Francesca Grisoni

TL;DR: A modified version of Hasse diagram technique, the weighted Regularized Hasse (wR-Hasse), which aims to reduce the number of incomparabilities and derive weighted rankings of the objects and allows to obtain statistics useful to further investigate data structure and relationships between object ranks.

TL;DR: In this paper , a collection of virtual molecules was created with a generative chemical language model (CLM) for de novo molecular structure generation by learning from a textual representation of molecules.

TL;DR: The developed and validated PLS-DA model is suitable as a screening tool to assess the correct chemotaxonomic identification of a primary pine EO as it classified all pine EOs correctly.

TL;DR: This work compares the binary classification capability of multitask deep and shallow neural networks to single‐task strategies used as benchmark (i.e., as k‐nearest neighbours, N‐ne nearest neighbours, random forest and Naïve Bayes), as well as multitask supervised self‐organizing maps.

TL;DR: In this article, a decision-support system based on structural alerts is proposed for the identification of substances with bioaccumulation potential, which can be integrated with other sources of information, such as experimental and in silico data, to reduce the uncertainty of the assessment, thereby supporting a weight-of-evidence approach.