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The Journal of Chemical Physics
|
July 31, 2023
Evaluation of the MACE force field architecture: From medicinal chemistry to materials science
Dávid Péter Kovács, Ilyes Batatia, Eszter Sára Arany, et al.
Nature Communications
|
July 2, 2025
Zero shot molecular generation via similarity kernels
Rokas Elijošius, Fabian Zills, Ilyes Batatia, et al.
Physical Review Letters
|
July 28, 2023
Tensor-Reduced Atomic Density Representations
James P Darby, Dávid P Kovács, Ilyes Batatia, et al.
Nature Machine Intelligence
|
January 29, 2025
The design space of E(3)-equivariant atom-centred interatomic potentials
Ilyes Batatia, Simon Batzner, Dávid Péter Kovács, et al.
Faraday Discussions
|
September 27, 2024
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies
Harveen Kaur, Flaviano Della Pia, Ilyes Batatia, et al.
Journal of the American Chemical Society
|
May 19, 2025
MACE-OFF: Short-Range Transferable Machine Learning Force Fields for Organic Molecules
Dávid Péter Kovács, J Harry Moore, Nicholas J Browning, et al.
Chemical Science
|
February 12, 2025
Crash testing machine learning force fields for molecules, materials, and interfaces: model analysis in the TEA Challenge 2023
Igor Poltavsky, Anton Charkin-Gorbulin, Mirela Puleva, et al.
Chemical Science
|
February 6, 2025
Crash testing machine learning force fields for molecules, materials, and interfaces: molecular dynamics in the TEA challenge 2023
Igor Poltavsky, Mirela Puleva, Anton Charkin-Gorbulin, et al.
Nature
|
May 26, 2026
Bottom-Up Synthesis of Molecular Nanodiamond from Nanographene
Jiaxu Liang, Christopher P Ender, Nancy C Forero-Martinez, 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
Search research articles
Search
Showing results (1-10 of 10) with videos related to
Sort By:
Page
of 1
The Journal of Chemical Physics
|
July 31, 2023
Evaluation of the MACE force field architecture: From medicinal chemistry to materials science
Dávid Péter Kovács, Ilyes Batatia, Eszter Sára Arany, et al.
Nature Communications
|
July 2, 2025
Zero shot molecular generation via similarity kernels
Rokas Elijošius, Fabian Zills, Ilyes Batatia, et al.
Physical Review Letters
|
July 28, 2023
Tensor-Reduced Atomic Density Representations
James P Darby, Dávid P Kovács, Ilyes Batatia, et al.
Nature Machine Intelligence
|
January 29, 2025
The design space of E(3)-equivariant atom-centred interatomic potentials
Ilyes Batatia, Simon Batzner, Dávid Péter Kovács, et al.
Faraday Discussions
|
September 27, 2024
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies
Harveen Kaur, Flaviano Della Pia, Ilyes Batatia, et al.
Journal of the American Chemical Society
|
May 19, 2025
MACE-OFF: Short-Range Transferable Machine Learning Force Fields for Organic Molecules
Dávid Péter Kovács, J Harry Moore, Nicholas J Browning, et al.
Chemical Science
|
February 12, 2025
Crash testing machine learning force fields for molecules, materials, and interfaces: model analysis in the TEA Challenge 2023
Igor Poltavsky, Anton Charkin-Gorbulin, Mirela Puleva, et al.
Chemical Science
|
February 6, 2025
Crash testing machine learning force fields for molecules, materials, and interfaces: molecular dynamics in the TEA challenge 2023
Igor Poltavsky, Mirela Puleva, Anton Charkin-Gorbulin, et al.
Nature
|
May 26, 2026
Bottom-Up Synthesis of Molecular Nanodiamond from Nanographene
Jiaxu Liang, Christopher P Ender, Nancy C Forero-Martinez, 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