We compute the mean of the property values, p N N for properties p (LogP, synthetic accessibility, molecular weight, and QED), of the 100 nearest neighbors identified with embedding and fingerprint methods and calculate the difference (∆ p ) between the mean property value of the nearest neighbors and the query molecule p query . We report these values in Table .2. In this example, for all properties considered, the nearest neighbors from embeddings are closer to the query molecule in property space. The same trend is observed if we consider median rather than mean property values of nearest neighbors. For some applications, this may be desirable, for others the goal may be to discover nearest neighbors that are chemically similar, but with significantly different properties, e.g., avoiding activity cliffs.