96 citations · 114 across the 4 of their papers we have counts for
4 papers
MolHF: A Hierarchical Normalizing Flow for Molecular Graph Generation
Yiheng Zhu, Zhenqiu Ouyang, Ben Liao +5
Molecular de novo design is a critical yet challenging task in scientific fields, aiming to design novel molecular structures with desired property profiles. Significant progress h…
Sample-efficient Multi-objective Molecular Optimization with GFlowNets
Yiheng Zhu, Jialu Wu, Chaowen Hu +4
Many crucial scientific problems involve designing novel molecules with desired properties, which can be formulated as a black-box optimization problem over the discrete chemical s…
Recent advances in artificial intelligence for retrosynthesis
Zipeng Zhong, Jie Song, Zunlei Feng +5
Retrosynthesis is the cornerstone of organic chemistry, providing chemists in material and drug manufacturing access to poorly available and brand-new molecules. Conventional rule-…
Root-aligned SMILES: A Tight Representation for Chemical Reaction Prediction
Zipeng Zhong, Jie Song, Zunlei Feng +6
Chemical reaction prediction, involving forward synthesis and retrosynthesis prediction, is a fundamental problem in organic synthesis. A popular computational paradigm formulates…