Multitask machine learning collective variable for 5D models and alanine dipeptide (doi:10.7910/DVN/XLD7VD)

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Multitask machine learning collective variable for 5D models and alanine dipeptide

doi:10.7910/DVN/XLD7VD

Harvard Dataverse

2021-12-30

1

Sun, Lixin, 2021, "Multitask machine learning collective variable for 5D models and alanine dipeptide", https://doi.org/10.7910/DVN/XLD7VD, Harvard Dataverse, V1

Multitask machine learning collective variable for 5D models and alanine dipeptide

Datasets, simulation and training scripts

doi:10.7910/DVN/XLD7VD

Sun, Lixin (Harvard University)

Harvard Dataverse

Sun, Lixin

Sun, Lixin

2021-02-06

https://doi.org/10.7910/DVN/XLD7VD

Physics, Physics

Simulation scripts, training scripts, and training/test sets for 5D Mueller-Brown and three-hole model published in the paper.

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0.0-0.0.json

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2DHistogram.py

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3.1-0.0.json

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3.9-0.8.json

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4.7-0.0.json

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autoencoder.yaml

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autoencoder.yaml

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autoencoder.yaml

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basin0.json

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basin1.json

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basin2.json

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basin3.json

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Cax_C7_120K.npz

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Cax_C7_50K.npz

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check.sh

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data.npz

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data.npz

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dist.yaml

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dist.yaml

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dist.yaml

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Histogram.py

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init_config.dat

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init_config.dat

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loop.sh

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md.dat

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mploop.py

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multitask.yaml

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multitask.yaml

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multitask.yaml

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new_plot.py

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oneway.json

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oneway.json

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pe.yaml

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pe.yaml

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preprocess.py

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produce.py

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rawhist.py

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Readme.md

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read.py

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read.py

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reweight.py

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round1.npz

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run.py

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saved_model.pb

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scatter.py

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test.npz

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train.npz

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