Qing-Yi Cao

An Ensemble Graph-Transformer/Descriptor-Fusion Model with Uncertainty Diagnostics for Ternary Class Screening of Daphnia magna Acute Toxicity.

Accurately predicting the acute toxicity of chemicals to Daphnia magna is critical for environmental risk assessment. Yet, current deep learning models often exhibit limited generalization and overconfidence when processing out-of-distribution molecules, risking dangerous false-negative errors due to scarce training da...