Publications by authors named "Simon Axelrod"

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Accurate computation of quantum excited states with neural networks.
David Pfau, Simon Axelrod, Halvard Sutterud, Ingrid von Glehn, James S Spencer

Science· August 2024

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Mapping the Space of Photoswitchable Ligands and Photodruggable Proteins with Computational Modeling.
Simon Axelrod, Eugene Shakhnovich, Rafael Gómez-Bombarelli

J Chem Inf Model· September 2023

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Thermal Half-Lives of Azobenzene Derivatives: Virtual Screening Based on Intersystem Crossing Using a Machine Learning Potential.
Simon Axelrod, Eugene Shakhnovich, Rafael Gómez-Bombarelli

ACS Cent Sci· February 2023

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Excited state non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential.
Simon Axelrod, Eugene Shakhnovich, Rafael Gómez-Bombarelli

Nat Commun· June 2022

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GEOM, energy-annotated molecular conformations for property prediction and molecular generation.
Simon Axelrod, Rafael Gómez-Bombarelli

Sci Data· April 2022

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Bottlebrush polymers with flexible enantiomeric side chains display differential biological properties.
Hung V-T Nguyen, Yivan Jiang, Somesh Mohapatra, Wencong Wang, Jonathan C Barnes, Simon Axelrod

Nat Chem· January 2022

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Synthetic Glycomacromolecules of Defined Valency, Absolute Configuration, and Topology Distinguish between Human Lectins.
Manuel Hartweg, Yivan Jiang, Gokhan Yilmaz, Cassie M Jarvis, Hung V-T Nguyen, Simon Axelrod

JACS Au· October 2021

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Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks.
Jurgis Ruza, Wujie Wang, Daniel Schwalbe-Koda, Simon Axelrod, William H Harris

J Chem Phys· October 2020

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Multiple time scale open systems: Reaction rates and quantum coherence in model retinal photoisomerization under incoherent excitation.
Simon Axelrod, Paul Brumer

J Chem Phys· July 2019

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An efficient approach to the quantum dynamics and rates of processes induced by natural incoherent light.
Simon Axelrod, Paul Brumer

J Chem Phys· September 2018

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