ResearchBenchmarksToxicity Regression on LD50 Zhu (train-test)Toxicity Regression on LD50 Zhu (train-test)Follow0.78RMSESAE0.77480.80990.8450.8801Jun 22, 2026Evaluation resultsMethodMethodLinksRMSESAEPooling=MaxPooling=Max2026.060.78ECFPRadius=4Radius=42026.060.79SAEPooling=MeanPooling=Mean2026.060.8ECFPRadius=2Radius=22026.060.81MolFormerPooling=MeanPooling=Mean2026.060.81MolFormerPooling=MaxPooling=Max2026.060.83ECFPRadius=0Radius=02026.060.85PcDsDescription=Physicoche...Description=Physicochemical descriptors2026.060.91