Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline Materials. - Shengchao Liu; Weitao Du; Yanjing Li; Zhuoxinran Li; Zhiling Zheng; Chenru Duan; Zhi-Ming Ma; Omar Yaghi; Animashree Anandkumar; Christian Borgs; Jennifer T. Chayes; Hongyu Guo; et al. (NeurIPS, 2023)

A Multi-Grained Symmetric Differential Equation Model for Learning Protein-Ligand Binding Dynamics. - Shengchao Liu; Weitao Du; Yanjing Li; Zhuoxinran Li; Vignesh C. Bhethanabotla; Nakul Rampal; Omar Yaghi; Christian Borgs; Anima Anandkumar; Hongyu Guo; Jennifer T. Chayes (CoRR, 2024)

Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design. - Shengchao Liu; Divin Yan; Weitao Du; Weiyang Liu; Zhuoxinran Li; Hongyu Guo; Christian Borgs; Jennifer T. Chayes; Anima Anandkumar (CoRR, 2024)

Unsupervised Discovery of Steerable Factors When Graph Deep Generative Models Are Entangled. - Shengchao Liu; Chengpeng Wang; Jiarui Lu; Weili Nie; Hanchen Wang 002; Zhuoxinran Li; Bolei Zhou; Jian Tang 005 (Trans. Mach. Learn. Res., 2024)

A text-guided protein design framework. - Shengchao Liu; Yanjing Li; Zhuoxinran Li; Anthony Gitter; Yutao Zhu 001; Jiarui Lu; Zhao Xu 005; Weili Nie; Arvind Ramanathan; Chaowei Xiao; Jian Tang 005; Hongyu Guo; et al. (Nat. Mac. Intell., 2025)