Coupling complementary strategy to flexible graph neural network for quick discovery of coformer in diverse co-crystal materials
Author
Abstract
Suggested Citation
DOI: 10.1038/s41467-021-26226-7
Download full text from publisher
References listed on IDEAS
- Peter C. St. John & Yanfei Guan & Yeonjoon Kim & Seonah Kim & Robert S. Paton, 2020. "Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost," Nature Communications, Nature, vol. 11(1), pages 1-12, December.
- Marwin H. S. Segler & Mike Preuss & Mark P. Waller, 2018. "Planning chemical syntheses with deep neural networks and symbolic AI," Nature, Nature, vol. 555(7698), pages 604-610, March.
- Keith T. Butler & Daniel W. Davies & Hugh Cartwright & Olexandr Isayev & Aron Walsh, 2018. "Machine learning for molecular and materials science," Nature, Nature, vol. 559(7715), pages 547-555, July.
- Paul Raccuglia & Katherine C. Elbert & Philip D. F. Adler & Casey Falk & Malia B. Wenny & Aurelio Mollo & Matthias Zeller & Sorelle A. Friedler & Joshua Schrier & Alexander J. Norquist, 2016. "Machine-learning-assisted materials discovery using failed experiments," Nature, Nature, vol. 533(7601), pages 73-76, May.
- Peter C. John & Yanfei Guan & Yeonjoon Kim & Seonah Kim & Robert S. Paton, 2020. "Publisher Correction: Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost," Nature Communications, Nature, vol. 11(1), pages 1-3, December.
Citations
Citations are extracted by the CitEc Project, subscribe to its RSS feed for this item.
Cited by:
- Xin Chen & Kexin Wang & Jianfang Chen & Chao Wu & Jun Mao & Yuanpeng Song & Yijing Liu & Zhenhua Shao & Xuemei Pu, 2024. "Integrative residue-intuitive machine learning and MD Approach to Unveil Allosteric Site and Mechanism for β2AR," Nature Communications, Nature, vol. 15(1), pages 1-17, December.
Most related items
These are the items that most often cite the same works as this one and are cited by the same works as this one.- Yaxin Shi & Zhibin Guo & Qiang Fu & Xinyuan Shen & Zhongming Zhang & Wenjia Sun & Jinqiang Wang & Junliang Sun & Zizhu Zhang & Tong Liu & Zhen Gu & Zhibo Liu, 2023. "Localized nuclear reaction breaks boron drug capsules loaded with immune adjuvants for cancer immunotherapy," Nature Communications, Nature, vol. 14(1), pages 1-15, December.
- Jordan J. Winetrout & Krishan Kanhaiya & Joshua Kemppainen & Pieter J. in ‘t Veld & Geeta Sachdeva & Ravindra Pandey & Behzad Damirchi & Adri Duin & Gregory M. Odegard & Hendrik Heinz, 2024. "Implementing reactivity in molecular dynamics simulations with harmonic force fields," Nature Communications, Nature, vol. 15(1), pages 1-16, December.
- Xiaomin Shu & De Zhong & Qian Huang & Leitao Huan & Haohua Huo, 2023. "Site- and enantioselective cross-coupling of saturated N-heterocycles with carboxylic acids by cooperative Ni/photoredox catalysis," Nature Communications, Nature, vol. 14(1), pages 1-10, December.
- Li, Chong & Zhang, Zhenpeng & He, Li & Ye, Mingzhi & Ning, Hongbo & Shang, Yanlei & Shi, Jinchun & Luo, Sheng-Nian, 2022. "Experimental and kinetic modeling study on the ignition characteristics of methyl acrylate and vinyl acetate: Effect of CC double bond," Energy, Elsevier, vol. 245(C).
- Zhang, Jianyu & Lu, Wei, 2022. "Sparse data machine learning for battery health estimation and optimal design incorporating material characteristics," Applied Energy, Elsevier, vol. 307(C).
- Zhao, Jingyuan & Feng, Xuning & Wang, Junbin & Lian, Yubo & Ouyang, Minggao & Burke, Andrew F., 2023. "Battery fault diagnosis and failure prognosis for electric vehicles using spatio-temporal transformer networks," Applied Energy, Elsevier, vol. 352(C).
- Nathan J. Szymanski & Pragnay Nevatia & Christopher J. Bartel & Yan Zeng & Gerbrand Ceder, 2023. "Autonomous and dynamic precursor selection for solid-state materials synthesis," Nature Communications, Nature, vol. 14(1), pages 1-13, December.
