Följ
Simon Axelrod
Simon Axelrod
Verifierad e-postadress på g.harvard.edu
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GEOM, energy-annotated molecular conformations for property prediction and molecular generation
S Axelrod, R Gomez-Bombarelli
Scientific Data 9 (1), 1-14, 2022
292022
Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks
J Ruza, W Wang, D Schwalbe-Koda, S Axelrod, WH Harris, ...
The Journal of chemical physics 153 (16), 164501, 2020
222020
Differentiable molecular simulations for control and learning
W Wang, S Axelrod, R Gómez-Bombarelli
arXiv preprint arXiv:2003.00868, 2020
222020
Hyperbolic metamaterial nanoresonators make poor single-photon sources
S Axelrod, MK Dezfouli, HMK Wong, AS Helmy, S Hughes
Physical Review B 95 (15), 155424, 2017
212017
Molecular machine learning with conformer ensembles
S Axelrod, R Gomez-Bombarelli
arXiv preprint arXiv:2012.08452, 2020
192020
Active learning accelerates ab initio molecular dynamics on reactive energy surfaces
SJ Ang, W Wang, D Schwalbe-Koda, S Axelrod, R Gómez-Bombarelli
Chem 7 (3), 738-751, 2021
182021
An efficient approach to the quantum dynamics and rates of processes induced by natural incoherent light
S Axelrod, P Brumer
The Journal of chemical physics 149 (11), 114104, 2018
132018
Theory of hyperbolic stratified nanostructures for surface-enhanced Raman scattering
HMK Wong, MK Dezfouli, S Axelrod, S Hughes, AS Helmy
Physical Review B 96 (20), 205112, 2017
92017
Multiple time scale open systems: Reaction rates and quantum coherence in model retinal photoisomerization under incoherent excitation
S Axelrod, P Brumer
The Journal of chemical physics 151 (1), 014104, 2019
72019
Bottlebrush polymers with flexible enantiomeric side chains display differential biological properties
HVT Nguyen, Y Jiang, S Mohapatra, W Wang, JC Barnes, NJ Oldenhuis, ...
Nature Chemistry 14 (1), 85-93, 2022
62022
Synthetic Glycomacromolecules of Defined Valency, Absolute Configuration, and Topology Distinguish between Human Lectins
M Hartweg, Y Jiang, G Yilmaz, CM Jarvis, HVT Nguyen, GA Primo, ...
JACS Au 1 (10), 1621-1630, 2021
52021
Excited state, non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential
S Axelrod, E Shakhnovich, R Gómez-Bombarelli
arXiv preprint arXiv:2108.04879, 2021
32021
Learning matter: Materials design with machine learning and atomistic simulations
S Axelrod, D Schwalbe-Koda, S Mohapatra, J Damewood, KP Greenman, ...
Accounts of Materials Research 3 (3), 343-357, 2022
22022
Neural Scaling of Deep Chemical Models
N Frey, R Soklaski, S Axelrod, S Samsi, R Gomez-Bombarelli, C Coley, ...
2022
Quasinormal mode approach to modelling light-matter interactions in plasmonic-dielectric cavity systems
MK Dezfouli, S Axelrod, HMK Wang, A Helmy, R Gordon, S Hughes
Active Photonic Materials VIII 9920, 49-53, 2016
2016
Differentiable Molecular Simulations for Learning and Control
W Wang, S Axelrod, R Gómez-Bombarelli
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Artiklar 1–16