日期 影响因子
日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:
–

Molecular Simulations with a Pretrained Neural Network and Universal Pairwise Force Fields

利用预训练神经网络和通用成对力场进行分子模拟

期刊:Journal of the American Chemical Society
影响因子:15.6
doi:10.1021/jacs.5c09558
Kabylda, Adil; Frank, J Thorben; Suárez-Dou, Sergio; Khabibrakhmanov, Almaz; Medrano Sandonas, Leonardo; Unke, Oliver T; Chmiela, Stefan; Müller, Klaus-Robert; Tkatchenko, Alexandre
发表日期：2025
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The QCML dataset, Quantum chemistry reference data from 33.5M DFT and 14.7B semi-empirical calculations

QCML数据集，包含来自3350万个DFT计算和147亿个半经验计算的量子化学参考数据。

期刊:Scientific Data
影响因子:6.9
doi:10.1038/s41597-025-04720-7
Ganscha, Stefan; Unke, Oliver T; Ahlin, Daniel; Maennel, Hartmut; Kashubin, Sergii; Müller, Klaus-Robert
发表日期：2025
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Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments

利用机器学习量子力学力场，基于多种化学片段训练的生物分子动力学

期刊:Science Advances
影响因子:12.5
doi:10.1126/sciadv.adn4397
Unke, Oliver T; Stöhr, Martin; Ganscha, Stefan; Unterthiner, Thomas; Maennel, Hartmut; Kashubin, Sergii; Ahlin, Daniel; Gastegger, Michael; Medrano Sandonas, Leonardo; Berryman, Joshua T; Tkatchenko, Alexandre; Müller, Klaus-Robert
发表日期：2024
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Accurate global machine learning force fields for molecules with hundreds of atoms

针对包含数百个原子的分子，构建精确的全局机器学习力场

期刊:Science Advances
影响因子:12.5
doi:10.1126/sciadv.adf0873
Chmiela, Stefan; Vassilev-Galindo, Valentin; Unke, Oliver T; Kabylda, Adil; Sauceda, Huziel E; Tkatchenko, Alexandre; Müller, Klaus-Robert
发表日期：2023
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Automatic identification of chemical moieties

自动识别化学基团

期刊:Physical Chemistry Chemical Physics
影响因子:2.9
doi:10.1039/d3cp03845a
Lederer, Jonas; Gastegger, Michael; Schütt, Kristof T; Kampffmeyer, Michael; Müller, Klaus-Robert; Unke, Oliver T
发表日期：2023
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Machine Learning Force Fields

机器学习力场

期刊:Chemical Reviews
影响因子:55.8
doi:10.1021/acs.chemrev.0c01111
Unke, Oliver T; Chmiela, Stefan; Sauceda, Huziel E; Gastegger, Michael; Poltavsky, Igor; Schütt, Kristof T; Tkatchenko, Alexandre; Müller, Klaus-Robert
发表日期：2021
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SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects

SpookyNet：利用电子自由度和非局域效应学习力场

期刊:Nature Communications
影响因子:15.7
doi:10.1038/s41467-021-27504-0
Unke, Oliver T; Chmiela, Stefan; Gastegger, Michael; Schütt, Kristof T; Sauceda, Huziel E; Müller, Klaus-Robert
发表日期：2021
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Cardiovascular resistance to thrombosis in 13-lined ground squirrels

十三线地松鼠的心血管抗血栓能力

期刊:Journal of Comparative Physiology B-Biochemical Systems and Environmental Physiology
影响因子:1.7
doi:10.1007/s00360-018-1186-x
Alison Bonis, Leah Anderson, Gaëlle Talhouarne, Emily Schueller, Jenna Unke, Catherine Krus, Jordan Stokka, Anna Koepke, Brittany Lehrer, Anthony Schuh, Jeremiah J Andersen, Scott Cooper
信号转导
发表日期：2019
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Nonadiabatic effects in electronic and nuclear dynamics

电子和核动力学中的非绝热效应

期刊:Structural Dynamics-Us
影响因子:2.3
doi:10.1063/1.4996816
Bircher, Martin P; Liberatore, Elisa; Browning, Nicholas J; Brickel, Sebastian; Hofmann, Cornelia; Patoz, Aurélien; Unke, Oliver T; Zimmermann, Tomáš; Chergui, Majed; Hamm, Peter; Keller, Ursula; Meuwly, Markus; Woerner, Hans-Jakob; Vaníček, Jiří; Rothlisberger, Ursula
发表日期：2017
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