keefe, F Sun, S Jiang
Chemical Science 3 (12), 3488-3494, 2012
1322012
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
1212023
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
1212014
Model agnostic generation of counterfactual explanations for molecules
GP Wellawatte, A Seshadri, AD White
Chemical science 13 (13), 3697-3705, 2022
1172022
Biologically inspired stealth peptide-capped gold nanoparticles
AK Nowinski, AD White, AJ Keefe, S Jiang
Langmuir 30 (7), 1864-1870, 2014
1032014
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
902011
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
692017
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
652023
The future of chemistry is language
AD White
Nature Reviews Chemistry 7 (7), 457-458, 2023
642023
Predicting Chemical Shifts with Graph Neural Networks
Z Yang, M Chakraborty, AD White
Chemical Science, 2021
642021
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
632015
Natural language processing models that automate programming will transform chemistry research and teaching
GM Hocky, AD White
Digital discovery 1 (2), 79-83, 2022
582022
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
552020
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