Open access
Aug 2026
In-Context Learning Meets Small Molecule Property Prediction: Benchmarking Novel Machine Learning Approaches.
This study comprehensively benchmarked these methods for predicting the properties of small organic molecules and showed that TFM consistently outperform XGBoost, CatBoost, multilayer perceptrons, and other descriptor-based methods, even with careful hyperparameter selection for the baselines.
D. Matyushin, A. Sholokhova
· Journal of Chemical Informat... · 0 citations