Fig. 5: Analysis of model interpretability and practicality. | Nature Communications

Fig. 5: Analysis of model interpretability and practicality.

From: ToxACoL: an endpoint-aware and task-focused compound representation learning paradigm for acute toxicity assessment

Fig. 5

a and b The t-SNE visualization of top-level embeddings learned by ToxACoL concerning various acute toxic endpoints. Here, ToxACoL was trained using four-fold data of the 59-endpoint acute toxicity dataset, and the displayed compounds are all from the remaining test fold. The darker the dot’s color, the greater its toxicity intensity. Visualization of single endpoints (a) and multiple endpoints belonging to the same species (b). c Several compound examples of structural alerts discovered by ToxACoL from the high-toxicity clusters at different endpoints, including quaternary ammonium cation, aromatic nitro, and halogenated dibenzodioxin, which have been highlighted by masks.

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