Professor Gabor Csanyi

Professor

Publications

Resonances in reflective Hamiltonian Monte Carlo.

N Kroupa, G Csányi, W Handley

Physical Review E: Statistical, Nonlinear, and Soft Matter Physics

(2025)

111

045308

(doi: 10.1103/physreve.111.045308)

Resonances in reflective Hamiltonian Monte Carlo

N Kroupa, G Csányi, W Handley

(2025)

(doi: 10.48550/arxiv.2504.12374)

Optimizing Data Distribution and Kernel Performance for Efficient Training of Chemistry Foundation Models: A Case Study with MACE

J Firoz, F Pellegrini, M Geiger, D Hsu, JA Bilbrey, H-Y Chou, M Stadler, M Hoehnerbach, T Wang, D Lin, E Kucukbenli, HW Sprueill, I Batatia, SS Xantheas, M Lee, C Mundy, G Csanyi, JS Smith, P Sadayappan, S Choudhury

(2025)

(doi: 10.48550/arxiv.2504.10700)

Artificial intelligence for advanced functional materials: exploring current and future directions

C Malica, KS Novoselov, AS Barnard, SV Kalinin, SR Spurgeon, K Reuter, M Alducin, VL Deringer, G Csányi, N Marzari, S Huang, G Cuniberti, Q Deng, P Ordejón, I Cole, K Choudhary, K Hippalgaonkar, R Zhu, OA von Lilienfeld, M Hibat-Allah, J Carrasquilla, G Cisotto, A Zancanaro, W Wenzel, AC Ferrari, A Ustyuzhanin, S Roche

Jphys Materials

(2025)

021001

(doi: 10.1088/2515-7639/adc29d)

Efficient exploration of reaction pathways using reaction databases and active learning

D Kuryla, G Csányi, ACT van Duin, A Michaelides

J Chem Phys

(2025)

162

114122

(doi: 10.1063/5.0235715)

A practical guide to machine learning interatomic potentials -- Status and future

R Jacobs, D Morgan, S Attarian, J Meng, C Shen, Z Wu, CY Xie, JH Yang, N Artrith, B Blaiszik, G Ceder, K Choudhary, G Csanyi, ED Cubuk, B Deng, R Drautz, X Fu, J Godwin, V Honavar, O Isayev, A Johansson, B Kozinsky, S Martiniani, SP Ong, I Poltavsky, K Schmidt, S Takamoto, A Thompson, J Westermayr, BM Wood

(2025)

(doi: 10.48550/arxiv.2503.09814)

A practical guide to machine learning interatomic potentials – Status and future

R Jacobs, D Morgan, S Attarian, J Meng, C Shen, Z Wu, CY Xie, JH Yang, N Artrith, B Blaiszik, G Ceder, K Choudhary, G Csanyi, ED Cubuk, B Deng, R Drautz, X Fu, J Godwin, V Honavar, O Isayev, A Johansson, S Martiniani, SP Ong, I Poltavsky, K Schmidt, S Takamoto, AP Thompson, J Westermayr, BM Wood, B Kozinsky

Current Opinion in Solid State and Materials Science

(2025)

101214

(doi: 10.1016/j.cossms.2025.101214)

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, G Fonseca, I Batatia, NJ Browning, S Chmiela, M Cui, JT Frank, S Heinen, B Huang, S Käser, A Kabylda, D Khan, C Müller, AJA Price, K Riedmiller, K Töpfer, TW Ko, M Meuwly, M Rupp, G Csányi, OA von Lilienfeld, JT Margraf, K-R Müller, A Tkatchenko

Chemical science

(2025)

3720

(doi: 10.1039/d4sc06529h)

Many-Body Coarse-Grained Molecular Dynamics with the Atomic Cluster Expansion

Y Wang, G Csanyi, C Ortner

(2025)

(doi: 10.48550/arxiv.2502.04661)

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, G Fonseca, I Batatia, NJ Browning, S Chmiela, M Cui, JT Frank, S Heinen, B Huang, S Käser, A Kabylda, D Khan, C Müller, AJA Price, K Riedmiller, K Töpfer, TW Ko, M Meuwly, M Rupp, G Csányi, O Anatole von Lilienfeld, JT Margraf, K-R Müller, A Tkatchenko

Chemical science

(2025)

3738

(doi: 10.1039/d4sc06530a)

Professor Gabor Csanyi

Professor

Publications

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College

About the Department

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Study at Cambridge

About the University

Research at Cambridge