Professor

Publications

Optimizing Data Distribution and Kernel Performance for Efficient Training of Chemistry Foundation Models: A Case Study with MACE
JS Firoz, F Pellegrini, M Geiger, D Hsu, JA Bilbrey, H-Y Chou, M Stadler, M Höhnerbach, T Wang, D Lin, E Kucukbenli, HW Sprueill, I Batatia, SS Xantheas, M-S Lee, C Mundy, G Csanyi, JS Smith, P Sadayappan, S Choudhury
INTERNATIONAL SYMPOSIUM ON HIGH-PERFORMANCE PARALLEL AND DISTRIBUTED COMPUTING, ACM HPDC 2025
(2025)
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, F Falcioni, E Fako, 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, C Holm, CH Ho, S Hofmann, 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, V Svahn, C Sutton, 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
(2025)
MACE-OFF: Transferable Short Range Machine Learning Force Fields for Organic Molecules
DP Kovács, JH Moore, NJ Browning, I Batatia, JT Horton, Y Pu, V Kapil, WC Witt, I-B Magdău, DJ Cole, G Csányi
(2025)
Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
N O'Neill, BX Shi, W Baldwin, WC Witt, G Csányi, JD Gale, A Michaelides, C Schran
(2025)
Thermal Conductivity Predictions with Foundation Atomistic Models
B Póta, P Ahlawat, G Csányi, M Simoncelli
(2025)
A predictive framework for liquid electrolytes takes root with BAMBOO
I-B Magdău, G Csányi
Nature Machine Intelligence
(2025)
7
Zero shot molecular generation via similarity kernels.
R Elijošius, F Zills, I Batatia, SW Norwood, DP Kovács, C Holm, G Csányi
Nat Commun
(2025)
16
Transferability of Data Sets between Machine-Learned Interatomic Potential Algorithms.
SP Niblett, P Kourtis, I-B Magdău, CP Grey, G Csányi
Journal of Chemical Theory and Computation
(2025)
21
MACE-OFF: Short Range Transferable Machine Learning Force Fields for Organic Molecules
DP Kovács, JH Moore, NJ Browning, I Batatia, JT Horton, Y Pu, V Kapil, WC Witt, I-B Magdău, DJ Cole, G Csányi
Journal of the American Chemical Society
(2025)
147
Roadmap on Advancements of the FHI-aims Software Package
JW Abbott, CM Acosta, A Akkoush, A Ambrosetti, V Atalla, A Bagrets, J Behler, D Berger, H Bertschi, B Bieniek, J Björk, V Blum, S Bohloul, CL Box, N Boyer, DS Brambila, GA Bramley, KR Bryenton, M Camarasa-Gómez, C Carbogno, F Caruso, S Chutia, M Ceriotti, G Csányi, W Dawson, FA Delesma, FD Sala, B Delley, RA DiStasio, M Dragoumi, S Driessen, M Dvorak, S Erker, F Evers, E Fabiano, MR Farrow, F Fiebig, J Filser, L Foppa, L Gallandi, A Garcia, R Gehrke, S Ghan, LM Ghiringhelli, M Glass, S Goedecker, D Golze, M Gramzow, JA Green, A Grisafi, A Grüneis, J Günzl, S Gutzeit, SJ Hall, F Hanke, V Havu, X He, J Hekele, O Hellman, U Herath, J Hermann, D Hernangómez-Pérez, OT Hofmann, J Hoja, S Hollweger, L Hörmann, B Hourahine, WB How, WP Huhn, M Hülsberg, T Jacob, SP Jand, H Jiang, ER Johnson, W Jürgens, JM Kahk, Y Kanai, K Kang, P Karpov, E Keller, R Kempt, D Khan, M Kick, BP Klein, J Kloppenburg, A Knoll, F Knoop, F Knuth, SS Köcher, J Kockläuner, S Kokott, T Körzdörfer, H-H Kowalski, P Kratzer, P Kůs, R Laasner, B Lang, B Lange, MF Langer, AH Larsen, H Lederer, S Lehtola, M-O Lenz-Himmer, M Leucke, S Levchenko, A Lewis, OAV Lilienfeld, K Lion, W Lipsunen, J Lischner, Y Litman, C Liu, Q-L Liu, S Liu, AJ Logsdail, M Lorke, Z Lou, I Mandzhieva, A Marek, JT Margraf, RJ Maurer, T Melson, F Merz, J Meyer, GS Michelitsch, T Mizoguchi, E Moerman, D Morgan, J Morgenstein, J Moussa, AS Nair, L Nemec, H Oberhofer, A Otero-de-la-Roza, RL Panadés-Barrueta, T Patlolla, M Pogodaeva, A Pöppl, AJA Price, TAR Purcell, J Quan, N Raimbault, M Rampp, K Rasim, R Redmer, X Ren, K Reuter, NA Richter, S Ringe, P Rinke, SP Rittmeyer, HI Rivera-Arrieta, M Ropo, M Rossi, V Ruiz, N Rybin, A Sanfilippo, M Scheffler, C Scheurer, C Schober, F Schubert, T Shen, C Shepard, H Shang, K Shibata, A Sobolev, R Song, A Soon, DT Speckhard, PV Stishenko, E Stocco, MN Tahir, I Takahara, J Tang, Z Tang, T Theis, F Theiss, A Tkatchenko, M Todorović, G Trenins, OT Unke, Á Vázquez-Mayagoitia, OV Vuren, D Waldschmidt, H Wang, Y Wang, J Wieferink, J Wilhelm, S Woodley, J Xu, Y Xu, Y Yao, Y Yao, M Yoon, VW-Z Yu, Z Yuan, M Zacharias, IY Zhang, M-Y Zhang, W Zhang, X Zhang, R Zhao, S Zhao, R Zhou, Y Zhou, T Zhu
(2025)

Research Interest Group

Telephone number

01223 762877

Email address