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Towards Global Feasibility Prediction and Robustness Estimation of Organic Chemical Reactions with High Throughput Experimentation Data and Bayesian Deep Learning

Haowen Zhong, Yilan Liu, Haibin Sun, Yuru Liu, Rentao Zhang, Baochen Li, Yi Yang, Yuqing Huang, Fei Yang, Frankie Mak, Klement Foo, Sen Lin, Tianshu Yu, Peng Wang, Xiaoxue Wang

Version 1 posted 01 August 2024

179

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Energy

Working Paper

Impact of Fluorination Degree of Ether-Based Electrolyte Solvent on Li-metal Battery Performance

Yangju Lin, Zhiao Yu, Weilai Yu, Sheng-Lun Liao, Zhuojun Huang, Yuelang Chen, Elizabeth Zhang, Jian Qin, Yi Cui, Zhenan Bao

Version 1 posted 19 July 2023

1,891

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Theoretical and Computational Chemistry

Working Paper

DSDPFlex: An Improved Flexible-Receptor Docking Method with GPU Acceleration

Chengwei Dong, YuPeng Huang, Xiaohan Lin, Hong Zhang, Yi Qin Gao

Version 2 posted 08 December 2023

373

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Organic Chemistry

Working Paper

Organic Nanosynthesis of Ancient Windmill-like Window Gridarenes at Molecular Scale

Ying Wei, Quanyou Feng, Hui Liu, Xiuling Wang, Dongqing Lin, Fengning Guo, Changjin Ou, Songlin Xie, Mingdong Yi, Linghai Xie, Wei Huang

Version 1 posted 02 July 2018

408

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Organic Chemistry

Working Paper

Predicting Three-Component Reaction Outcomes from 40k Miniaturized Reactant Combinations

Julian Götz, Euan Richards, Iain Stepek, Yu Takahashi, Yi-Lin Huang, Louis Bertschi, Bertran Rubi, Jeffrey Bode

Version 1 posted 13 May 2024

1,184

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Theoretical and Computational Chemistry

Working Paper

Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning

Xiaohan Lin, Yijie Xia, Yupeng Huang, Shuo Liu, Jun Zhang, Yi Qin Gao

Version 2 posted 18 June 2024

467

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Energy

Working Paper

Hyperconjugation-Controlled Molecular Conformation Weakens Lithium-Ion Solvation and Stabilizes Lithium Metal Anode

Yuelang Chen, Sheng-Lun Liao, Huaxin Gong, Zewen Zhang, Zhuojun Huang, Sang Cheol Kim, Elizabeth Zhang, Hao Lyu, Weilai Yu, Yangju Lin, Philaphon Sayavong, Yi Cui, Jian Qin, Zhenan Bao

Version 1 posted 09 August 2024

723

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7 results in Yi-Lin Huang in Authors: Yi-Lin Huang

Towards Global Feasibility Prediction and Robustness Estimation of Organic Chemical Reactions with High Throughput Experimentation Data and Bayesian Deep Learning

Impact of Fluorination Degree of Ether-Based Electrolyte Solvent on Li-metal Battery Performance

DSDPFlex: An Improved Flexible-Receptor Docking Method with GPU Acceleration

Organic Nanosynthesis of Ancient Windmill-like Window Gridarenes at Molecular Scale

Predicting Three-Component Reaction Outcomes from 40k Miniaturized Reactant Combinations

Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning

Hyperconjugation-Controlled Molecular Conformation Weakens Lithium-Ion Solvation and Stabilizes Lithium Metal Anode

7 results in Authors: Yi-Lin Huang