Etienne Reboul

The paper tests if SMILES can be fragmented into ordered blocks for retrosynthetic analysis, finding that it improves physico-chemical property reproduction but degrades LLM performance.

This study evaluates SMILES and SELFIES as molecular representations for generative chemistry, finding that neither ensures both viability and fidelity, and introduces ClearSMILES to improve both.

The paper introduces Menger_Curvature, a MDAKit implementation for calculating Menger Curvatures and Local Flexibilities in polymers, showing it is faster than RMSF and effective for analyzing protein dynamics.

This study uses integrative modeling to predict the structure of the PAR1-TRAP6 complex, revealing a novel T-shaped pi-stacking interaction.