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q-bio.QM2025
Exploring Multi-Objective Trade-offs in Reference Compound Selection for Validation Studies of Toxicity Assays
Yohei Ohto, Tadahaya Mizuno, Yasuhiro Yoshikai +2
In chemical safety assessment, validation studies rely on reference compound lists to evaluate the applicability of alternative methods prior to regulatory acceptance. These lists…
q-bio.QM2025★ 2 cited
Molecular notation can act as a shortcut in AI benchmark evaluation
Yosuke Kikuchi, Yasuhiro Yoshikai, Shumpei Nemoto +4
High predictive accuracy does not necessarily mean that an AI model relies on information relevant to its scientific task. Molecular prediction illustrates this concern: the same m…