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Journal of Chemical Theory and Computation
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December 9, 2021
Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments
Viktor Zaverkin, Julia Netz, Fabian Zills, et al.
Faraday Discussions
|
July 26, 2024
Machine learning-driven investigation of the structure and dynamics of the BMIM-BF<sub>4</sub> room temperature ionic liquid
Fabian Zills, Moritz René Schäfer, Samuel Tovey, et al.
Journal of Chemical Information and Modeling
|
July 30, 2025
Apax: A Flexible and Performant Framework for the Development of Machine-Learned Interatomic Potentials
Moritz R Schäfer, Nico Segreto, Fabian Zills, et al.
Journal of Cheminformatics
|
February 11, 2023
MDSuite: comprehensive post-processing tool for particle simulations
Samuel Tovey, Fabian Zills, Francisco Torres-Herrador, et al.
The Journal of Physical Chemistry. B
|
April 3, 2024
Collaboration on Machine-Learned Potentials with IPSuite: A Modular Framework for Learning-on-the-Fly
Fabian Zills, Moritz René Schäfer, Nico Segreto, et al.
Nature Communications
|
July 2, 2025
Zero shot molecular generation via similarity kernels
Rokas Elijošius, Fabian Zills, Ilyes Batatia, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
August 29, 2025
MLIPX: Machine Learned Interatomic Potential eXploration
Fabian Zills, Sheena Agarwal, Tiago Goncalves, et al.
Faraday Discussions
|
October 7, 2024
Structure and dynamics in dense ionic fluids: general discussion
Andrew P Abbott, Rob Atkin, Muhammad Dabai Bala, et al.
The Journal of Chemical Physics
|
November 13, 2025
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang, et al.
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of 1
Search research articles
Search
Showing results (1-10 of 9) with videos related to
Sort By:
Page
of 1
Journal of Chemical Theory and Computation
|
December 9, 2021
Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments
Viktor Zaverkin, Julia Netz, Fabian Zills, et al.
Faraday Discussions
|
July 26, 2024
Machine learning-driven investigation of the structure and dynamics of the BMIM-BF<sub>4</sub> room temperature ionic liquid
Fabian Zills, Moritz René Schäfer, Samuel Tovey, et al.
Journal of Chemical Information and Modeling
|
July 30, 2025
Apax: A Flexible and Performant Framework for the Development of Machine-Learned Interatomic Potentials
Moritz R Schäfer, Nico Segreto, Fabian Zills, et al.
Journal of Cheminformatics
|
February 11, 2023
MDSuite: comprehensive post-processing tool for particle simulations
Samuel Tovey, Fabian Zills, Francisco Torres-Herrador, et al.
The Journal of Physical Chemistry. B
|
April 3, 2024
Collaboration on Machine-Learned Potentials with IPSuite: A Modular Framework for Learning-on-the-Fly
Fabian Zills, Moritz René Schäfer, Nico Segreto, et al.
Nature Communications
|
July 2, 2025
Zero shot molecular generation via similarity kernels
Rokas Elijošius, Fabian Zills, Ilyes Batatia, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
August 29, 2025
MLIPX: Machine Learned Interatomic Potential eXploration
Fabian Zills, Sheena Agarwal, Tiago Goncalves, et al.
Faraday Discussions
|
October 7, 2024
Structure and dynamics in dense ionic fluids: general discussion
Andrew P Abbott, Rob Atkin, Muhammad Dabai Bala, et al.
The Journal of Chemical Physics
|
November 13, 2025
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang, et al.
Page
of 1