Machine learning-aided generative molecular designYuanqi Du, Tom L. Blundell, Yingheng Wang et al.|Nature Machine Intelligence|2024Cited by 142
Accurate transition state generation with an object-aware equivariant elementary reaction diffusion modelChenru Duan, Heather J. Kulik, Yuanqi Du et al.|Nature Computational Science|2023Cited by 76
Optimal transport for generating transition states in chemical reactionsChenru Duan, Heather J. Kulik, Yuanqi Du et al.|Nature Machine Intelligence|2025Cited by 26
The rise of generative AI for metal-organic framework design and synthesisChenru Duan, Zhiling Zheng, Yuanqi Du et al.|Matter|2026Cited by 4