Weitao Du
- Structure-based Drug Design with Equivariant Diffusion Models
2022/10/24 by Arne Schneuing, Schneuing, Arne, Charles B. Harris +22 · 40 citations
Computer Science · Medicine · Biochemistry, Genetics and Molecular Biology · #Computational Drug Discovery Methods #Monoclonal and Polyclonal Antibodies Research #Cancer-related gene regulation
- 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)
- 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
- 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