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Thomas E. Markland

Accurate and efficient structure elucidation from routine one-dimensional NMR spectra using multitask machine learning

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Aug 15, 2024
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Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning

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Jun 18, 2024
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TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations

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Feb 27, 2024
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OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

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Oct 04, 2023
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SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials

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Sep 21, 2022
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NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics

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Jan 20, 2022
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