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Combining Molecular Dynamics and Machine Learning to Predict Self-Solvation Free Energies and Limiting Activity Coefficients.
Julia Gebhardt
Matthias Kiesel
Sereina Riniker
Niels Hansen
Published in:
J. Chem. Inf. Model. (2020)
Keyphrases
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molecular dynamics
machine learning
high performance computing
molecular dynamics simulations
learning algorithm
scientific data
markov random field
data mining
graph cuts
energy function
machine learning methods
active learning
protein folding
fluid flow
human activities
data analysis
computer vision
database