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Gianni De Fabritiis

Name: dblp XML data dump
Creator: Schloss Dagstuhl - Leibniz Center for Informatics
Published: 1993
License: https://creativecommons.org/publicdomain/zero/1.0/
Keywords: dblp, XML, computer science, scholarly publications, metadata

◀ ▶ joint publications with Peter K. Eastman

> Home > Persons > Gianni De Fabritiis

Publications

2024
[i16]
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  - journals/corr/abs-2402-17660
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  persistent URL:
  - https://dblp.org/rec/journals/corr/abs-2402-17660
Raúl P. Peláez, Guillem Simeon, Raimondas Galvelis, Antonio Mirarchi, Peter K. Eastman, Stefan Doerr, Philipp Thölke, Thomas E. Markland, Gianni De Fabritiis:
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations. CoRR abs/2402.17660 (2024)
2023
[j29]
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  - journals/jcisd/GalvelisVDFEMCF23
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  - https://dblp.org/rec/journals/jcisd/GalvelisVDFEMCF23
Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter K. Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis:
NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics. J. Chem. Inf. Model. 63(18): 5701-5708 (2023)
[i9]
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  - journals/corr/abs-2310-03121
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  - https://dblp.org/rec/journals/corr/abs-2310-03121
Peter K. Eastman, Raimondas Galvelis, Raúl P. Peláez, Charlles R. A. Abreu, Stephen E. Farr, Emilio Gallicchio, Anton Gorenko, Michael M. Henry, Frank Hu, Jing Huang, Andreas Krämer, Julien Michel, Joshua A. Mitchell, Vijay S. Pande, João P. G. L. M. Rodrigues, Jaime Rodríguez-Guerra, Andrew C. Simmonett, Jason M. Swails, Ivy Zhang, John D. Chodera, Gianni De Fabritiis, Thomas E. Markland:
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. CoRR abs/2310.03121 (2023)
2022
[i8]
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  - journals/corr/abs-2201-08110
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  - https://dblp.org/rec/journals/corr/abs-2201-08110
Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter K. Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis:
NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics. CoRR abs/2201.08110 (2022)
[i6]
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  - journals/corr/abs-2209-10702
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  - https://dblp.org/rec/journals/corr/abs-2209-10702
Peter K. Eastman, Pavan Kumar Behara, David L. Dotson, Raimondas Galvelis, John E. Herr, Josh T. Horton, Yuezhi Mao, John D. Chodera, Benjamin P. Pritchard, Yuanqing Wang, Gianni De Fabritiis, Thomas E. Markland:
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials. CoRR abs/2209.10702 (2022)

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