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Simon Axelrod
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GEOM, energy-annotated molecular conformations for property prediction and molecular generation
S Axelrod, R Gomez-Bombarelli
Scientific Data 9 (1), 185, 2022
2062022
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
582021
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
532022
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
482022
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), 2020
462020
Excited state non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential
S Axelrod, E Shakhnovich, R Gómez-Bombarelli
Nature communications 13 (1), 3440, 2022
432022
Neural scaling of deep chemical models
NC Frey, R Soklaski, S Axelrod, S Samsi, R Gomez-Bombarelli, CW Coley, ...
Nature Machine Intelligence 5 (11), 1297-1305, 2023
422023
Molecular machine learning with conformer ensembles
S Axelrod, R Gomez-Bombarelli
Machine Learning: Science and Technology 4 (3), 035025, 2023
422023
Differentiable molecular simulations for control and learning
W Wang, S Axelrod, R Gómez-Bombarelli
arXiv preprint arXiv:2003.00868, 2020
422020
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
312021
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
222017
Thermal half-lives of azobenzene derivatives: Virtual screening based on intersystem crossing using a machine learning potential
S Axelrod, E Shakhnovich, R Gómez-Bombarelli
ACS Central Science 9 (2), 166-176, 2023
202023
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), 2018
182018
Learned force fields are ready for ground state catalyst discovery
M Schaarschmidt, M Riviere, AM Ganose, JS Spencer, AL Gaunt, ...
arXiv preprint arXiv:2209.12466, 2022
122022
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), 2019
122019
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
112017
Natural Quantum Monte Carlo Computation of Excited States
D Pfau, S Axelrod, H Sutterud, I von Glehn, JS Spencer
arXiv preprint arXiv:2308.16848, 2023
62023
Energy-aware neural architecture selection and hyperparameter optimization
NC Frey, D Zhao, S Axelrod, M Jones, D Bestor, V Gadepally, ...
2022 IEEE International Parallel and Distributed Processing Symposium …, 2022
52022
Mapping the space of photoswitchable ligands and photodruggable proteins with computational modeling
S Axelrod, E Shakhnovich, R Gómez-Bombarelli
Journal of Chemical Information and Modeling 63 (18), 5794-5802, 2023
2023
Differentiable Molecular Simulations
W Wang, S Axelrod, R Gomez-Bombarelli
APS March Meeting Abstracts 2021, B22. 012, 2021
2021
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Articles 1–20