Fig. 5: Atomic attention distributions in OmniMol compared to specialized models. | Nature Communications

Fig. 5: Atomic attention distributions in OmniMol compared to specialized models.

From: Unified and explainable molecular representation learning for imperfectly annotated data from the hypergraph view

Fig. 5

For each endpoint, three representative molecules demonstrate OmniMol’s ability to identify task-relevant structural features. Color intensity represents attention values, with darker colors indicating higher attention values. Reference methods: BayeshERG65, Pred-hERG75, HergSPred28, Walter et al.76, VenomPred2.077, CarcGC78, IDL-PPBopt79, Pred-skin 3.080. Abbreviations: hERG = human Ether-á-go-go-Related Gene, this refers to hERG inhibition, Ames = Ames mutagenicity test, H-HT = Human Hepatotoxicity, DILI = Drug-Induced Liver Injury, ROA = Rat Oral Acute Toxicity, EC = Eye Corrosion, EI = Eye Irritation, PPB = Plasma Protein Binding, SkinSen = Skin Sensitization. For more details on the endpoints, please refer to Supplementary Table 6.

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