2 papers
cs.LG2026
MacroGuide: Topological Guidance for Macrocycle Generation
Alicja Maksymiuk, Alexandre Duplessis, Michael Bronstein +3
Macrocycles are ring-shaped molecules that offer a promising alternative to small-molecule drugs due to their enhanced selectivity and binding affinity against difficult targets. D…
cs.LG2024
Unlearning-based Neural Interpretations
Ching Lam Choi, Alexandre Duplessis, Serge Belongie
Gradient-based interpretations often require an anchor point of comparison to avoid saturation in computing feature importance. We show that current baselines defined using static…