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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…