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A. Hiszpanski

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#artificial intelligence Preprint Sep 2026

An open benchmark for machine learning-based polymer property prediction

Graph-based models provide the lowest errors in property prediction, retain their advantage across the evaluated training-set sizes, and remain robust to increasing repeat-unit complexity, according to the PolyBench26 benchmark.

Robert W. Learsch, Nicholas T. Liesen, Daniel S. Levine et al. · 0 citations

BOOM: Benchmarking Out-Of-distribution Molecular Property Predictions of Machine Learning Models

No existing model achieves strong generalization across all tasks: even the top-performing model exhibited an average OOD error 3x higher than in-distribution, so developing models with strong OOD generalization is a new frontier challenge in chemical ML.

Evan R. Antoniuk, Shehtab Zaman, Tal Ben-Nun et al. · 14 citations · ⚡1

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