The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
Assessing Model Fit by Cross-Validation
Abstract
When QSAR models are fitted, it is important to validate any fitted model-to check that it is plausible that its predictions will carry over to fresh data not used in the model fitting exercise. There are two standard ways of doing this-using a separate hold-out test sample and the computationally much more burdensome leave-one-out cross-validation in which the entire pool of available compounds is used both to fit the model and to assess its validity. We show by theoretical argument and empiric study of a large QSAR data set that when the available sample size is small-in the dozens or scores rather than the hundreds, holding a portion of it back for testing is wasteful, and that it is much better to use cross-validation, but ensure that this is done properly.
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Cites
The Jackknife, the Bootstrap and Other Resampling Plans
Efron, B. (1982) · Society for Industrial and Applied Mathematics eBooks · doi:10.1137/1.9781611970319 · Cited by 8,120
Golbraikh, A., & Tropsha, A. (2002) · Journal of Molecular Graphics and Modelling · doi:10.1016/s1093-3263(01)00123-1 · Cited by 3,735
The Predictive Sample Reuse Method with Applications
Geisser, S. (1975) · Journal of the American Statistical Association · doi:10.1080/01621459.1975.10479865 · Cited by 2,748
The Relationship Between Variable Selection and Data Agumentation and a Method for Prediction
Allen, D. M. (1974) · Technometrics · doi:10.1080/00401706.1974.10489157 · Cited by 1,469
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Coley, C. W., Barzilay, R., Green, W. H., Jaakkola, T. S., & Jensen, K. F. (2017) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.6b00601 · Cited by 470
Roy, K., Chakraborty, P., Mitra, I., Ojha, P. K., Kar, S., & Das, R. N. (2013) · Journal of Computational Chemistry · doi:10.1002/jcc.23231 · Cited by 466
Tougui, I., Jilbab, A., & Mhamdi, J. E. (2021) · Healthcare Informatics Research · doi:10.4258/hir.2021.27.3.189 · Cited by 199
Varnek, A., Gaudin, C., Marcou, G., Baskin, I., Pandey, A. K., & Tetko, I. V. (2009) · Journal of Chemical Information and Modeling · doi:10.1021/ci8002914 · Cited by 86
Metadata
- Authors
- Hawkins, D. M., Basak, S. C., & Mills, D.
- Venue
- Journal of Chemical Information and Computer Sciences
- Publisher
- American Chemical Society (ACS)
- Published
- 2003-01-24
- Volume
- 43
- Issue
- 2
- Pages
- 579-586
- ISSN
- 0095-2338 (ISSN-L)
- 1520-5142
- OpenAlex
- W2015928143
- Cited by
- 757
- References
- 4
- FWCI
- 22.95
- Type
- journal article
- Language
- en
- Open access
- closed
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