323 citations · 680 across the 7 of their papers we have counts for
Showing 2022Show all
2 papers · 1 filter
cs.LG2022★ 25 cited
Graph Neural Networks with Adaptive Readouts
David Buterez, Jon Paul Janet, Steven J. Kiddle +2
An effective aggregation of node features into a graph-level representation via readout functions is an essential step in numerous learning tasks involving graph neural networks. T…
physics.chem-ph2022★ 24 cited
Ligand additivity relationships enable efficient exploration of transition metal chemical space
Naveen Arunachalam, Stefan Gugler, Michael G. Taylor +7
To accelerate exploration of chemical space, it is necessary to identify the compounds that will provide the most additional information or value. A large-scale analysis of mononuc…