Multitask machine learning of collective variables for enhanced sampling of rare events

This dataverse contains the source codes, simulation scripts and raw data published in the paper arXiv:2012.03909

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Multitask machine learning collective variable for 5D models and alanine dipeptide Dec 30, 2021 Sun, Lixin, 2021, "Multitask machine learning collective variable for 5D models and alanine dipeptide", https://doi.org/10.7910/DVN/XLD7VD, Harvard Dataverse, V1 Simulation scripts, training scripts, and training/test sets for 5D Mueller-Brown and three-hole model published in the paper.
0.0-0.0.json Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 503 B - MD5: c2cc93d8cbe83627ac41887ea9181327 NDsimulatorpython python source code of NDSimulator
0.0-1.6.json Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 500 B - MD5: 26b85a60a669fbb9abefa56ef1d51cce NDsimulatorpython python source code of NDSimulator
0.0-3.1.json Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 500 B - MD5: 3f4d2e51b8c533605040fe93149c5f20 NDsimulatorpython python source code of NDSimulator
0.0-4.7.json Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 502 B - MD5: f3c9ec193050e307c789bd6a5fbbcdb9 NDsimulatorpython python source code of NDSimulator
0.8-0.8.json Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 537 B - MD5: c7748bc62cde5e1f5c585616e4be6303 NDsimulatorpython python source code of NDSimulator
0.8-2.4.json Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 538 B - MD5: eecfbdaa84b03704c4a7e7db84cb80df NDsimulatorpython python source code of NDSimulator
0.8-3.9.json Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 539 B - MD5: c8d09fa22cbb4aef7e2dd1c471f00ebc NDsimulatorpython python source code of NDSimulator
0.8-5.5.json Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 538 B - MD5: 6e2b20b35d545b97e9e2747b0181ea5c NDsimulatorpython python source code of NDSimulator
1.6-0.0.json Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 500 B - MD5: 6972f6be93b39e8b21494926076d9e32 NDsimulatorpython python source code of NDSimulator

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

Dec 30, 2021

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

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

0.0-0.0.json

Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide

Plain Text - 503 B -

NDsimulatorpython