Open Catalyst 2020 (OC20) Dataset and Community Challenges
作者： Lowik Chanussot , Abhishek Das , Siddharth Goyal , Thibaut Lavril , Muhammed Shuaibi
关键词:
摘要: … To diversify the distribution of single-point structures in the dataset, we “rattled” some of the structures by adding random displacements to the atomic positions with ASE. (65) For each …
harvard.edu
arxiv.org
acs.org
sci-hub.st 参考文章(98)
Juhwan Noh, Seoin Back, Jaehoon Kim, Yousung Jung, Active learning with non-ab initio input features toward efficient CO2 reduction catalysts Chemical Science. ,vol. 9, pp. 5152- 5159 ,(2018) , 10.1039/C7SC03422A
Steven K. Kauwe, Jake Graser, Antonio Vazquez, Taylor D. Sparks, Machine Learning Prediction of Heat Capacity for Solid Inorganics Integrating Materials and Manufacturing Innovation. ,vol. 7, pp. 43- 51 ,(2018) , 10.1007/S40192-018-0108-9
Andrew J. Medford, M. Ross Kunz, Sarah M. Ewing, Tammie Borders, Rebecca Fushimi, Extracting Knowledge from Data through Catalysis Informatics ACS Catalysis. ,vol. 8, pp. 7403- 7429 ,(2018) , 10.1021/ACSCATAL.8B01708
O. Anatole von Lilienfeld, Bing Huang, Nadine O. Symonds, The fundamentals of quantum machine learning arXiv: Chemical Physics. ,(2018) , 10.1007/978-3-319-42913-7_67-1
Bryce Meredig, Erin Antono, Carena Church, Maxwell Hutchinson, Julia Ling, Sean Paradiso, Ben Blaiszik, Ian Foster, Brenna Gibbons, Jason Hattrick-Simpers, Apurva Mehta, Logan Ward, Can machine learning identify the next high-temperature superconductor? Examining extrapolation performance for materials discovery Molecular Systems Design & Engineering. ,vol. 3, pp. 819- 825 ,(2018) , 10.1039/C8ME00012C
Zheng Li, Siwen Wang, Hongliang Xin, Toward artificial intelligence in catalysis Nature Catalysis. ,vol. 1, pp. 641- 642 ,(2018) , 10.1038/S41929-018-0150-1
Kevin Tran, Zachary W. Ulissi, Active learning across intermetallics to guide discovery of electrocatalysts for CO 2 reduction and H 2 evolution Nature Catalysis. ,vol. 1, pp. 696- 703 ,(2018) , 10.1038/S41929-018-0142-1
Colin F. Dickens, Joseph H. Montoya, Ambarish R. Kulkarni, Michal Bajdich, Jens K. Nørskov, An electronic structure descriptor for oxygen reactivity at metal and metal-oxide surfaces Surface Science. ,vol. 681, pp. 122- 129 ,(2019) , 10.1016/J.SUSC.2018.11.019
Keisuke Takahashi, Lauren Takahashi, Itsuki Miyazato, Jun Fujima, Yuzuru Tanaka, Takeaki Uno, Hiroko Satoh, Koichi Ohno, Mayumi Nishida, Kenji Hirai, Junya Ohyama, Thanh Nhat Nguyen, Shun Nishimura, Toshiaki Taniike, The Rise of Catalyst Informatics: Towards Catalyst Genomics Chemcatchem. ,vol. 11, pp. 1146- 1152 ,(2019) , 10.1002/CCTC.201801956
Thomas A.A. Batchelor, Jack K. Pedersen, Simon H. Winther, Ivano E. Castelli, Karsten W. Jacobsen, Jan Rossmeisl, High-Entropy Alloys as a Discovery Platform for Electrocatalysis Joule. ,vol. 3, pp. 834- 845 ,(2019) , 10.1016/J.JOULE.2018.12.015