FTDiff

Fine-Tuning Diffusion Models for Molecular Generation via Reinforcement Learning and Fast Sampling

arXiv:2606.01220v1 Announce Type: new Abstract: Generating molecules that simultaneously satisfy drug-like properties and conform to the 3D structure of a target protein is a core challenge in structure-based drug design (SBDD). Existing generative approaches, however, often rely on costly post-hoc processing during Sampling or require carefully curated datasets during training, yet still achieve modest gains. These limitations are especially pronounced in multi-objective settings, where...