オープン アクセスを義務付けられた論文 - Andrew D. White詳細
拒否済み: 1 件
A Directly Functionalizable Surface Platform for Protein Arrays in Undiluted Human Blood Plasma
ND Brault, AD White, AD Taylor, Q Yu, S Jiang
Analytical Chemistry 85 (3), 1447-1453, 2013
委任: US National Institutes of Health
アップロード担当の著者: S Jiang
一般公開: 37 件
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
委任: US National Science Foundation, Swiss National Science Foundation, US …
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
委任: US National Institutes of Health
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
委任: US National Science Foundation, Fundação de Amparo à Pesquisa do Estado de …
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
委任: US National Science Foundation, US Department of Energy, Swiss National …
Model agnostic generation of counterfactual explanations for molecules
GP Wellawatte, A Seshadri, AD White
Chemical science 13 (13), 3697-3705, 2022
委任: US National Science Foundation, US National Institutes of Health
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
委任: US National Science Foundation, US Department of Energy, US National …
Predicting Chemical Shifts with Graph Neural Networks
Z Yang, M Chakraborty, AD White
Chemical Science, 2021
委任: US National Science Foundation, US National Institutes of Health
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
委任: US Department of Energy
Natural language processing models that automate programming will transform chemistry research and teaching
GM Hocky, AD White
Digital discovery 1 (2), 79-83, 2022
委任: US National Institutes of Health
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
委任: US National Science Foundation
Screening nonspecific interactions of peptides without background interference
AJ Keefe, KB Caldwell, AK Nowinski, AD White, A Thakkar, S Jiang
Biomaterials 34 (8), 1871-1877, 2013
委任: US National Institutes of Health
Multiscale Kinetic Modeling Reveals an Ensemble of Cl–/H+ Exchange Pathways in ClC-ec1 Antiporter
HB Mayes, S Lee, AD White, GA Voth, JMJ Swanson
Journal of the American Chemical Society 140 (5), 1793-1804, 2018
委任: US National Science Foundation, US Department of Defense, US National …
Encoding and selecting coarse-grain mapping operators with hierarchical graphs
M Chakraborty, C Xu, AD White
The Journal of Chemical Physics 149 (13), 2018
委任: US National Science Foundation
A perspective on explanations of molecular prediction models
GP Wellawatte, HA Gandhi, A Seshadri, AD White
Journal of Chemical Theory and Computation 19 (8), 2149-2160, 2023
委任: US National Science Foundation, US National Institutes of Health
Federated learning of molecular properties with graph neural networks in a heterogeneous setting
W Zhu, J Luo, AD White
Patterns, 100521, 2022
委任: US National Institutes of Health
Deep learning for molecules and materials
AD White
Living journal of computational molecular science 3 (1), 2022
委任: US National Science Foundation, US National Institutes of Health
Real-time interactive simulation and visualization of organic molecules
HA Gandhi, S Jakymiw, R Barrett, H Mahaseth, AD White
Journal of Chemical Education 97 (11), 4189-4195, 2020
委任: US National Science Foundation
Communication: Improved ab initio molecular dynamics by minimally biasing with experimental data
AD White, C Knight, GM Hocky, GA Voth
The Journal of Chemical Physics 146 (4), 2017
委任: US National Science Foundation, US Department of Energy, US Department of …
Investigating Active Learning and Meta-Learning for Iterative Peptide Design
R Barrett, AD White
Journal of chemical information and modeling 61 (1), 95-105, 2020
委任: US National Science Foundation, US National Institutes of Health
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