1 code implementation • 9 Nov 2022 • David Buterez, Jon Paul Janet, Steven J. Kiddle, Dino Oglic, Pietro Liò
We argue that in some problems such as binding affinity prediction where molecules are typically presented in a canonical form it might be possible to relax the constraints on permutation invariance of the hypothesis space and learn a more effective model of the affinity by employing an adaptive readout function.
