30 citations · 38 across the 3 of their papers we have counts for
3 papers
A 3D-Shape Similarity-based Contrastive Approach to Molecular Representation Learning
Austin Atsango, Nathaniel L. Diamant, Ziqing Lu +3
Molecular shape and geometry dictate key biophysical recognition processes, yet many graph neural networks disregard 3D information for molecular property prediction. Here, we prop…
Characterizing and contrasting structural proton transport mechanisms in azole hydrogen bond networks using ab initio molecular dynamics
Austin O. Atsango, Mark E. Tuckerman, Thomas E. Markland
Imidazole and 1,2,3-triazole are promising hydrogen-bonded heterocycles that conduct protons via a structural mechanism and whose derivatives are present in systems ranging from bi…
Elucidating the proton transport pathways in liquid imidazole with first-principles molecular dynamics
Zhuoran Long, Austin O. Atsango, Joseph A. Napoli +2
Imidazole is a promising anhydrous proton conductor with a high conductivity comparable to that of water at a similar temperature relative to its melting point. Previous theoretica…