"3d molecular generation" Papers

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GDiffRetro: Retrosynthesis Prediction with Dual Graph Enhanced Molecular Representation and Diffusion Generation

Shengyin Sun, Wenhao Yu, Yuxiang Ren et al.

AAAI 2025paperarXiv:2501.08001
7
citations

ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design

Keir Adams, Kento Abeywardane, Jenna Fromer et al.

ICLR 2025arXiv:2411.04130
8
citations

Structure-based drug design by denoising voxel grids

Pedro O. Pinheiro, Arian Jamasb, Omar Mahmood et al.

ICML 2024arXiv:2405.03961
23
citations