1 citations · 2 across the 4 of their papers we have counts for
3 papers · 1 filter
An open benchmark for machine learning-based polymer property prediction
Robert W. Learsch, Nicholas Liesen, Daniel S. Levine +2
Polymer property prediction lacks open, standardized benchmarks that enable rigorous comparison of machine-learning methods, with existing resources covering only a narrow fraction…
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…
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…