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Thijs Stuyver

Universite PSL

30H指数
113论文数
3.1K被引数
收录论文 48
发表时间
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Reaction Enumeration Based on NBO-Informed Molecular Graphs基于NBO信息分子图的反应枚举
errJournal of Computational Chemistry
IF4.8
err2026-08-14
err0
errOAAI
errJavier E. Alfonso-Ramos; Thijs Stuyver
err分享
err收藏
Leveraging Chemical Hidden-Space Representations Effectively in Bayesian Optimization for Experiment Design through Dimension-Aware Hyperpriors通过维度感知超先验有效利用化学隐空间表示进行实验设计的贝叶斯优化
errJournal of Chemical Theory and Computation
IF5.5
err2026-05-15
err0
PREAI
errGuanming Chen; Maximilian Fleck; Thijs Stuyver
err分享
err收藏
The Future of Foundation Machine Learning Potentials and DFT in Homogeneous Catalysis: Competition or Synergy?基础机器学习与DFT在均相催化中的未来：竞争还是协同？
errChemistry - A European Journal
IF3.7
err2026-04-18
err0
errOAAI
errMaxime Ferrer; Julen Munarriz; Thijs Stuyver; Ruben Laplaza
err分享
err收藏
Revisiting the Maximum Hardness Principle: A Quantitative Analysis on Reaction Datasets重新审视最大硬度原理：对反应数据集的定量分析
errJournal of Computational Chemistry
IF4.8
err2026-04-08
err0
PREAI
errAshima Bajaj; Farnaz Heidar-Zadeh; Thijs Stuyver; Scott Habershon; Paul W.Ayers; Frank De Proft
err分享
err收藏
Screening Diels-Alder reaction space to identify candidate reactions for self-healing polymer applications筛选狄尔斯-阿尔德反应空间，以识别适用于自修复聚合物应用的候选反应
errDigital Discovery
IF5.6
err2025-10-20
err0
errOAAI
errMaxime FERRER; Bowen Deng; Javier Emilio Alfonso Ramos; Thijs Stuyver
err分享
err收藏
Harnessing Surrogate Models for Data-efficient Predictive Chemistry: Descriptors vs. Learned Hidden Representations利用代理模型进行高效数据预测化学：描述符与学习到的隐藏表示
errDigital Discovery
IF5.6
err2025-09-22
err0
errOAAI
errGuanming Chen; Thijs Stuyver
err分享
err收藏
What Can be Learned From the Electrostatic Environments Within Nitrogenase Enzymes?从氮酶中的静电环境中可以学到什么？
errChemistry – A European Journal
IF0
err2025-06-27
err0
errOAAI
errThijs Stuyver; Olena Protsenko; Davide Avagliano; Thomas Ward
err分享
err收藏
Improving the Reliability of, and Confidence in, DFT Functional Benchmarking through Active Learning通过主动学习提高DFT功能基准测试的可靠性和信心
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-02-02
err0
PREAI
errAlfonso-Ramos, Javier E.; Adamo, Carlo; Bremond, Eric; Stuyver, Thijs
err分享
err收藏
Graph-Based Deep Learning Models for Thermodynamic Property Prediction: The Interplay between Target Definition, Data Distribution, Featurization, and Model Architecture
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-01-09
err0
PREAI
errDeng, Bowen; Stuyver, Thijs
err分享
err收藏
TS-tools: Rapid and automated localization of transition states based on a textual reaction SMILES input
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2024-06-08
err0
errOAAI
errStuyver, Thijs
err分享
err收藏
Data-Efficient, Chemistry-Aware Machine Learning Predictions of Diels-Alder Reaction Outcomes
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2024-06-01
err1
PREAI
errKeto, Angus; Guo, Taicheng; Underdue, Morgan; Stuyver, Thijs; Coley, Connor W.; Zhang, Xiangliang; Krenske, Elizabeth H.; Wiest, Olaf
err分享
err收藏
Repurposing quantum chemical descriptor datasets for on-the-fly generation of informative reaction representations: application to hydrogen atom transfer reactions
errDIGITAL DISCOVERY
IF5.6
err2024-01-01
err1
errOAAI
errAlfonso-Ramos, Javier E.; Neeser, Rebecca M.; Stuyver, Thijs
err分享
err收藏
Combining component screening, machine learning and molecular engineering for the design of high-performance inverted perovskite solar cells将组件筛选，机器学习和分子工程相结合，用于高性能倒置钙钛矿太阳能电池的设计
errENERGY & ENVIRONMENTAL SCIENCE
IF30.8
err2024-01-01
err3
PREAI
errZhang, Boxue; Zeng, Huaibiao; Yin, Haomiao; Zheng, Daming; Wan, Zhongquan; Jia, Chunyang; Stuyver, Thijs; Luo, Junsheng; Pauporte, Thierry
err分享
err收藏
Designed Local Electric Fields-Promising Tools for Enzyme Engineering设计的局部电场-酶工程的有希望的工具
errJACS AU
IF8.7
err2023-12-01
err10
errOAAI
errSiddiqui, Shakir Ali; Stuyver, Thijs; Shaik, Sason; Dubey, Kshatresh Dutta
err分享
err收藏
Comment on 'Physics-based representations for machine learning properties of chemical reactions'
errMACHINE LEARNING-SCIENCE AND TECHNOLOGY
IF4.6
err2023-10-06
err7
errOAAI
errSpiekermann, Kevin A.; Stuyver, Thijs; Pattanaik, Lagnajit; Green, William H.
err分享
err收藏
Combining Molecular Quantum Mechanical Modeling and Machine Learning for Accelerated Reaction Screening and Discovery结合分子量子力学建模和机器学习加速反应筛选和发现
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2023-09-14
err5
PREAI
errCasetti, Nicholas; Alfonso-Ramos, Javier E.; Coley, Connor W.; Stuyver, Thijs
err分享
err收藏
Voltage-driven control of single-molecule keto-enol equilibrium in a two-terminal junction system两端结系统中单分子酮-烯醇平衡的电压驱动控制
errNATURE COMMUNICATIONS
IF15.7
err2023-06-20
err18
errOAAI
errTang, Chun; Stuyver, Thijs; Lu, Taige; Liu, Junyang; Ye, Yiling; Gao, Tengyang; Lin, Luchun; Zheng, Jueting; Liu, Wenqing; Shi, Jia; Shaik, Sason; Xia, Haiping; Hong, Wenjing
err分享
err收藏
Machine Learning-Guided Computational Screening of New Candidate Reactions with High Bioorthogonal Click Potential
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2023-04-04
err16
errOAAI
errStuyver, Thijs; Coley, Connor W. W.
err分享
err收藏
Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery
errCHEMICAL SCIENCE
IF7.4
err2023-01-01
err47
errOAAI
errTu, Zhengkai; Stuyver, Thijs; Coley, Connor W. W.
err分享
err收藏
Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-02-22
err51
errOAAI
errStuyver, Thijs; Coley, Connor W.
err分享
err收藏

研究方向

暂时未获取到该数据
合作学者
合作期刊
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Roald Hoffmann
H 指数: 131 · 论文数: 1.0K
S
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H 指数: 110 · 论文数: 807
C
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H 指数: 87 · 论文数: 584
W
William H. Green
H 指数: 85 · 论文数: 1.1K
P
Paul W. Ayers
H 指数: 76 · 论文数: 518
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