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1
Intro
2
Acknowledgements
3
Introduction: Generating Free Energy Surfaces
4
Motivation: Generating Free Energy Surfaces
5
Motivation: Calculating Observables
6
Machine Learning for Molecular Dynamics
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Machine leaming electron densities
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Machine learning for DFT.. for molecules!
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Training using nuclear coordinates vs. densities
10
Sampling strategy for training geometries
11
Machine learning for DFT malonaldehyde
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Overlap of test and training data
13
Machine leaming for DFT+
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A-learning for coupled cluster (via DFT)
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A-learning for coupled cluster optimizations
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Molecular dynamics with coupled cluster energies?
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MD using combined models
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Machine leaming for molecular systems
Description:
Explore a conference talk on using machine learning to predict molecular electron densities and energies for quantum mechanics applications. Delve into Leslie Vogt-Maranto's presentation at IPAM's Monte Carlo and Machine Learning Approaches in Quantum Mechanics Workshop, covering topics such as Kohn-Sham density functional theory, mapping nuclear potential to electron density, and leveraging delta-learning for ab initio energy calculations. Discover how these machine learning models can generate molecular dynamics trajectories, sample strained geometries, and capture conformer changes with sufficient accuracy. Gain insights into the potential of combining machine learning with quantum mechanics for more efficient and accurate molecular simulations.

Molecular Electron Densities via Machine Learning - IPAM at UCLA

Institute for Pure & Applied Mathematics (IPAM)
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