# Research Object Crate for Apache Airflow AutoEncoders for MD Analysis tutorial

Original URL: https://workflowhub.eu/workflows/2147/ro_crate?version=1

# AutoEncoders for Anomaly Detection tutorial using BioExcel Building Blocks (biobb) This tutorial involves the use of a **multilayer AutoEncoder (AE)** for **feature extraction** and **pattern recognition** by analyzing **Molecular Dynamic Simulations**, step by step, using the **BioExcel Building Blocks library (biobb)**. *** ## Copyright & Licensing This software has been developed in the [MMB group](http://mmb.irbbarcelona.org) at the [BSC](http://www.bsc.es/) & [IRB](https://www.irbbarcelona.org/) for the [European BioExcel](http://bioexcel.eu/), funded by the European Commission (EU Horizon Europe [101093290](https://cordis.europa.eu/project/id/101093290), EU H2020 [823830](http://cordis.europa.eu/projects/823830), EU H2020 [675728](http://cordis.europa.eu/projects/675728)). * (c) 2015-2026 [Barcelona Supercomputing Center](https://www.bsc.es/) * (c) 2015-2026 [Institute for Research in Biomedicine](https://www.irbbarcelona.org/) Licensed under the [Apache License 2.0](https://www.apache.org/licenses/LICENSE-2.0), see the file LICENSE for details. ![](https://bioexcel.eu/wp-content/uploads/2019/04/Bioexcell_logo_1080px_transp.png "Bioexcel")

Author
  Genís Bayarri, Adam Hospital
License
  Apache-2.0

## Contents

Main Workflow: Apache Airflow AutoEncoders for MD Analysis tutorial
Size: 3171 bytes
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/README.md
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/biobb_adapters/build_model.cwl
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/biobb_adapters/evaluate_model.cwl
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/biobb_adapters/feat2traj.cwl
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/biobb_adapters/gmx_image.cwl
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/biobb_adapters/gmx_rmsf.cwl
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/biobb_adapters/make_ndx.cwl
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/biobb_adapters/make_plumed.cwl
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/biobb_adapters/mdfeaturizer.cwl
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/biobb_adapters/train_model.cwl
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/inputs/step10_gmx_rmsf1.yml
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/inputs/step11_gmx_rmsf2.yml
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/inputs/step12_feat2traj.yml
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/inputs/step13_gmx_rmsf3.yml
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/inputs/step14_make_plumed.yml
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/inputs/step1_gmx_image1.yml
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/inputs/step2_mdfeaturizer1.yml
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/inputs/step3_build_model.yml
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/inputs/step4_train_model.yml
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/inputs/step5_gmx_image2.yml
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/inputs/step6_mdfeaturizer2.yml
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/inputs/step7_evaluate_model.yml
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/inputs/step8_make_ndx1.yml
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/inputs/step9_make_ndx2.yml
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/inputs/str_in.pdb
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/inputs/test_str_in.pdb
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/inputs/test_trj_in.xtc
https://github.com/bioexcel/biobb_workflows/blob/main/biobb_wf_autoencoder/airflow/inputs/trj_in.xtc