A community-powered search of machine learning strategy space to find NMR property prediction models

Lars A. Bratholm; Will Gerrard; Brandon Anderson; Shaojie Bai; Sunghwan Choi; Lam Dang; Pavel Hanchar; Addison Howard; Sanghoon Kim; Zico Kolter; Risi Kondor; Mordechai Kornbluth; Youhan Lee; Youngsoo Lee; Jonathan P. Mailoa; Thanh Tu Nguyen; Milos Popovic; Goran Rakocevic; Walter Reade; Wonho Song; Luka Stojanovic; Erik H. Thiede; Nebojsa Tijanic; Andres Torrubia; Devin Willmott; Craig P. Butts; David R. Glowacki

doi:10.1371/journal.pone.0253612

Loading metrics

Open Access

Peer-reviewed

Research Article

A community-powered search of machine learning strategy space to find NMR property prediction models

Lars A. Bratholm ,

Roles Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Project administration, Software, Validation, Visualization, Writing – original draft, Writing – review & editing

* E-mail: lars.bratholm@bristol.ac.uk (LAB); drglowacki@gmail.com (DRG)

Affiliations School of Chemistry, University of Bristol, Bristol, United Kingdom, School of Mathematics, University of Bristol, Bristol, United Kingdom

https://orcid.org/0000-0002-3565-5926

⨯
Will Gerrard,

Roles Formal analysis, Investigation, Writing – review & editing

Affiliation School of Chemistry, University of Bristol, Bristol, United Kingdom
⨯
Brandon Anderson,

Roles Formal analysis, Investigation, Methodology, Software, Visualization, Writing – review & editing

Affiliations Department of Computer Science, The University of Chicago, Chicago, IL, United States of America, Department of Statistics, The University of Chicago, Chicago, IL, United States of America, Atomwise, San Francisco, CA, United States of America
⨯
Shaojie Bai,

Roles Formal analysis, Investigation, Methodology, Software, Visualization, Writing – review & editing

Affiliations Bosch Center for Artificial Intelligence, Pittsburgh, PA, United States of America, Carnegie Mellon University, Pittsburgh, PA, United States of America
⨯
Sunghwan Choi,

Roles Formal analysis, Investigation, Methodology, Software, Visualization, Writing – review & editing

Affiliation National Institute of Supercomputing and Network, Korea Institute of Science and Technology Information, Yuseong-gu, Daejeon, Republic of Korea
⨯
Lam Dang,

Roles Formal analysis, Investigation, Methodology, Software, Visualization, Writing – review & editing

Affiliation BNP Paribas Cardif, Nanterre Cedex, France
⨯
Pavel Hanchar,

Roles Formal analysis, Investigation, Methodology, Software, Visualization, Writing – review & editing

Affiliation Fyusion, Inc., San Francisco, CA, United States of America
⨯
Addison Howard,

Roles Funding acquisition, Project administration, Writing – review & editing

Affiliation Kaggle, Google Inc., Mountain View, CA, United States of America
⨯
Sanghoon Kim,

Roles Formal analysis, Investigation, Methodology, Software, Visualization, Writing – review & editing

Affiliation Ebay Korea, Gangnam Gu, Seoul, Republic of Korea
⨯
Zico Kolter,

Roles Formal analysis, Investigation, Methodology, Software, Visualization, Writing – review & editing

Affiliations Bosch Center for Artificial Intelligence, Pittsburgh, PA, United States of America, Carnegie Mellon University, Pittsburgh, PA, United States of America
⨯
Risi Kondor,

Roles Methodology, Software

Affiliations Department of Computer Science, The University of Chicago, Chicago, IL, United States of America, Department of Statistics, The University of Chicago, Chicago, IL, United States of America, Center for Computational Mathematics, Flatiron Institute, New York, NY, United States of America
⨯
Mordechai Kornbluth,

Roles Formal analysis, Investigation, Methodology, Software, Visualization, Writing – review & editing

Affiliation Bosch Research and Technology Center, Cambridge, MA, United States of America

https://orcid.org/0000-0001-6705-8133

⨯
Youhan Lee,

Roles Formal analysis, Investigation, Methodology, Software, Visualization, Writing – review & editing

Current address: Korea Atomic Energy Research Institute, Yuseong-gu, Daejeon, Republic of Korea

Affiliation Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology, Yuseong-gu, Daejeon, Republic of Korea
⨯
Youngsoo Lee,

Roles Formal analysis, Investigation, Methodology, Software, Visualization, Writing – review & editing

Affiliation MINDS AND COMPANY, Gangnam-gu, Seoul, Republic of Korea
⨯
Jonathan P. Mailoa,

