3 papers
cs.LG2025
No Foundations without Foundations -- Why semi-mechanistic models are essential for regulatory biology
Luka Kovačević, Thomas Gaudelet, James Opzoomer +5
Despite substantial efforts, deep learning has not yet delivered a transformative impact on elucidating regulatory biology, particularly in the realm of predicting gene expression…
cs.LG2024
Improving generalisability of 3D binding affinity models in low data regimes
Julia Buhmann, Ward Haddadin, Lukáš Pravda +2
Predicting protein-ligand binding affinity is an essential part of computer-aided drug design. However, generalisable and performant global binding affinity models remain elusive,…
cs.LG2019
Sparse hierarchical representation learning on molecular graphs
Matthias Bal, Hagen Triendl, Mariana Assmann +6
Architectures for sparse hierarchical representation learning have recently been proposed for graph-structured data, but so far assume the absence of edge features in the graph. We…