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MSR AI for Science

Density Functional Theory

Advancing the frontier of quantum chemistry by combining deep learning with Density Functional Theory (DFT) to unlock unprecedented accuracy and scalability in electronic structure simulations.

出版物

表示方法:

- Accurate and scalable exchange-correlation with deep learning
  
  Giulia Luise, Chin-Wei Huang, Thijs Vogels, Derk Kooi, Sebastian Ehlert, Stephanie Lanius, K.J.H. Giesbertz, Amir Karton, Deniz Gunceler, Megan Stanley, Wessel Bruinsma, Lin Huang, Xinran wei, Jose Garrido Torres, Abylay Katbashev, Rodrigo Chavez Zavaleta, Bálint Máté, Sékou-Oumar Kaba, Roberto Sordillo, Yingrong Chen, David B. Williams-Young, Christopher Bishop, Jan Hermann, Rianne van den Berg, Paola Gori-Giorgi
  
  June 2025
  
  PDF Preprint 動画 Access Access
- Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space
  
  Sebastian Ehlert, Jan Hermann, Thijs Vogels, Victor Garcia Satorras, Stephanie Lanius, Marwin Segler, Derk Kooi, Kenji Takeda, Chin-Wei Huang, Giulia Luise, Rianne van den Berg, Paola Gori-Giorgi, Amir Karton
  
  June 2025
  
  PDF Preprint 動画 Access

- Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space
  
  Sebastian Ehlert, Jan Hermann, Thijs Vogels, Victor Garcia Satorras, Stephanie Lanius, Marwin Segler, Derk Kooi, Kenji Takeda, Chin-Wei Huang, Giulia Luise, Rianne van den Berg, Paola Gori-Giorgi, Amir Karton
  
  June 2025
  
  PDF Preprint 動画 Access
- Accurate and scalable exchange-correlation with deep learning
  
  Giulia Luise, Chin-Wei Huang, Thijs Vogels, Derk Kooi, Sebastian Ehlert, Stephanie Lanius, K.J.H. Giesbertz, Amir Karton, Deniz Gunceler, Megan Stanley, Wessel Bruinsma, Lin Huang, Xinran wei, Jose Garrido Torres, Abylay Katbashev, Rodrigo Chavez Zavaleta, Bálint Máté, Sékou-Oumar Kaba, Roberto Sordillo, Yingrong Chen, David B. Williams-Young, Christopher Bishop, Jan Hermann, Rianne van den Berg, Paola Gori-Giorgi
  
  June 2025
  
  PDF Preprint 動画 Access Access

- Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space
  
  Sebastian Ehlert, Jan Hermann, Thijs Vogels, Victor Garcia Satorras, Stephanie Lanius, Marwin Segler, Derk Kooi, Kenji Takeda, Chin-Wei Huang, Giulia Luise, Rianne van den Berg, Paola Gori-Giorgi, Amir Karton
  
  June 2025
  
  PDF Preprint 動画 Access
- Accurate and scalable exchange-correlation with deep learning
  
  Giulia Luise, Chin-Wei Huang, Thijs Vogels, Derk Kooi, Sebastian Ehlert, Stephanie Lanius, K.J.H. Giesbertz, Amir Karton, Deniz Gunceler, Megan Stanley, Wessel Bruinsma, Lin Huang, Xinran wei, Jose Garrido Torres, Abylay Katbashev, Rodrigo Chavez Zavaleta, Bálint Máté, Sékou-Oumar Kaba, Roberto Sordillo, Yingrong Chen, David B. Williams-Young, Christopher Bishop, Jan Hermann, Rianne van den Berg, Paola Gori-Giorgi
  
  June 2025
  
  PDF Preprint 動画 Access Access

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