3 papers
cs.LG2026
MolecularIQ: Characterizing Chemical Reasoning Capabilities Through Symbolic Verification on Molecular Graphs
Christoph Bartmann, Johannes Schimunek, Mykyta Ielanskyi +3
A molecule's properties are fundamentally determined by its composition and structure encoded in its molecular graph. Thus, reasoning about molecular properties requires the abilit…
cs.LG2025
Measuring AI Progress in Drug Discovery: A Reproducible Leaderboard for the Tox21 Challenge
Antonia Ebner, Christoph Bartmann, Sonja Topf +3
Deep learning's rise since the early 2010s has transformed fields like computer vision and natural language processing and strongly influenced biomedical research. For drug discove…
cs.LG2025
Rethinking Losses for Diffusion Bridge Samplers
Sebastian Sanokowski, Lukas Gruber, Christoph Bartmann +2
Diffusion bridges are a promising class of deep-learning methods for sampling from unnormalized distributions. Recent works show that the Log Variance (LV) loss consistently outper…