Professor Gabor Csanyi

Professor

Publications

Systematic Fine-Tuning of MACE Interatomic Potentials for Catalysis

N Karimitari, J Clary, D Vigil-Fowler, R Sundararaman, G Csányi, C Sutton

(2026)

(doi: 10.48550/arxiv.2605.09394)

Regularity priors for the linear atomic cluster expansion

JP Darby, JD Morrow, AP Bartók, VL Deringer, G Csányi, C Ortner

Machine Learning: Science and Technology

(2026)

025063

(doi: 10.1088/2632-2153/ae55fa)

Atomic-scale order enables high thermal boundary conductance at $β$-Ga$_2$O$_3$/4H-SiC interfaces

H Yang, Y Yang, Y Liu, T Ding, Y Shen, J Huang, W Ma, L Fei, Z Wu, G Csányi, B Cao

(2026)

(doi: 10.48550/arxiv.2604.15394)

Equivariant Many-body Message Passing Interatomic Potentials for Magnetic Materials

CH Ho, C van der Oord, JP Darby, T Keane, RL Benson, CR Espinoza, R Kulkarni, E Spinu, M Papanikolaou, R Tomsett, RM Forrest, JJ Bean, G Csányi, C Ortner

(2026)

(doi: 10.48550/arxiv.2604.08143)

Limitations of Cluster-Trained MLIPs for Liquid Density and Diffusivity

V Svahn, I-B Magdău, SP Niblett, G Csányi, K Hermansson, J Kullgren

Journal of chemical theory and computation

(2026)

3660

(doi: 10.1021/acs.jctc.5c02043)

The Open Molecules 2025 (OMol25) Dataset, Evaluations, and Models

DS Levine, M Shuaibi, EWC Spotte-Smith, MG Taylor, MR Hasyim, K Michel, I Batatia, G Csányi, M Dzamba, P Eastman, NC Frey, X Fu, V Gharakhanyan, AS Krishnapriyan, JA Rackers, S Raja, A Rizvi, AS Rosen, Z Ulissi, S Vargas, CL Zitnick, SM Blau, BM Wood

(2026)

(doi: 10.48550/arxiv.2505.08762)

False Metallization in Short-Ranged Machine Learned Interatomic Potentials

IJ Parker, MJ Hoffmann, WJ Baldwin, S Han, S Gupta, KD Fong, A Michaelides, C Schran, S De, G Csányi

(2026)

(doi: 10.48550/arxiv.2603.04228)

Regularity Priors for the Linear Atomic Cluster Expansion

JP Darby, JD Morrow, AP Bartók, VL Deringer, G Csányi, C Ortner

(2026)

(doi: 10.48550/arxiv.2601.15072)

Integrating Charge Equilibration with Equivariant Machine-Learning Interatomic Potentials

M Vondrák, WJ Baldwin, G Csányi, K Reuter, JT Margraf