Feb. 13, 2024, 5:42 a.m. | Taojie Kuang Pengfei Liu Zhixiang Ren

cs.LG updates on arXiv.org arxiv.org

The precise prediction of molecular properties is essential for advancements in drug development, particularly in virtual screening and compound optimization. The recent introduction of numerous deep learning-based methods has shown remarkable potential in enhancing molecular property prediction (MPP), especially improving accuracy and insights into molecular structures. Yet, two critical questions arise: does the integration of domain knowledge augment the accuracy of molecular property prediction and does employing multi-modal data fusion yield more precise results than unique data source methods? To …

accuracy cs.ce cs.lg deep learning development domain domain knowledge drug development impact insights intelligent introduction knowledge optimization prediction property q-bio.bm screening survey virtual

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