Electron density-based GPT for optimization and suggestion of host–guest binders (English)
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In:
Nature Computational Science
;
4
, 3
;
200-209
;
2024
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ISSN:
- Article (Journal) / Electronic Resource
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Title:Electron density-based GPT for optimization and suggestion of host–guest binders
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Additional title:Nat Comput Sci
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Contributors:Parrilla-Gutiérrez, Juan M. ( author ) / Granda, Jarosław M. ( author ) / Ayme, Jean-François ( author ) / Bajczyk, Michał D. ( author ) / Wilbraham, Liam ( author ) / Cronin, Leroy ( author )
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Published in:Nature Computational Science ; 4, 3 ; 200-209
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Publisher:
- New search for: Nature Publishing Group US
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Place of publication:New York
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Publication date:2024-03-01
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Size:10 pages
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ISSN:
-
DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Licence:
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Source:
Table of contents – Volume 4, Issue 3
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 145
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The increasing potential and challenges of digital twins| 2024
- 147
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The role of computational science in digital twinsWillcox, Karen / Segundo, Brittany et al. | 2024
- 150
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Recent achievements and conceptual challenges for urban digital twinsBettencourt, Luís M. A. et al. | 2024
- 154
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Digital twins of Earth and the computing challenge of human interactionBauer, Peter / Hoefler, Torsten / Stevens, Bjorn / Hazeleger, Wilco et al. | 2024
- 158
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Materials informatics heralds a collaborative futurePan, Jie et al. | 2024
- 161
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Enhancing discovery of host–guest bindersAvci, Gokay / Jelfs, Kim E. et al. | 2024
- 163
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Pushing the limits of OFDFT with neural networksHauser, Andreas W. et al. | 2024
- 165
-
Accelerating protein sensor optimization with machine learningDana, Hod et al. | 2024
- 167
-
Enabling comparative gene regulatory network analysis on single-cell data with SCORPION| 2024
- 169
-
Advancements and challenges of digital twins in industryTao, Fei / Zhang, He / Zhang, Chenyuan et al. | 2024
- 178
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Digital twins in mechanical and aerospace engineeringFerrari, Alberto / Willcox, Karen et al. | 2024
- 184
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Digital twins in medicineLaubenbacher, R. / Mehrad, B. / Shmulevich, I. / Trayanova, N. et al. | 2024
- 192
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Digital twins in city planningBatty, Michael et al. | 2024
- 200
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Electron density-based GPT for optimization and suggestion of host–guest bindersParrilla-Gutiérrez, Juan M. / Granda, Jarosław M. / Ayme, Jean-François / Bajczyk, Michał D. / Wilbraham, Liam / Cronin, Leroy et al. | 2024
- 210
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Overcoming the barrier of orbital-free density functional theory for molecular systems using deep learningZhang, He / Liu, Siyuan / You, Jiacheng / Liu, Chang / Zheng, Shuxin / Lu, Ziheng / Wang, Tong / Zheng, Nanning / Shao, Bin et al. | 2024
- 224
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Machine learning-guided engineering of genetically encoded fluorescent calcium indicatorsWait, Sarah J. / Expòsit, Marc / Lin, Sophia / Rappleye, Michael / Lee, Justin Daho / Colby, Samuel A. / Torp, Lily / Asencio, Anthony / Smith, Annette / Regnier, Michael et al. | 2024
- 237
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Population-level comparisons of gene regulatory networks modeled on high-throughput single-cell transcriptomics dataOsorio, Daniel / Capasso, Anna / Eckhardt, S. Gail / Giri, Uma / Somma, Alexander / Pitts, Todd M. / Lieu, Christopher H. / Messersmith, Wells A. / Bagby, Stacey M. / Singh, Harinder et al. | 2024