Du, Weitao
- Structure-based Drug Design with Equivariant Diffusion Models
2022/10/24 by Arne Schneuing, Charles B. Harris, Schneuing, Arne +22 · 40 citations
Computer Science · Medicine · Biochemistry, Genetics and Molecular Biology · #Computational Drug Discovery Methods #Monoclonal and Polyclonal Antibodies Research #Cancer-related gene regulation
- SE(3) Equivariant Graph Neural Networks with Complete Local Frames
2021/10/26 by Du, Weitao, Zhang, He, Du, Yuanqi +4 · 4 citations
#Applied Physics (physics.app-ph) #Artificial Intelligence (cs.AI) #Computational Engineering #Differential Geometry (math.DG) #FOS: Computer and information sciences #FOS: Mathematics #FOS: Physical sciences #Finance #Machine Learning (cs.LG) #and Science (cs.CE)
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining
2023/05/28 by Liu, Shengchao, Du, Weitao, Ma, Zhiming +2 · 4 citations
#Artificial Intelligence (cs.AI) #Biomolecules (q-bio.BM) #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG)
- A new perspective on building efficient and expressive 3D equivariant graph neural networks
2023/04/07 by Weitao Du, Yuanqi Du, Du, Weitao +13 · 3 citations
Computer Science · Materials Science · #Advanced Graph Neural Networks #Artificial Intelligence (cs.AI) #FOS: Computer and information sciences #Graph Theory and Algorithms #Machine Learning (cs.LG) #Machine Learning in Materials Science
- Molecule Joint Auto-Encoding: Trajectory Pretraining with 2D and 3D Diffusion
2023/12/06 by Weitao Du, Jiujiu Chen, Du, Weitao +7 · 2 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Computer Science · #Analytical Chemistry and Chromatography #Artificial Intelligence (cs.AI) #Biomolecules (q-bio.BM) #Chemical Synthesis and Analysis #Computational Drug Discovery Methods #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG)
- A Multi-Grained Symmetric Differential Equation Model for Learning Protein-Ligand Binding Dynamics
2024/01/26 by Liu, Shengchao, Du, Weitao, Xu, Hannan +8 · 2 citations
#Artificial Intelligence (cs.AI) #Biomolecules (q-bio.BM) #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Quantitative Methods (q-bio.QM)
- Reflecting brownian motion and the gauss-bonnet-chern theorem
2021/06/21 by Weitao Du, Elton P. Hsu, Du, Weitao +1 · 1 citation
Mathematics · Computer Science · #Geometric Analysis and Curvature Flows #Topological and Geometric Data Analysis #Mathematical Dynamics and Fractals
- AlphaNet: Scaling Up Local-frame-based Atomistic Interatomic Potential
2025/01/13 by Yin, Bangchen, Wang, Jiaao, Du, Weitao +9 · 3 citations
#FOS: Computer and information sciences #Machine Learning (cs.LG)
- Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline Materials
2023/06/15 by Liu, Shengchao, Du, Weitao, Li, Yanjing +10 · 1 citation
#Chemical Physics (physics.chem-ph) #FOS: Biological sciences #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Quantitative Methods (q-bio.QM)
- InertialAR: Autoregressive 3D Molecule Generation with Inertial Frames
2025/10/31 by Haorui Li, Weitao Du, Li, Haorui +7 · 2 citations
#cs.LG #cs.AI