To evaluate potential data leakage from small-molecule structural similarity, we calculated the Tanimoto similarity between molecules in the training and test sets and found that the average value ...

In the article that accompanies this editorial, Smith et al 9 examine the association between availability of molecular testing before treatment decisions and outcomes such as time to next treatment ...

Last week, IBM trumpeted its contributions to a rather unusual paper: the production of a molecule with a half-Möbius topology, assisted by an algorithm run in part on a quantum computer. There was, ...