Clustering data by reordering them

Grouping elements into families to analyse them separately is a standard analysis procedure in many areas of sciences. We propose herein a new algorithm based on the simple idea that members from a family look like each other, and don't resemble elements foreign to the family. After reordering the data according to the distance between elements, the analysis is automatically performed with easily-understandable parameters. Noise is explicitly taken into account to deal with the variety of problems of a data-driven world. We applied the algorithm to sort biomolecules conformations, gene sequences, cells, images, and experimental conditions.

Constructing and explaining machine learning models for chemistry: example of the exploration and design of boron-based Lewis acids

The integration of machine learning (ML) into chemistry offers transformative potential in the design of molecules. However, the focus has often been on creating highly efficient predictive models, sometimes at the expense of interpretability. We leverage explainable AI techniques to explore the design of boron-based Lewis acids, which play a pivotal role in organic reactions. Using Fluoride Ion Affinity as a proxy for Lewis acidity, we developed interpretable ML models based on chemically meaningful descriptors, including ab initio features and substituent-based parameters. By constraining the chemical space to well-defined molecular scaffolds, we achieved highly accurate predictions, surpassing conventional black-box deep learning models in low-data regime. Interpretability analyses of the models unraveled the origin of Lewis acidity in these compounds and identified actionable levers to modulate it. This work bridges ML and chemist's way of thinking, demonstrating how explainable models can inspire molecular design and enhance scientific understanding of chemical reactivity.