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08/31/2023
Natural Quantum Monte Carlo Computation of Excited States
We present a variational Monte Carlo algorithm for estimating the lowest...
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09/26/2022
Learned Force Fields Are Ready For Ground State Catalyst Discovery
We present evidence that learned density functional theory (“DFT”) force...
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07/23/2022
Thermal half-lives of azobenzene derivatives: virtual screening based on intersystem crossing using a machine learning potential
Molecular photoswitches are the foundation of light-activated drugs. A k...
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08/10/2021
Excited state, non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential
Light-induced chemical processes are ubiquitous in nature and have wides...
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12/15/2020
Molecular machine learning with conformer ensembles
Virtual screening can accelerate drug discovery by identifying top candi...
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06/09/2020
GEOM: Energy-annotated molecular conformations for property prediction and molecular generation
Machine learning outperforms traditional approaches in many molecular de...
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02/27/2020