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

Kabylda, Adil; Frank, J Thorben; Suárez-Dou, Sergio; Khabibrakhmanov, Almaz; Medrano Sandonas, Leonardo; Unke, Oliver T; Chmiela, Stefan; Müller, Klaus-Robert; Tkatchenko, Alexandre

Crash testing machine learning force fields for molecules, materials, and interfaces: molecular dynamics in the TEA challenge 2023

碰撞测试机器学习力场在分子、材料和界面中的应用:TEA 2023挑战赛中的分子动力学

Poltavsky, Igor; Puleva, Mirela; Charkin-Gorbulin, Anton; Fonseca, Grégory; Batatia, Ilyes; Browning, Nicholas J; Chmiela, Stefan; Cui, Mengnan; Frank, J Thorben; Heinen, Stefan; Huang, Bing; Käser, Silvan; Kabylda, Adil; Khan, Danish; Müller, Carolin; Price, Alastair J A; Riedmiller, Kai; Töpfer, Kai; Ko, Tsz Wai; Meuwly, Markus; Rupp, Matthias; Csányi, Gábor; Anatole von Lilienfeld, O; Margraf, Johannes T; Müller, Klaus-Robert; Tkatchenko, Alexandre

Crash testing machine learning force fields for molecules, materials, and interfaces: model analysis in the TEA Challenge 2023

分子、材料和界面的碰撞测试机器学习力场:TEA Challenge 2023 中的模型分析

Poltavsky, Igor; Charkin-Gorbulin, Anton; Puleva, Mirela; Fonseca, Grégory; Batatia, Ilyes; Browning, Nicholas J; Chmiela, Stefan; Cui, Mengnan; Frank, J Thorben; Heinen, Stefan; Huang, Bing; Käser, Silvan; Kabylda, Adil; Khan, Danish; Müller, Carolin; Price, Alastair J A; Riedmiller, Kai; Töpfer, Kai; Ko, Tsz Wai; Meuwly, Markus; Rupp, Matthias; Csányi, Gábor; von Lilienfeld, O Anatole; Margraf, Johannes T; Müller, Klaus-Robert; Tkatchenko, Alexandre

Analyzing Atomic Interactions in Molecules as Learned by Neural Networks

利用神经网络学习分析分子中的原子相互作用

Esders, Malte; Schnake, Thomas; Lederer, Jonas; Kabylda, Adil; Montavon, Grégoire; Tkatchenko, Alexandre; Müller, Klaus-Robert

Efficient interatomic descriptors for accurate machine learning force fields of extended molecules

用于扩展分子精确机器学习力场的高效原子间描述符

Kabylda, Adil; Vassilev-Galindo, Valentin; Chmiela, Stefan; Poltavsky, Igor; Tkatchenko, Alexandre

Author Correction: Efficient interatomic descriptors for accurate machine learning force fields of extended molecules

作者更正:用于扩展分子精确机器学习力场的高效原子间描述符

Kabylda, Adil; Vassilev-Galindo, Valentin; Chmiela, Stefan; Poltavsky, Igor; Tkatchenko, Alexandre

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

Chmiela, Stefan; Vassilev-Galindo, Valentin; Unke, Oliver T; Kabylda, Adil; Sauceda, Huziel E; Tkatchenko, Alexandre; Müller, Klaus-Robert

Network Pharmacology with Experimental Investigation of the Mechanisms of Rhizoma Polygonati against Prostate Cancer with Additional Herbzymatic Activity

网络药理学与实验研究黄连抗前列腺癌的机制及其额外的草药酶活性

Kazybay, Bexultan; Sun, Qinglei; Dukenbayev, Kanat; Nurkesh, Ayan Amantaiuly; Xu, Na; Kutzhanova, Aidana; Razbekova, Madina; Kabylda, Anar; Yang, Qing; Wang, Qian; Ma, Cuiping; Xie, Yingqiu

Generation of particle assemblies mimicking enzymatic activity by processing of herbal food: the case of rhizoma polygonati and other natural ingredients in traditional Chinese medicine

通过加工草药食品产生模拟酶活性的粒子组装体:以黄精和中药中的其他天然成分为例

Enrico Benassi, Haiyan Fan, Qinglei Sun, Kanat Dukenbayev, Qian Wang, Ainur Shaimoldina, Aigerim Tassanbiyeva, Lazzat Nurtay, Ayan Nurkesh, Aidana Kutzhanova, Chenglin Mu, Adilet Dautov, Madina Razbekova, Anar Kabylda, Qing Yang, Ziye Li, Amr Amin, Xugang Li, Yingqiu Xie