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cs.LG2025
BOOM: Benchmarking Out-Of-distribution Molecular Property Predictions of Machine Learning Models
Evan R. Antoniuk, Shehtab Zaman, Tal Ben-Nun +10
Data-driven molecular discovery leverages artificial intelligence/machine learning (AI/ML) and generative modeling to filter and design novel molecules. Discovering novel molecules…
cs.LG2025
Active Learning Enables Generation of Molecules that Advance the Known Pareto Front
Evan R. Antoniuk, Peggy Li, Nathan Keilbart +3
Although generative models hold promise for discovering molecules with optimized desired properties, they often fail to suggest synthesizable molecules that improve upon the proper…