102 citations · 107 across the 3 of their papers we have counts for
3 papers
physics.chem-ph2022
Machine learning-guided computational screening of new bio-orthogonal click reactions
Thijs Stuyver, Connor Coley
Bio-orthogonal click chemistry has become an indispensable part of the biochemist's toolbox. Despite the wide variety of applications that have been developed in recent years, only…
physics.chem-ph2022★ 5 cited
Reaction profiles for quantum chemistry-computed [3 + 2] cycloaddition reactions
Thijs Stuyver, Kjell Jorner, Connor Coley
Bio-orthogonal click chemistry based on [3 + 2] dipolar cycloadditions has had a profound impact on the field of biochemistry and significant effort has been devoted to identify pr…
physics.chem-ph2021★ 102 cited
Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability and interpretability
Thijs Stuyver, Connor W. Coley
There is a perceived dichotomy between structure-based and descriptor-based molecular representations used for predictive chemistry tasks. Here, we study the performance, generaliz…