Tree Parzen estimator for global geometry optimization: A benchmark and database of experimental gas-phase structures of organic molecules,Journal of Computational Chemistry

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Tree Parzen estimator for global geometry optimization: A benchmark and database of experimental gas-phase structures of organic molecules
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2022-06-09 , DOI: 10.1002/jcc.26947
Nikolai Andreadi ₁ , Dmitry Zankov ₂ , Kirill Karpov _{1,

2} , Artem Mitrofanov _{1,

2}

Affiliation

Finding global and local minima on the potential energy surface is a key task for most studies in computational chemistry. Having a set of possible conformations for chemical structures and their corresponding energies, one can judge their chemical activity, understand the mechanisms of reactions, describe the formation of metal-ligand and ligand-protein complexes, and so forth. Despite the fact that the interest in various minima search algorithms in computational chemistry arose a while ago (during the formation of this science), new methods are still emerging. These methods allow to perform conformational analysis and geometry optimization faster, more accurately, or for more specific tasks. This article presents the application of a novel global geometry optimization approach based on the Tree Parzen Estimator method. For benchmarking, a database of small organic molecule geometries in the global minimum conformation was created, as well as a software package to perform the tests.

中文翻译：

用于全局几何优化的 Tree Parzen 估计器：有机分子实验气相结构的基准和数据库

在势能表面上寻找全局和局部最小值是大多数计算化学研究的关键任务。拥有一组可能的化学结构构象及其相应的能量，可以判断它们的化学活性，了解反应机理，描述金属-配体和配体-蛋白质复合物的形成等等。尽管不久前（在这门科学形成期间）对计算化学中的各种最小值搜索算法产生了兴趣，但新方法仍在不断涌现。这些方法允许更快、更准确或更具体地执行构象分析和几何优化。本文介绍了一种基于 Tree Parzen Estimator 方法的新型全局几何优化方法的应用。对于基准测试，

更新日期：2022-06-09

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