258 citations · 957 across the 16 of their papers we have counts for
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physics.data-an2019★ 3 cited
Fragment Graphical Variational AutoEncoding for Screening Molecules with Small Data
John Armitage, Leszek J. Spalek, Malgorzata Nguyen +11
In the majority of molecular optimization tasks, predictive machine learning (ML) models are limited due to the unavailability and cost of generating big experimental datasets on t…
cond-mat.mtrl-sci2019★ 194 cited
Chasing the killer phonon mode for the rational design of low disorder, high mobility molecular semiconductors
Guillaume Schweicher, Gabriele D'Avino, Michael T. Ruggiero +14
Molecular vibrations play a critical role in the charge transport properties of weakly van der Waals bonded organic semiconductors. To understand which specific phonon modes contri…