| 摘要 |
Methods and articles of manufacture for modeling molecular properties using data regarding the partial orderings of compound properties, or by considering measurements of compound properties in terms of partial orderings are disclosed. One embodiment provides for constructing such partial orderings from data that is not already in an ordered form by processing training data to produce a partial ordering of the compounds with respect to a property of interest. Another embodiment of the invention may process the modified training data to construct a model that predicts the property of interest for arbitrary compounds.
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