Fragment Graphical Variational AutoEncoding for Screening Molecules with Small Data

1 code implementation • 21 Oct 2019 • John Armitage, Leszek J. Spalek, Malgorzata Nguyen, Mark Nikolka, Ian E. Jacobs, Lorena Marañón, Iyad Nasrallah, Guillaume Schweicher, Ivan Dimov, Dimitrios Simatos, Iain McCulloch, Christian B. Nielsen, Gareth Conduit, Henning Sirringhaus

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 the specific task.

Small Data Image Classification