DOI: 10.1021/acs.chemmater.6b04229. Machine Learning and Statistical Analysis for Materials Science: Stability and Transferability of Fingerprint Descriptors and Chemical Insights

Machine Learning and Statistical Analysis for Materials Science: Stability and Transferability of Fingerprint Descriptors and Chemical Insights

10.1021/acs.chemmater.6b04229

Crossref journal-article

American Chemical Society (ACS)

Chemistry of Materials (316)

Bibliography

Pankajakshan, P., Sanyal, S., de Noord, O. E., Bhattacharya, I., Bhattacharyya, A., & Waghmare, U. (2017). Machine Learning and Statistical Analysis for Materials Science: Stability and Transferability of Fingerprint Descriptors and Chemical Insights. Chemistry of Materials, 29(10), 4190â4201.

Authors 6

Praveen Pankajakshan (first)
Suchismita Sanyal (additional)
Onno E. de Noord (additional)
Indranil Bhattacharya (additional)
Arnab Bhattacharyya (additional)
Umesh Waghmare (additional)

References 47 Referenced 76

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{'key': 'ref4/cit4', 'series-title': 'NATO ASI, Ser. C', 'volume-title': 'Chemometrics–Mathematics and Statistics in Chemistry', 'volume': '138', 'author': 'Wold S.', 'year': '1984'} / Chemometrics–Mathematics and Statistics in Chemistry / NATO ASI, Ser. C by Wold S. (1984)
10.1002/9783527615452 / Chemometric Methods in Molecular Design by van de Waterbeemd H. (1995)
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10.1111/j.2517-6161.1996.tb02080.x / J. R. Stat. Soc. Ser. B by Tibshirani R. (1996)
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10.1103/PhysRevLett.93.156801
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{'volume-title': '29th International Conference on Machine Learning (ICML 2012)', 'year': '2012', 'author': 'Varoquaux G.', 'key': 'ref21/cit21'} / 29th International Conference on Machine Learning (ICML 2012) by Varoquaux G. (2012)
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Bhattacharya, I.Feature Selection under Multicollinearity & Causal Inference on Time Series. M.S. Thesis,Indian Institute of Science,Bangalore, India, 2017.
Baker, L.Adsorption of Xenon on Vicinal Copper and Platinum Surfaces. Thesis,Carnegie Mellon University,Pittsburgh, PA, 2008.
10.1007/978-1-4899-4541-9 / An Introduction to the Bootstrap by Efron B. (1993)
{'volume-title': 'Understanding Statistics', 'year': '1996', 'author': 'Upton G.', 'key': 'ref28/cit28'} / Understanding Statistics by Upton G. (1996)
10.1137/080716542
{'key': 'ref30/cit30', 'first-page': '2541', 'volume': '7', 'author': 'Zhao P.', 'year': '2006', 'journal-title': 'J. Mach. Learn. Res.'} / J. Mach. Learn. Res. by Zhao P. (2006)
10.1198/016214506000000735
Wainwright, M. J.Sharp thresholds for noisy and high-dimensional recovery of sparsity using -constrained quadratic programming. Technical Report,Dept. of Statistics, UC Berkley:Berkeley, CA, 2006; p709.
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10.1016/j.jspi.2013.05.019
10.1145/1390156.1390161
{'key': 'ref37/cit37', 'first-page': '685', 'volume-title': 'Advances in Neural Information Processing Systems 27 (NIPS 2014)', 'author': 'Jain P.', 'year': '2014'} / Advances in Neural Information Processing Systems 27 (NIPS 2014) by Jain P. (2014)
{'volume-title': 'Integrated Computational Materials Engineering: A Transformational Discipline for Improved Competitiveness and National Security', 'year': '2008', 'author': 'Committee on Integrated Computational Materials Engineering, National Materials Advisory Board, Division on Engineering and Physical Sciences, National Research Council', 'key': 'ref38/cit38'} / Integrated Computational Materials Engineering: A Transformational Discipline for Improved Competitiveness and National Security by Committee on Integrated Computational Materials Engineering, National Materials Advisory Board, Division on Engineering and Physical Sciences, National Research Council (2008)
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10.2355/isijinternational.39.966
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10.1103/PhysRevLett.81.2819
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10.1021/cs200462f
10.1103/PhysRevB.89.115114
10.1103/PhysRevLett.118.036101

Dates

Type	When
Created	8 years, 4 months ago (April 11, 2017, 3:17 p.m.)
Deposited	2 months, 1 week ago (June 17, 2025, 5:55 p.m.)
Indexed	3 days, 19 hours ago (Aug. 22, 2025, 12:56 a.m.)
Issued	8 years, 3 months ago (May 4, 2017)
Published	8 years, 3 months ago (May 4, 2017)
Published Online	8 years, 3 months ago (May 4, 2017)
Published Print	8 years, 3 months ago (May 23, 2017)

Funders 2

Jawaharlal Nehru Centre for Advanced Scientific Research 10.13039/501100005116
Region: Asia
pri (Other non-profit organizations)
Labels1
1. JNCASR
Shell 10.13039/100004378
Region: Europe
gov (For-profit companies (industry))
Labels4
1. Shell Global
2. Royal Dutch Shell
3. Royal Dutch Shell PLC
4. Shell Transport and Trading

BibTeX

@article{Pankajakshan_2017, title={Machine Learning and Statistical Analysis for Materials Science: Stability and Transferability of Fingerprint Descriptors and Chemical Insights}, volume={29}, ISSN={1520-5002}, url={http://dx.doi.org/10.1021/acs.chemmater.6b04229}, DOI={10.1021/acs.chemmater.6b04229}, number={10}, journal={Chemistry of Materials}, publisher={American Chemical Society (ACS)}, author={Pankajakshan, Praveen and Sanyal, Suchismita and de Noord, Onno E. and Bhattacharya, Indranil and Bhattacharyya, Arnab and Waghmare, Umesh}, year={2017}, month=may, pages={4190–4201} }

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