Fifth Paradigm in Science: A Case Study of an Intelligence-Driven Material Design
Can Leng,
Zhuo Tang,
Yi-Ge Zhou,
Zean Tian,
Wei-Qing Huang,
Jie Liu,
Keqin Li,
Kenli Li
Affiliations
Can Leng
Science and Technology on Parallel and Distributed Processing Laboratory, National University of Defense Technology, Changsha 410073, China; Laboratory of Software Engineering for Complex Systems, National University of Defense Technology, Changsha 410073, China; National Supercomputing Center in Changsha, Changsha 410082, China
Zhuo Tang
National Supercomputing Center in Changsha, Changsha 410082, China; College of Computer Science and Electronic Engineering, Hunan University, Changsha 410082, China; Corresponding authors.
Yi-Ge Zhou
Institute of Chemical Biology and Nanomedicine, State Key Laboratory of Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, China
Zean Tian
College of Computer Science and Electronic Engineering, Hunan University, Changsha 410082, China
Wei-Qing Huang
Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 410082, China
Jie Liu
Science and Technology on Parallel and Distributed Processing Laboratory, National University of Defense Technology, Changsha 410073, China; Laboratory of Software Engineering for Complex Systems, National University of Defense Technology, Changsha 410073, China
Keqin Li
College of Computer Science and Electronic Engineering, Hunan University, Changsha 410082, China; Department of Computer Science, State University of New York, New Paltz, NY 12561, USA
Kenli Li
National Supercomputing Center in Changsha, Changsha 410082, China; College of Computer Science and Electronic Engineering, Hunan University, Changsha 410082, China; Corresponding authors.
Science is entering a new era—the fifth paradigm—that is being heralded as the main character of knowledge integrating into different fields to intelligence-driven work in the computational community based on the omnipresence of machine learning systems. Here, we vividly illuminate the nature of the fifth paradigm by a typical platform case specifically designed for catalytic materials constructed on the Tianhe-1 supercomputer system, aiming to promote the cultivation of the fifth paradigm in other fields. This fifth paradigm platform mainly encompasses automatic model construction (raw data extraction), automatic fingerprint construction (neural network feature selection), and repeated iterations concatenated by the interdisciplinary knowledge (“volcano plot”). Along with the dissection is the performance evaluation of the architecture implemented in iterations. Through the discussion, the intelligence-driven platform of the fifth paradigm can greatly simplify and improve the extremely cumbersome and challenging work in the research, and realize the mutual feedback between numerical calculations and machine learning by compensating for the lack of samples in machine learning and replacing some numerical calculations caused by insufficient computing resources to accelerate the exploration process. It remains a challenging of the synergy of interdisciplinary experts and the dramatic rise in demand for on-the-fly data in data-driven disciplines. We believe that a glimpse of the fifth paradigm platform can pave the way for its application in other fields.
