3 papers
cs.LG2025
Flow Along the K-Amplitude for Generative Modeling
Weitao Du, Shuning Chang, Jiasheng Tang +3
In this work, we propose a novel generative learning paradigm, K-Flow, an algorithm that flows along the -amplitude. Here, is a scaling parameter that organizes frequency ba…
cs.AI2025
GDiffRetro: Retrosynthesis Prediction with Dual Graph Enhanced Molecular Representation and Diffusion Generation
Shengyin Sun, Wenhao Yu, Yuxiang Ren +5
Retrosynthesis prediction focuses on identifying reactants capable of synthesizing a target product. Typically, the retrosynthesis prediction involves two phases: Reaction Center I…
q-bio.QM2024
Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design
Shengchao Liu, Divin Yan, Weitao Du +6
Artificial intelligence models have shown great potential in structure-based drug design, generating ligands with high binding affinities. However, existing models have often overl…