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Ilyes Batatia · SciRah

Researcher profile · Semantic Scholar

Ilyes Batatia

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Ilyes Batatia — researcher profile on SciRah

h-index: 15
Works: 30
Citations: 3,785

Most-cited papers

MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields
Ilyes Batatia, D. Kov'acs, G. Simm, C. Ortner +1 more
2022Neural Information Processing Systems1,517 citations Open access
Semantic Scholar
A foundation model for atomistic materials chemistry.
Ilyes Batatia, Philipp Benner, Yuan Chiang, A. Elena +84 more
2023Journal of Chemical Physics863 citations Open access
Semantic Scholar
The design space of E(3)-equivariant atom-centred interatomic potentials
Ilyes Batatia, Simon L. Batzner, D. Kov'acs, Albert Musaelian +5 more
2022Nature Machine Intelligence415 citations Open access
Semantic Scholar
MACE-OFF: Short-Range Transferable Machine Learning Force Fields for Organic Molecules
D. Kov'acs, J. H. Moore, N. Browning, Ilyes Batatia +7 more
2023Journal of the American Chemical Society311 citations Open access
Semantic Scholar
Evaluation of the MACE force field architecture: From medicinal chemistry to materials science.
D. P. Kovács, Ilyes Batatia, Eszter Arany, Gábor Csányi
2023Journal of Chemical Physics216 citations Open access
Semantic Scholar
The Open Molecules 2025 (OMol25) Dataset, Evaluations, and Models
Daniel S. Levine, M. Shuaibi, E. Spotte-Smith, Michael G. Taylor +19 more
2025123 citations
Semantic Scholar
Cross Learning between Electronic Structure Theories for Unifying Molecular, Surface, and Inorganic Crystal Foundation Force Fields
Ilyes Batatia, Chen Lin, Joseph Hart, Elliott Kasoar +4 more
202560 citations
Semantic Scholar
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies
Harveen Kaur, F. Della Pia, Ilyes Batatia, Xavier R. Advincula +5 more
2024Faraday discussions54 citations Open access
Semantic Scholar
Tensor-reduced atomic density representations
J. Darby, D. Kov'acs, Ilyes Batatia, M. A. Caro +3 more
2022Physical Review Letters44 citations Open access
Semantic Scholar
MACE-POLAR-1: A Polarisable Electrostatic Foundation Model for Molecular Chemistry
Ilyes Batatia, William J. Baldwin, Domantas Kuryla, Joseph Hart +9 more
2026arXiv.org43 citations
Semantic Scholar
Benchmarking of machine learning interatomic potentials for reactive hydrogen dynamics at metal surfaces
Wojciech G. Stark, Cas Albert Simon van der Oord, Ilyes Batatia, Yao-Long Zhang +3 more
2024Machine Learning: Science and Technology33 citations Open access
Semantic Scholar
A General Framework for Equivariant Neural Networks on Reductive Lie Groups
Ilyes Batatia, M. Geiger, J. Muñoz, T. Smidt +2 more
2023Neural Information Processing Systems28 citations Open access
Semantic Scholar
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, Gregory Fonseca +22 more
2025Chemical Science21 citations Open access
Semantic Scholar
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, Gregory Fonseca +22 more
2025Chemical Science17 citations Open access
Semantic Scholar
Boost invariant polynomials for efficient jet tagging
José M. Muñoz, Ilyes Batatia, C. Ortner
2022Machine Learning: Science and Technology17 citations Open access
Semantic Scholar
Fine-tuning MLIP foundation models: strategies for accuracy and transferability
T. Tompa, E. Varga-Umbrich, Ilyes Batatia, Alin M. Elena +2 more
202615 citations
Semantic Scholar
Zero shot molecular generation via similarity kernels
Rokas Elijošius, F. Zills, Ilyes Batatia, Sam Walton Norwood +3 more
2024Nature Communications15 citations Open access
Semantic Scholar
Graph neural networks for strut-based architected solids
I. Grega, Ilyes Batatia, P. Indurkar, G. Csanyi +2 more
2024Journal of the mechanics and physics of solids13 citations Open access
Semantic Scholar
Equivariant Matrix Function Neural Networks
Ilyes Batatia, L. L. Schaaf, Hua-Jie Chen, Gábor Csányi +2 more
2023International Conference on Learning Representations10 citations
Semantic Scholar
Energy-conserving equivariant GNN for elasticity of lattice architected metamaterials
I. Grega, Ilyes Batatia, Gábor Csányi, S. Karlapati +1 more
2024International Conference on Learning Representations8 citations
Semantic Scholar
Design Space of Self-Consistent Electrostatic Machine Learning Interatomic Potentials
William J. Baldwin, Ilyes Batatia, Martin Vondr'ak, J. Margraf +1 more
2026arXiv.org7 citations
Semantic Scholar
Optimizing Data Distribution and Kernel Performance for Efficient Training of Chemistry Foundation Models: A Case Study with MACE
J. Firoz, Franco Pellegrini, Mario Geiger, Darren J. Hsu +16 more
2025IEEE International Symposium on High-Performance Parallel Distributed Computing5 citations Open access
Semantic Scholar
Bottom-up synthesis of molecular nanodiamond from nanographene
Jiaxu Liang, Christopher P. Ender, N. C. Forero-Martinez, Ilyes Batatia +26 more
2026Nature4 citations Open access
Semantic Scholar
BoostMD: Accelerating molecular sampling by leveraging ML force field features from previous time-steps
L. L. Schaaf, Ilyes Batatia, Christoph Brunken, Thomas D. Barrett +1 more
2024arXiv.org3 citations
Semantic Scholar
Retrieval of Boost Invariant Symbolic Observables via Feature Importance
José M. Muñoz, Ilyes Batatia, C. Ortner, F. Romeo
2023Journal of Physics, Conference Series2 citations Open access
Semantic Scholar
A Deep Learning Method with CRF for Instance Segmentation of Metal-Organic Frameworks in Scanning Electron Microscopy Images
Ilyes Batatia
2021European Signal Processing Conference2 citations
Semantic Scholar
A strategic roadmap for an atomistic machine-learning ecosystem
Jörg Behler, Michele Ceriotti, Cecilia Clementi, Gábor Csányi +46 more
20261 citations
Semantic Scholar
A Geometric Insight into Equivariant Message Passing Neural Networks on Riemannian Manifolds
Ilyes Batatia
2023TAG-ML1 citations
Semantic Scholar
QUACE: Symmetrized Molecular Descriptors on a Quantum Circuit
Lila Cadi Tazi, Ilyes Batatia, A. Thom, Gábor Csánvi
2024International Conference on Quantum Computing and Engineering0 citations
Semantic Scholar
Enhancing the local expressivity of geometric graph neural networks
Sam Walton Norwood, L. L. Schaaf, Ilyes Batatia, G. Csányi +1 more
0 citations
Semantic Scholar

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