8 citations · 11 across the 13 of their papers we have counts for
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cs.LG2025★ 1 cited
Generating 3D Binding Molecules Using Shape-Conditioned Diffusion Models with Guidance
Ziqi Chen, Bo Peng, Tianhua Zhai +2
Drug development is a critical but notoriously resource- and time-consuming process. In this manuscript, we develop a novel generative artificial intelligence (genAI) method DiffSM…
cs.LG2023★ 8 cited
Shape-conditioned 3D Molecule Generation via Equivariant Diffusion Models
Ziqi Chen, Bo Peng, Srinivasan Parthasarathy +1
Ligand-based drug design aims to identify novel drug candidates of similar shapes with known active molecules. In this paper, we formulated an in silico shape-conditioned molecule…