2 papers
cs.LG2026
NEAT: Neighborhood-Guided, Efficient, Autoregressive Set Transformer for 3D Molecular Generation
Daniel Rose, Roxane Axel Jacob, Johannes Kirchmair +1
Transformer-based autoregressive models offer an efficient alternative to diffusion- and flow-matching-based approaches for generating 3D molecules. One challenge remains: standard…
cs.LG2025
PharmacoMatch: Efficient 3D Pharmacophore Screening via Neural Subgraph Matching
Daniel Rose, Oliver Wieder, Thomas Seidel +1
The increasing size of screening libraries poses a significant challenge for the development of virtual screening methods for drug discovery, necessitating a re-evaluation of tradi…