Professor Gabor Csanyi

Professor

Publications

Better without U: Impact of Selective Hubbard U Correction on Foundational MLIPs

T Warford, FL Thiemann, G Csányi

(2026)

(doi: 10.48550/arxiv.2601.21056)

Computing Solvation Free Energies of Small Molecules with Experimental Accuracy

H Moore, G Csanyi, D Cole

J Am Chem Soc

(2026)

2026

4928

(doi: 10.1021/jacs.5c10940)

How accurate are DFT forces? Unexpectedly large uncertainties in molecular datasets

D Kuryla, F Berger, G Csányi, A Michaelides

J Chem Phys

(2025)

163

224313

(doi: 10.1063/5.0296997)

Bond-Network Entropy Governs Heat Transport in Coordination-Disordered Solids

K Iwanowski, G Csányi, M Simoncelli

Physical Review X

(2025)

041041

(doi: 10.1103/w4p6-b9mp)

A foundation model for atomistic materials chemistry

I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, XR Advincula, M Asta, M Avaylon, WJ Baldwin, F Berger, N Bernstein, A Bhowmik, F Bigi, SM Blau, V Cărare, M Ceriotti, S Chong, JP Darby, S De, F Della Pia, VL Deringer, R Elijošius, Z El-Machachi, E Fako, F Falcioni, AC Ferrari, JLA Gardner, MJ Gawkowski, A Genreith-Schriever, J George, REA Goodall, J Grandel, CP Grey, P Grigorev, S Han, W Handley, HH Heenen, K Hermansson, CH Ho, S Hofmann, C Holm, J Jaafar, KS Jakob, H Jung, V Kapil, AD Kaplan, N Karimitari, JR Kermode, P Kourtis, N Kroupa, J Kullgren, MC Kuner, D Kuryla, G Liepuoniute, C Lin, JT Margraf, I-B Magdău, A Michaelides, JH Moore, AA Naik, SP Niblett, SW Norwood, N O'Neill, C Ortner, KA Persson, K Reuter, AS Rosen, LAM Rosset, LL Schaaf, C Schran, BX Shi, E Sivonxay, TK Stenczel, C Sutton, V Svahn, TD Swinburne, J Tilly, C van der Oord, S Vargas, E Varga-Umbrich, T Vegge, M Vondrák, Y Wang, WC Witt, T Wolf, F Zills, G Csányi

The Journal of Chemical Physics

(2025)

163

184110

(doi: 10.1063/5.0297006)

Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water.

N O'Neill, BX Shi, WJ Baldwin, WC Witt, G Csányi, JD Gale, A Michaelides, C Schran

J Chem Theory Comput

(2025)

11710

(doi: 10.1021/acs.jctc.5c01377)

Cross Learning between Electronic Structure Theories for Unifying Molecular, Surface, and Inorganic Crystal Foundation Force Fields

I Batatia, C Lin, J Hart, E Kasoar, AM Elena, SW Norwood, T Wolf, G Csányi

(2025)

(doi: 10.48550/arxiv.2510.25380)

How Accurate Are DFT Forces? Unexpectedly Large Uncertainties in Molecular Datasets

D Kuryla, F Berger, G Csányi, A Michaelides

(2025)

(doi: 10.48550/arxiv.2510.19774)

Self-consistent Coulomb interactions for machine learning interatomic potentials

J Thomas, W Baldwin, G Csanyi, C Ortner

Nonlinearity

(2025)

095024

(doi: 10.1088/1361-6544/ae0402)

Bond-Network Entropy Governs Heat Transport in Coordination-Disordered Solids

K Iwanowski, G Csányi, M Simoncelli

(2025)

(doi: 10.48550/arxiv.2412.12753)

Professor Gabor Csanyi

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