Understanding the importance of individual samples and their effects on materials data using explainable artificial intelligence

Author:

Liu Tommy1ORCID,Tho Zhi Yang2,Barnard Amanda S.1ORCID

Affiliation:

1. School of Computing, Australian National University, 145 Science Road, Acton 2601, Canberra, Australia

2. Research School of Finance, Actuarial Studies and Statistics, Australian National University, 26C Kingsley Street, Acton 2601, Canberra, Australia

Abstract

Explaining the influence of data instances (materials) to predictions such as structure/property relationships in materials informatics can complement structural feature importance profiling, and guide data generation, cleaning, and verification.

Funder

National Computational Infrastructure

Publisher

Royal Society of Chemistry (RSC)

Reference35 articles.

1. Statistical Modeling: The Two Cultures (with comments and a rejoinder by the author)

2. C. M.Bishop , Pattern Recognition and Machine Learning (Information Science and Statistics) , Springer-Verlag , Berlin, Heidelberg , 2006

3. C.Molnar , Interpretable Machine Learning , 2nd edn, 2022

4. Nanoinformatics, and the big challenges for the science of small things

5. T.Liu and A. S.Barnard , International Conference on Machine Learning, ICML 2023, 23-29 July 2023 , Honolulu, Hawaii, USA , 2023 , pp. 21375–21387

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