Data Science Guiding Analysis of Organic Reaction Mechanism and Prediction

GS Tâmega, MO Costa… - The Chemical …, 2024 - Wiley Online Library
Advancements in synthetic organic chemistry are closely related to understanding substrate
and catalyst reactivities through detailed mechanistic studies. Traditional mechanistic …

Decoding Regioselectivity in Cu (I)-Catalyzed Borylation of Al-kynes: Insights from Machine Learning and Artificial Intelligence

G Marcos-Ayuso, D Quesada, SF Moyano, CL Sanchez… - 2025 - chemrxiv.org
Vinyl boronates are highly valuable intermediates in chemical synthesis, extensively used in
C‒C bond-forming reactions such as catalytic cross-coupling. Transition metal-catalyzed …