"Slim" Benchmark Sets for Faster Method Development.

IF 5.7 1区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Chemical Theory and Computation Pub Date : 2025-06-16 DOI:10.1021/acs.jctc.5c00512

Tim Gould, Stefan Vuckovic

引用次数: 0

Abstract

The construction of large benchmark sets has accelerated advancement of quantum chemistry methods, especially in density functional theory and lower-cost methods. However, these large benchmark sets can be unsuitable for cutting-edge method development, because research codes developed for fundamentally new approaches are often inefficient and may consequently struggle to handle large molecules. Here, we introduce Slim benchmark sets that are designed to 'summarize' the statistics of larger (in number and size of molecules) counterparts, but have the advantage that molecules are restricted in size (to 5, 16, and 20 atoms) and may therefore be treated by inefficient implementations. Remarkably, our 16 and 20 atom Slim sets effectively summarize reactions involving much larger numbers of atoms. They thereby allow data-driven methodologies to be exploited in the early stages of cutting-edge method development.

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“精简”基准集，实现更快的方法开发。

大型基准集的建立加速了量子化学方法的发展，特别是在密度泛函理论和低成本方法方面。然而，这些大型基准集可能不适合前沿方法的开发，因为为基本新方法开发的研究代码通常效率低下，因此可能难以处理大分子。在这里，我们介绍Slim基准集，这些基准集旨在“总结”更大的（分子的数量和大小）对应的统计数据，但其优点是分子的大小受到限制（5、16和20个原子），因此可能会被低效的实现所处理。值得注意的是，我们的16和20个原子的Slim集有效地总结了涉及更多原子数量的反应。因此，它们允许在前沿方法开发的早期阶段利用数据驱动的方法。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Chemical Theory and Computation 化学-物理：原子、分子和化学物理

CiteScore

9.90

自引率

16.40%

发文量

568

审稿时长

1 months

期刊介绍： The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.