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Journal of Chemical Theory and Computation
|
May 8, 2026
How to Train a Shallow Ensemble
Moritz Schäfer, Matthias Kellner, Johannes Kästner, et al.
Faraday Discussions
|
September 25, 2024
Prediction rigidities for data-driven chemistry
Sanggyu Chong, Filippo Bigi, Federico Grasselli, et al.
The Journal of Physical Chemistry Letters
|
August 18, 2025
A Deep Learning Model for Chemical Shieldings in Molecular Organic Solids Including Anisotropy
Matthias Kellner, Jacob B Holmes, Ruben Rodriguez-Madrid, et al.
The Journal of Physical Chemistry Letters
|
July 29, 2024
Observation of Transient Prenucleation Species of Calcium Carbonate by DNP-Enhanced NMR
Martins Balodis, Yu Rao, Gabriele Stevanato, et al.
Digital Discovery
|
March 12, 2026
A universal machine learning model for the electronic density of states
Wei Bin How, Pol Febrer, Sanggyu Chong, et al.
Nature Communications
|
November 27, 2025
PET-MAD as a lightweight universal interatomic potential for advanced materials modeling
Arslan Mazitov, Filippo Bigi, Matthias Kellner, et al.
The Journal of Chemical Physics
|
February 11, 2026
metatensor and metatomic: Foundational libraries for interoperable atomistic machine learning
Filippo Bigi, Joseph W Abbott, Philip Loche, et al.
The Journal of Chemical Physics
|
August 14, 2024
i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations
Yair Litman, Venkat Kapil, Yotam M Y Feldman, et al.
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of 1
Search research articles
Search
Showing results (1-10 of 8) with videos related to
Sort By:
Page
of 1
Journal of Chemical Theory and Computation
|
May 8, 2026
How to Train a Shallow Ensemble
Moritz Schäfer, Matthias Kellner, Johannes Kästner, et al.
Faraday Discussions
|
September 25, 2024
Prediction rigidities for data-driven chemistry
Sanggyu Chong, Filippo Bigi, Federico Grasselli, et al.
The Journal of Physical Chemistry Letters
|
August 18, 2025
A Deep Learning Model for Chemical Shieldings in Molecular Organic Solids Including Anisotropy
Matthias Kellner, Jacob B Holmes, Ruben Rodriguez-Madrid, et al.
The Journal of Physical Chemistry Letters
|
July 29, 2024
Observation of Transient Prenucleation Species of Calcium Carbonate by DNP-Enhanced NMR
Martins Balodis, Yu Rao, Gabriele Stevanato, et al.
Digital Discovery
|
March 12, 2026
A universal machine learning model for the electronic density of states
Wei Bin How, Pol Febrer, Sanggyu Chong, et al.
Nature Communications
|
November 27, 2025
PET-MAD as a lightweight universal interatomic potential for advanced materials modeling
Arslan Mazitov, Filippo Bigi, Matthias Kellner, et al.
The Journal of Chemical Physics
|
February 11, 2026
metatensor and metatomic: Foundational libraries for interoperable atomistic machine learning
Filippo Bigi, Joseph W Abbott, Philip Loche, et al.
The Journal of Chemical Physics
|
August 14, 2024
i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations
Yair Litman, Venkat Kapil, Yotam M Y Feldman, et al.
Page
of 1