22 citations · 34 across the 8 of their papers we have counts for
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cs.LG2023★ 22 cited
Multi-channel learning for integrating structural hierarchies into context-dependent molecular representation
Yue Wan, Jialu Wu, Tingjun Hou +2
Reliable molecular property prediction is essential for various scientific endeavors and industrial applications, such as drug discovery. However, the data scarcity, combined with…
cs.LG2023★ 2 cited
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…
cs.LG2023★ 6 cited
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…