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Found 3 papers, 2 papers with code
Evaluating the roughness of structure-property relationships using pretrained molecular representations
When the correlation between structure and property weakens, a dataset is described as "rough," but this characteristic is partly a function of the chosen representation.
Roughness of molecular property landscapes and its impact on modellability
In molecular discovery and drug design, structure-property relationships and activity landscapes are often qualitatively or quantitatively analyzed to guide the navigation of chemical space.
Self-focusing virtual screening with active design space pruning
In this study, we propose an extension to the framework of model-guided optimization that mitigates inferences costs using a technique we refer to as design space pruning (DSP), which irreversibly removes poor-performing candidates from consideration.
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