FastDimeNet++: Training DimeNet++ in 22 minutes

Author:

Zhu Feiwen1ORCID,Futrega Michal2ORCID,Bao Han1ORCID,Eryilmaz Sukru Burc3ORCID,Kong Fei1ORCID,Duan Kefeng1ORCID,Zheng Xinnian3ORCID,Angel Nimrod3ORCID,Jouanneaux Matthias4ORCID,Stadler Maxmilian4ORCID,Marcinkiewicz Michal2ORCID,Xie Fung1ORCID,Yang June1ORCID,Andersch Michael4ORCID

Affiliation:

1. NVIDIA, China

2. NVIDIA, Poland

3. NVIDIA, United States of America

4. NVIDIA, Germany

Publisher

ACM

Reference23 articles.

1. Brandon Anderson , Truong Son Hy , and Risi Kondor . 2019 . Cormorant: Covariant molecular neural networks. Advances in neural information processing systems 32 (2019). Brandon Anderson, Truong Son Hy, and Risi Kondor. 2019. Cormorant: Covariant molecular neural networks. Advances in neural information processing systems 32 (2019).

2. A Neural Device for Searching Direct Correlations between Structures and Properties of Chemical Compounds

3. Open Catalyst 2020 (OC20) Dataset and Community Challenges

4. Stefan Chmiela , Alexandre Tkatchenko , Huziel  E Sauceda , Igor Poltavsky , Kristof  T Schütt , and Klaus-Robert Müller . 2017. Machine learning of accurate energy-conserving molecular force fields. Science advances 3, 5 ( 2017 ), e1603015. Stefan Chmiela, Alexandre Tkatchenko, Huziel E Sauceda, Igor Poltavsky, Kristof T Schütt, and Klaus-Robert Müller. 2017. Machine learning of accurate energy-conserving molecular force fields. Science advances 3, 5 (2017), e1603015.

5. MLPerf™ HPC: A Holistic Benchmark Suite for Scientific Machine Learning on HPC Systems

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