Alexander Hagg

Dr. Alexander Hagg

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Research Focus & Metrics

Academic Career Length

11Years (2016-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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19 July 2023 in Journal of Chemical Information and Modeling
Verified
Journal Article
Open access
AHAlexander Hagg
Alexander Hagg
KKKarl N. Kirschner
Karl N. Kirschner
The field of computational chemistry has seen a significant increase in the integration of machine learning concepts and algorithms. In this Perspective, we surveyed 179 open-source software projects, with corresponding peer-reviewed papers published within the last 5 years, to better understand the topics within the field being investigated by machine learning approaches. For each project, we provide a short description, the link to the code, the accompanying license type, and whether the training data and resulting models are made publicly available. Based on those deposited in GitHub repositories, the most popular employed Python libraries are identified. We hope that this survey will serve as a resource to learn about machine learning or specific architectures thereof by identifying accessible codes with accompanying papers on a topic basis. To this end, we also include computational chemistry open-source software for generating training data and fundamental Python libraries for machine learning. Based on our observations and considering the three pillars of collaborative machine learning work, open data, open source (code), and open models, we provide some suggestions to the community.

22 August 2018
Verified
Book Chapter
Closed access
PDF file
AHAlexander Hagg
Alexander Hagg
AAAlexander Asteroth
Alexander Asteroth
Thomas BäckThomas Bäck
Thomas Bäck

31 August 2020
Verified
Book Chapter
Closed access
PDF file
AHAlexander Hagg
Alexander Hagg
DWDominik Wilde
Dominik Wilde
AAAlexander Asteroth
Alexander Asteroth
Thomas BäckThomas Bäck
Thomas Bäck

3 October 2016 in Soft Computing
Verified
Journal Article
Closed access
PDF file
HSHelge Spieker
Helge Spieker
AHAlexander Hagg
Alexander Hagg
AGAdam Gaier
Adam Gaier
SMStefanie K. Meilinger
Stefanie K. Meilinger
AAAlexander Asteroth
Alexander Asteroth

16 November 2020
Verified
Book Chapter
Closed access
PDF file
AHAlexander Hagg
Alexander Hagg
MPMike Preuss
Mike Preuss
AAAlexander Asteroth
Alexander Asteroth
Thomas BäckThomas Bäck
Thomas Bäck

21 March 2023 in Journal of Chemical Information and Modeling
Verified
Journal Article
Closed access
MMMax Müller
Max Müller
AHAlexander Hagg
Alexander Hagg
RSRobin Strickstrock
Robin Strickstrock
MHMarco Hülsmann
Marco Hülsmann
AAAlexander Asteroth
Alexander Asteroth
Dirk ReithDirk Reith
Dirk Reith