| MACE: Higher order equivariant message passing neural networks for fast and accurate force fields I Batatia, DP Kovács, GNC Simm, C Ortner, G Csányi Advances in Neural Information Processing Systems (NeurIPS) 2022, 2022 | 542 | 2022 |
| A foundation model for atomistic materials chemistry I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, ... arXiv preprint arXiv:2401.00096, 2023 | 164 | 2023 |
| The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials I Batatia, S Batzner, DP Kovács, A Musaelian, GNC Simm, R Drautz, ... arXiv preprint arXiv:2205.06643, 2022 | 137* | 2022 |
| Evaluation of the MACE Force Field Architecture: from Medicinal Chemistry to Materials Science DP Kovacs, I Batatia, ES Arany, G Csanyi Journal of Chemical Physics, 2023 | 72 | 2023 |
| MACE-OFF23: Transferable machine learning force fields for organic molecules DP Kovács, JH Moore, NJ Browning, I Batatia, JT Horton, V Kapil, WC Witt, ... arXiv preprint arXiv:2312.15211, 2023 | 54 | 2023 |
| Tensor-reduced atomic density representations JP Darby, DP Kovács, I Batatia, MA Caro, GLW Hart, C Ortner, G Csányi Physical Review Letters 131 (2), 028001, 2023 | 35 | 2023 |
| Boost invariant polynomials for efficient jet tagging JM Munoz, I Batatia, C Ortner Machine Learning: Science and Technology 3 (4), 04LT05, 2022 | 16 | 2022 |
| A General Framework for Equivariant Neural Networks on Reductive Lie Groups I Batatia, M Geiger, J Munoz, T Smidt, L Silberman, C Ortner Advances in Neural Information Processing Systems (NeurIPS) 2023, 2023 | 9 | 2023 |
| Equivariant Matrix Function Networks I Batatia, LL Schaaf, G Csanyi, C Ortner, FA Faber International Conference on Learning Representations (ICLR) 2024, 2024 | 7* | 2024 |
| Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies H Kaur, F Della Pia, I Batatia, XR Advincula, BX Shi, J Lan, G Csányi, ... Faraday Discussions 256, 120-138, 2025 | 6 | 2025 |
| Benchmarking of machine learning interatomic potentials for reactive hydrogen dynamics at metal surfaces WG Stark, C van der Oord, I Batatia, Y Zhang, B Jiang, G Csányi, ... arXiv preprint arXiv:2403.15334, 2024 | 6 | 2024 |
| Zero Shot Molecular Generation via Similarity Kernels R Elijošius, F Zills, I Batatia, SW Norwood, DP Kovács, C Holm, G Csányi arXiv preprint arXiv:2402.08708, 2024 | 6 | 2024 |
| A Deep learning method with CRF for instance segmentation of Metal-Organic Frameworks in Scanning Electron Microscopy Images I Batatia EUSIPCO 2020, 2020 | 6 | 2020 |
| Crash testing machine learning force fields for molecules, materials, and interfaces: Model analysis in the tea challenge 2023 I Poltavsky, A Charkin-Gorbulin, M Puleva, GC Fonseca, I Batatia, ... | 4 | 2024 |
| Energy-conserving equivariant GNN for elasticity of lattice architected metamaterials I Grega, I Batatia, G Csányi, S Karlapati, VS Deshpande arXiv preprint arXiv:2401.16914, 2024 | 4 | 2024 |
| Crash testing machine learning force fields for molecules, materials, and interfaces: Molecular dynamics in the TEA challenge 2023 I Poltavsky, M Puleva, A Charkin-Gorbulin, GC Fonseca, I Batatia, ... | 3 | 2024 |
| Graph neural networks for strut-based architected solids I Grega, I Batatia, PP Indurkar, G Csányi, S Karlapati, VS Deshpande Journal of the Mechanics and Physics of Solids 195, 105966, 2025 | | 2025 |
| BoostMD: Accelerating molecular sampling by leveraging ML force field features from previous time-steps LL Schaaf, I Batatia, C Brunken, TD Barrett, J Tilly arXiv preprint arXiv:2412.18633, 2024 | | 2024 |
| QUACE: symmetrized molecular descriptors on a quantum circuit LC Tazi, I Batatia, AJW Thom, G Csánvi 2024 IEEE International Conference on Quantum Computing and Engineering (QCE …, 2024 | | 2024 |
| Research data supporting" MACE-OFF23" H Moore, DP Kovacs, NJ Browning, I Batatia, JT Horton, V Kapil, W Witt, ... | | 2024 |
