Target context boosts performance in scarce-data regimes when fused properly via FiLM but degrades results under distribution shift, while standard molecular benchmarks suffer from severe leakage and trivial baselines.
LIT-PCBA: An unbiased data set for machine learning and virtual screening.Journal of Chemical Information and Modeling, 60 (9):4263–4273,
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When Does Context Help? A Systematic Study of Target-Conditional Molecular Property Prediction
Target context boosts performance in scarce-data regimes when fused properly via FiLM but degrades results under distribution shift, while standard molecular benchmarks suffer from severe leakage and trivial baselines.