Roles Formal analysis, Investigation, Methodology, Software, Visualization, Writing – review & editing

Affiliation Bosch Research and Technology Center, Cambridge, MA, United States of America
⨯
Thanh Tu Nguyen,

Roles Formal analysis, Investigation, Methodology, Software, Visualization, Writing – review & editing

Affiliation BNP Paribas Cardif, Nanterre Cedex, France
⨯
Milos Popovic,

Roles Formal analysis, Investigation, Methodology, Software, Visualization, Writing – review & editing

Affiliation Totient Inc, Belgrade, Serbia
⨯
Goran Rakocevic,

Roles Formal analysis, Investigation, Methodology, Software, Visualization, Writing – review & editing

Affiliation Totient Inc, Belgrade, Serbia

https://orcid.org/0000-0002-3411-0764

⨯
Walter Reade,

Roles Formal analysis, Software, Visualization, Writing – review & editing

Affiliation Kaggle, Google Inc., Mountain View, CA, United States of America
⨯
Wonho Song,

Roles Formal analysis, Investigation, Methodology, Software, Visualization, Writing – review & editing

Affiliation KAIST Web Security & Privacy Lab, Yuseong-gu, Daejeon, Republic of Korea
⨯
Luka Stojanovic,

Roles Formal analysis, Investigation, Methodology, Software, Visualization, Writing – review & editing

Affiliation Totient Inc, Belgrade, Serbia
⨯
Erik H. Thiede,

Roles Formal analysis, Investigation, Methodology, Software, Visualization, Writing – review & editing

Affiliations Department of Computer Science, The University of Chicago, Chicago, IL, United States of America, Center for Computational Mathematics, Flatiron Institute, New York, NY, United States of America
⨯
Nebojsa Tijanic,

Roles Formal analysis, Investigation, Methodology, Software, Visualization, Writing – review & editing

Affiliation Totient Inc, Belgrade, Serbia
⨯
Andres Torrubia,

Roles Formal analysis, Investigation, Methodology, Software, Visualization, Writing – review & editing

Affiliation Medbravo.org, Alicante, Spain
⨯
Devin Willmott,

Roles Formal analysis, Investigation, Methodology, Software, Visualization, Writing – review & editing

Affiliation Bosch Center for Artificial Intelligence, Pittsburgh, PA, United States of America
⨯
Craig P. Butts,

Roles Conceptualization, Funding acquisition, Supervision, Writing – review & editing

Affiliation School of Chemistry, University of Bristol, Bristol, United Kingdom
⨯
[ ... ],
David R. Glowacki

Roles Conceptualization, Funding acquisition, Methodology, Project administration, Supervision, Writing – original draft, Writing – review & editing

* E-mail: lars.bratholm@bristol.ac.uk (LAB); drglowacki@gmail.com (DRG)

Affiliations School of Chemistry, University of Bristol, Bristol, United Kingdom, Department of Computer Science, University of Bristol, Bristol, United Kingdom, Intangible Realities Laboratory, University of Bristol, Bristol, United Kingdom

https://orcid.org/0000-0002-9608-3845

⨯
[ view all ]
[ view less ]

A community-powered search of machine learning strategy space to find NMR property prediction models

Lars A. Bratholm,
Will Gerrard,
Brandon Anderson,
Shaojie Bai,
Sunghwan Choi,
Lam Dang,
Pavel Hanchar,
Addison Howard,
Sanghoon Kim,
Zico Kolter

Published: July 20, 2021
https://doi.org/10.1371/journal.pone.0253612

Reader Comments (0)

Post a new comment on this article

Subject Areas
?

For more information about PLOS Subject Areas, click here.
We want your feedback. Do these Subject Areas make sense for this article? Click the target next to the incorrect Subject Area and let us know. Thanks for your help!

Machine learning algorithms
Is the Subject Area "Machine learning algorithms" applicable to this article?

Thanks for your feedback.
Molecular structure
Is the Subject Area "Molecular structure" applicable to this article?

Thanks for your feedback.
Nuclear magnetic resonance
Is the Subject Area "Nuclear magnetic resonance" applicable to this article?

Thanks for your feedback.
Machine learning
Is the Subject Area "Machine learning" applicable to this article?

Thanks for your feedback.
Neural networks
Is the Subject Area "Neural networks" applicable to this article?

Thanks for your feedback.
Physical sciences
Is the Subject Area "Physical sciences" applicable to this article?

Thanks for your feedback.
Scientists
Is the Subject Area "Scientists" applicable to this article?

Thanks for your feedback.
Source code
Is the Subject Area "Source code" applicable to this article?

Thanks for your feedback.