3 papers
cs.LG2026
Rigidity-Aware Geometric Pretraining for Protein Design and Conformational Ensembles
Zhanghan Ni, Yanjing Li, Zeju Qiu +4
Generative models have recently advanced protein design by learning the statistical regularities of natural structures. However, current approaches face three ke…
cs.LG2025
InertialAR: Autoregressive 3D Molecule Generation with Inertial Frames
Haorui Li, Weitao Du, Yuqiang Li +2
Transformer-based autoregressive models have emerged as a unifying paradigm across modalities such as text and images, but their extension to 3D molecule generation remains underex…
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…