Showing cs.LGShow all
2 papers · 1 filter
cs.LG2026
Generating Developable 3D Molecules via Pocket-Conditioned Diffusion and Property-Aware Optimization
Ruoxi Gao, Jiangweizhi Peng, Ziqi Chen +10
Drug discovery and development is time-consuming and resource-intensive, motivating computational approaches such as diffusion models for de novo drug design. Many such models foll…
cs.LG2024
Inference-Time Alignment of Diffusion Models with Direct Noise Optimization
Zhiwei Tang, Jiangweizhi Peng, Jiasheng Tang +3
In this work, we focus on the alignment problem of diffusion models with a continuous reward function, which represents specific objectives for downstream tasks, such as increasing…