An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking
Adam Foster, Zeno Schätzle, P. B. Szabó, Lixue Cheng, Jonas Köhler, Gino Cassella, Nicholas Gao, Jiawei Li, Frank Noé, Jan Hermann
June 2025
Jan Hermann
Principal Research Manager
Publications
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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
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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
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Highly Accurate Real-space Electron Densities with Neural Networks
Lixue Cheng, P. Bernát Szabó, Zeno Schätzle, Derk Kooi, Jonas Köhler, K.J.H. Giesbertz, Frank Noé, Jan Hermann, Paola Gori-Giorgi, Adam Foster
The Journal of Chemical Physics | September 2024, Vol 162(3): pp. 034120
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An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking
Adam Foster, Zeno Schätzle, P. B. Szabó, Lixue Cheng, Jonas Köhler, Gino Cassella, Nicholas Gao, Jiawei Li, Frank Noé, Jan Hermann
June 2025
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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
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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
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Highly Accurate Real-space Electron Densities with Neural Networks
Lixue Cheng, P. Bernát Szabó, Zeno Schätzle, Derk Kooi, Jonas Köhler, K.J.H. Giesbertz, Frank Noé, Jan Hermann, Paola Gori-Giorgi, Adam Foster
The Journal of Chemical Physics | September 2024, Vol 162(3): pp. 034120
-
-
-
An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking
Adam Foster, Zeno Schätzle, P. B. Szabó, Lixue Cheng, Jonas Köhler, Gino Cassella, Nicholas Gao, Jiawei Li, Frank Noé, Jan Hermann
June 2025
-
-
-
Highly Accurate Real-space Electron Densities with Neural Networks
Lixue Cheng, P. Bernát Szabó, Zeno Schätzle, Derk Kooi, Jonas Köhler, K.J.H. Giesbertz, Frank Noé, Jan Hermann, Paola Gori-Giorgi, Adam Foster
The Journal of Chemical Physics | September 2024, Vol 162(3): pp. 034120
-
-
-
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
-
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
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