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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141 to 150 of 156 Results

train.py Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 6.9 KB - MD5: 662fe3b141f8f73da69d1475e8000e8c NDsimulatorpython python source code of NDSimulator
transition_path_sampling.py Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 7.8 KB - MD5: 43833d32b627e26ff9449cb5ba189513 NDsimulatorpython python source code of NDSimulator
vad_b1.png Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 79.7 KB - MD5: c4e945037dea8ddc9ca9830ec0bbf82f NDsimulatorpython python source code of NDSimulator
vad_b2.png Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 79.7 KB - MD5: 532e0b93d017451ed66610691fb8d95e NDsimulatorpython python source code of NDSimulator
vad_b3.png Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 85.6 KB - MD5: 18d251279af21f02a99b7aa53f4d136b NDsimulatorpython python source code of NDSimulator
validation.png Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 365.1 KB - MD5: 1add61a0ea7da52536b5a007ce5a6adc NDsimulatorpython python source code of NDSimulator
variables.data-00000-of-00001 Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 323.4 KB - MD5: 366183fb3de3bd9dfe7a69331f95f84d NDsimulatorpython python source code of NDSimulator
variables.data-00000-of-00001 Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Unknown - 2.0 MB - MD5: ebaad82b09a8f5e7ce3eee251d18fccc
variables.data-00000-of-00001 Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Unknown - 2.1 MB - MD5: 4276e1194db1cbece8e4872cae6a5b99
variables.data-00000-of-00001 Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 445.3 KB - MD5: f7356032ffa9c32141a3041496ad178f NDsimulatorpython python source code of NDSimulator

train.py

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

Plain Text - 6.9 KB -

NDsimulatorpython

python source code of NDSimulator

transition_path_sampling.py

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

Plain Text - 7.8 KB -

NDsimulatorpython

python source code of NDSimulator

vad_b1.png

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

Plain Text - 79.7 KB -

NDsimulatorpython

python source code of NDSimulator

vad_b2.png

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

Plain Text - 79.7 KB -

NDsimulatorpython

python source code of NDSimulator

vad_b3.png

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

Plain Text - 85.6 KB -

NDsimulatorpython

python source code of NDSimulator

validation.png

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

Plain Text - 365.1 KB -

NDsimulatorpython

python source code of NDSimulator

variables.data-00000-of-00001

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

Plain Text - 323.4 KB -

NDsimulatorpython

python source code of NDSimulator

variables.data-00000-of-00001

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

Unknown - 2.0 MB -

variables.data-00000-of-00001

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

Unknown - 2.1 MB -

variables.data-00000-of-00001

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

Plain Text - 445.3 KB -

NDsimulatorpython

python source code of NDSimulator

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