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Author

Evan R. Antoniuk

3 papers indexed here

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Sep 2026

EAIRA: Establishing a methodology for evaluating LLMs as scientific research assistants

Recent advancements have positioned AI, and particularly Large Language Models (LLMs) as transformative tools for scientific research, capable of addressing complex tasks that require reasoning, problem-solving, and decision-making. Their exceptional capabilities suggest their potential as scientific research assistant...

Franck Cappello, Sandeep Madireddy, Robert Underwood et al. · 0 citations
#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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