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.· The international journal of...· 0 citations
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
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.· Neural Information Processin...· 14 citations· ⚡1
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