Latent-Conditioned Equivariant Diffusion for Structure-Based De Novo Ligand Generation. - Julian Cremer; Tuan Le; Djork-Arné Clevert; Kristof T. Schütt (AIDD@ICANN, 2024)

Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation. - Tuan Le; Julian Cremer; Frank Noé; Djork-Arné Clevert; Kristof T. Schütt (ICLR, 2024)

PILOT: Equivariant diffusion for pocket conditioned de novo ligand generation with multi-objective guidance via importance sampling. - Julian Cremer; Tuan Le; Frank Noé; Djork-Arné Clevert; Kristof T. Schütt (CoRR, 2024)

FLOWR: Flow Matching for Structure-Aware De Novo, Interaction- and Fragment-Based Ligand Generation. - Julian Cremer; Ross Irwin; Alessandro Tibo; Jon Paul Janet; Simon Olsson; Djork-Arné Clevert (CoRR, 2025)

Equivariant diffusion for structure-based de novo ligand generation with latent-conditioning. - Tuan Le; Julian Cremer; Djork-Arné Clevert; Kristof T. Schütt (J. Cheminformatics, 2025)