Estimating the accuracy of molecular property models and predictions
US7194359B2 · kind B2 · utility
12Cited by
2References
33Claims
0Family size
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Key dates
| Filing date | Jun 29, 2005 |
| Grant date | Mar 20, 2007 |
| Priority date | — |
| Expiry date | Aug 17, 2025 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C20/30
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
Embodiments of the invention provide methods for evaluating the accuracy of a molecular model properties model (or predictions generated using a molecular properties model). The accuracy of a molecular properties model may be evaluated using three general approaches, (i) by using the same data set to both train the model and to estimate the accuracy of the model, (ii) by using distinct data sets to train and subsequently test a model, and (iii) by using multiple models (or sets of predictions).
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.