| 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 | 296 | 2022 |
| 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 | 94* | 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 | 48 | 2023 |
| 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 | 39 | 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 | 21 | 2023 |
| MACE-OFF23: Transferable machine learning force fields for organic molecules DP Kovács, JH Moore, NJ Browning, I Batatia, JT Horton, V Kapil, ... arXiv preprint arXiv:2312.15211, 2023 | 17 | 2023 |
| Boost invariant polynomials for efficient jet tagging JM Munoz, I Batatia, C Ortner Machine Learning: Science and Technology 3 (4), 04LT05, 2022 | 13 | 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 | 6 | 2023 |
| 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 |
| 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 | 3 | 2024 |
| Equivariant Matrix Function Networks I Batatia, LL Schaaf, G Csanyi, C Ortner, FA Faber International Conference on Learning Representations (ICLR) 2024, 2024 | 3* | 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 | 1 | 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, ... arXiv preprint arXiv:2405.20217, 2024 | | 2024 |
| Research data supporting" MACE-OFF23" H Moore, DP Kovacs, NJ Browning, I Batatia, JT Horton, V Kapil, W Witt, ... | | 2024 |
| Benchmarking of machine learning interatomic potentials for reactive hydrogen dynamics at metal surfaces W Stark, CAS van der Oord, I Batatia, Y Zhang, B Jiang, G Csanyi, ... Machine Learning: Science and Technology, 2024 | | 2024 |
| Retrieval of Boost Invariant Symbolic Observables via Feature Importance JM Munoz, I Batatia, C Ortner, F Romeo arXiv preprint arXiv:2306.13496, 2023 | | 2023 |
| A Geometric Insight into Equivariant Message Passing Neural Networks on Riemannian Manifolds I Batatia Topology, Algebra, and Geometry in Machine Learning at International …, 2023 | | 2023 |
| Influence du milieu sur le photochromisme J Piard, I Batatia, J SOWA Bulletin de l'Union des physiciens 114 (1028), 1019-1033, 2020 | | 2020 |
| Enhancing the local expressivity of geometric graph neural networks SW Norwood, LL Schaaf, I Batatia, G Csányi, A Bhowmik | | |
