2 papers
cs.LG2026
Out-of-Distribution Detection in Molecular Complexes via Diffusion Models for Irregular Graphs
David Graber, Victor Armegioiu, Rebecca Buller +1
Predictive machine learning models generally excel on in-distribution data, but their performance degrades on out-of-distribution (OOD) inputs. Reliable deployment therefore requir…
cs.LG2025
Generalization Beyond Benchmarks: Evaluating Learnable Protein-Ligand Scoring Functions on Unseen Targets
Jakub Kopko, David Graber, Saltuk Mustafa Eyrilmez +4
As machine learning becomes increasingly central to molecular design, it is vital to ensure the reliability of learnable protein-ligand scoring functions on novel protein targets.…