ResearchBenchmarksProperty Optimization on Pharmacokinetic and toxicity properties (AMES, BBBP, CYP3A4, DILI, HIA, PGP)Follow48.2AMES AccuracyHierVAE44.24845.27446.347.326May 18, 2025Evaluation ResultsMethodMethodLinksAMES AccuracyBBBP AccuracyCYP3A4 Performance ScoreDILI AccuracyHIA AccuracyPGP AccuracyAverage ImprovementHierVAEtraining_mode=fine-tun...training_mode=fine-tuned separately for each property2025.0548.266.41.253.199.764.310.5mCLMtraining_mode=instruct...training_mode=instruction-following setting2025.0544.485.21.453.798.9964.415