3 papers
q-bio.QM2026
Mixing Vector Model for Copolymer Inference via Mixed Integer Linear Programming
Jianshen Zhu, Raveena Rai, Taiyo Sohkawa +4
A novel two-phase molecule inference framework, mol-infer, has recently been developed to infer chemical graphs with prescribed abstract structures and desired property values thro…
cs.LG2025
Combining Graph Neural Networks and Mixed Integer Linear Programming for Molecular Inference under the Two-Layered Model
Jianshen Zhu, Naveed Ahmed Azam, Kazuya Haraguchi +2
Recently, a novel two-phase framework named mol-infer for inference of chemical compounds with prescribed abstract structures and desired property values has been proposed. The fra…
physics.chem-ph2025
Towards Environment-Sensitive Molecular Inference via Mixed Integer Linear Programming
Jianshen Zhu, Mao Takekida, Naveed Ahmed Azam +3
Traditional QSAR/QSPR and inverse QSAR/QSPR methods often assume that chemical properties are dictated by single molecules, overlooking the influence of molecular interactions and…