- Keji Yu & Richard A. Dixon & Changqing Duan, 2022. "A role for ascorbate conjugates of (+)-catechin in proanthocyanidin polymerization," Nature Communications, Nature, vol. 13(1), pages 1-17, December.
- Han Li & Ruotian Zhang & Yaosen Min & Dacheng Ma & Dan Zhao & Jianyang Zeng, 2023. "A knowledge-guided pre-training framework for improving molecular representation learning," Nature Communications, Nature, vol. 14(1), pages 1-13, December.
- Li, Yi & Liu, Kailong & Foley, Aoife M. & Zülke, Alana & Berecibar, Maitane & Nanini-Maury, Elise & Van Mierlo, Joeri & Hoster, Harry E., 2019. "Data-driven health estimation and lifetime prediction of lithium-ion batteries: A review," Renewable and Sustainable Energy Reviews, Elsevier, vol. 113(C), pages 1-1.
- Jason Youn & Navneet Rai & Ilias Tagkopoulos, 2022. "Knowledge integration and decision support for accelerated discovery of antibiotic resistance genes," Nature Communications, Nature, vol. 13(1), pages 1-11, December.
- Naudé, Wim, 2020. "Artificial Intelligence against COVID-19: An Early Review," IZA Discussion Papers 13110, Institute of Labor Economics (IZA).
- Sarmad Dashti Latif & Ali Najah Ahmed, 2023. "A review of deep learning and machine learning techniques for hydrological inflow forecasting," Environment, Development and Sustainability: A Multidisciplinary Approach to the Theory and Practice of Sustainable Development, Springer, vol. 25(11), pages 12189-12216, November.
- Xinyu Chen & Shuaihua Lu & Qian Chen & Qionghua Zhou & Jinlan Wang, 2024. "From bulk effective mass to 2D carrier mobility accurate prediction via adversarial transfer learning," Nature Communications, Nature, vol. 15(1), pages 1-9, December.
- Seeram Ramakrishna & Tong-Yi Zhang & Wen-Cong Lu & Quan Qian & Jonathan Sze Choong Low & Jeremy Heiarii Ronald Yune & Daren Zong Loong Tan & Stéphane Bressan & Stefano Sanvito & Surya R. Kalidindi, 2019. "Materials informatics," Journal of Intelligent Manufacturing, Springer, vol. 30(6), pages 2307-2326, August.
- Niklas W. A. Gebauer & Michael Gastegger & Stefaan S. P. Hessmann & Klaus-Robert Müller & Kristof T. Schütt, 2022. "Inverse design of 3d molecular structures with conditional generative neural networks," Nature Communications, Nature, vol. 13(1), pages 1-11, December.
- Gang Wang & Shinya Mine & Duotian Chen & Yuan Jing & Kah Wei Ting & Taichi Yamaguchi & Motoshi Takao & Zen Maeno & Ichigaku Takigawa & Koichi Matsushita & Ken-ichi Shimizu & Takashi Toyao, 2023. "Accelerated discovery of multi-elemental reverse water-gas shift catalysts using extrapolative machine learning approach," Nature Communications, Nature, vol. 14(1), pages 1-12, December.
- Yuqiang Han & Xiaoyang Xu & Chang-Yu Hsieh & Keyan Ding & Hongxia Xu & Renjun Xu & Tingjun Hou & Qiang Zhang & Huajun Chen, 2024. "Retrosynthesis prediction with an iterative string editing model," Nature Communications, Nature, vol. 15(1), pages 1-16, December.
- Shingo Harada & Hiroki Takenaka & Tsubasa Ito & Haruki Kanda & Tetsuhiro Nemoto, 2024. "Valence-isomer selective cycloaddition reaction of cycloheptatrienes-norcaradienes," Nature Communications, Nature, vol. 15(1), pages 1-10, December.
- Huziel E. Sauceda & Luis E. Gálvez-González & Stefan Chmiela & Lauro Oliver Paz-Borbón & Klaus-Robert Müller & Alexandre Tkatchenko, 2022. "BIGDML—Towards accurate quantum machine learning force fields for materials," Nature Communications, Nature, vol. 13(1), pages 1-16, December.
Corrections
All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:nat:natcom:v:12:y:2021:i:1:d:10.1038_s41467-021-26226-7. See general information about how to correct material in RePEc.
If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.
If CitEc recognized a bibliographic reference but did not link an item in RePEc to it, you can help with this form .
If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.
For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Sonal Shukla or Springer Nature Abstracting and Indexing (email available below). General contact details of provider: http://www.nature.com .
Please note that corrections may take a couple of weeks to filter through the various RePEc services.