Gabor Csanyi
University of Cambridge
H-index: 73
Europe-United Kingdom
Top articles of Gabor Csanyi
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
Dynamic local structure in caesium lead iodide: Spatial correlation and transient domains | Small | William J Baldwin Xia Liang Johan Klarbring Milos Dubajic David Dell'Angelo | 2024/1 |
A General Machine Learning Force field for Structure Prediction of 2D Organic-Inorganic Perovskites | Bulletin of the American Physical Society | Nima Karimitari William Baldwin Gabor Csanyi Christopher Sutton | 2024/3/4 |
Efficiency, accuracy, and transferability of machine learning potentials: Application to dislocations and cracks in iron | Acta Materialia | Lei Zhang Gábor Csányi Erik van der Giessen Francesco Maresca | 2024/2/29 |
Toward transferable empirical valence bonds: Making classical force fields reactive | The Journal of Chemical Physics | Alice EA Allen Gábor Csányi | 2024/3/28 |
Zero shot molecular generation via similarity kernels | arXiv preprint arXiv:2402.08708 | Rokas Elijošius Fabian Zills Ilyes Batatia Sam Walton Norwood Dávid Péter Kovács | 2024/2/13 |
Benchmarking of machine learning interatomic potentials for reactive hydrogen dynamics at metal surfaces | arXiv preprint arXiv:2403.15334 | Wojciech G Stark Cas van der Oord Ilyes Batatia Yaolong Zhang Bin Jiang | 2024/3/22 |
Energy-conserving equivariant GNN for elasticity of lattice architected metamaterials | arXiv preprint arXiv:2401.16914 | Ivan Grega Ilyes Batatia Gábor Csányi Sri Karlapati Vikram S Deshpande | 2024/1/30 |
Accurate Crystal Structure Prediction of New 2D Hybrid Organic Inorganic Perovskites | arXiv preprint arXiv:2403.06955 | Nima Karimitari William J Baldwin Evan W Muller Zachary JL Bare W Joshua Kennedy | 2024/3/11 |
First-principles spectroscopy of aqueous interfaces using machine-learned electronic and quantum nuclear effects | Faraday Discussions | Venkat Kapil Dávid Péter Kovács Gábor Csányi Angelos Michaelides | 2024 |
Topological entropy controls thermal conductivity in disordered carbon polymorphs | Bulletin of the American Physical Society | Kamil Iwanowski Gabor Csanyi Michele Simoncelli | 2024/3/5 |
Structural dynamics descriptors for metal halide perovskites | The Journal of Physical Chemistry C | Xia Liang Johan Klarbring William J Baldwin Zhenzhu Li Gábor Csányi | 2023/8/30 |
wfl Python toolkit for creating machine learning interatomic potentials and related atomistic simulation workflows | The Journal of Chemical Physics | Elena Gelžinytė Simon Wengert Tamás K Stenczel Hendrik H Heenen Karsten Reuter | 2023/9/28 |
Machine learning of microscopic structure-dynamics relationships in complex molecular systems | Machine Learning: Science and Technology | Martina Crippa Annalisa Cardellini Matteo Cioni Gábor Csányi Giovanni M Pavan | 2023/12/6 |
Unraveling thermal transport correlated with atomistic structures in amorphous gallium oxide via machine learning combined with experiments | Advanced Materials | Yuanbin Liu Huili Liang Lei Yang Guang Yang Hongao Yang | 2023/6 |
A foundation model for atomistic materials chemistry | arXiv preprint arXiv:2401.00096 | Ilyes Batatia Philipp Benner Yuan Chiang Alin M Elena Dávid P Kovács | 2023/12/29 |
Machine learning force fields for molecular liquids: Ethylene Carbonate/Ethyl Methyl Carbonate binary solvent | npj Computational Materials | Ioan-Bogdan Magdău Daniel J Arismendi-Arrieta Holly E Smith Clare P Grey Kersti Hermansson | 2023/8/17 |
Accurate Reaction Barriers for Catalytic Pathways: An Automatic Training Protocol for Machine Learning Force Fields | arXiv e-prints | Lars Schaaf Edvin Fako Sandip De Ansgar Schäfer Gábor Csányi | 2023/1 |
Gaussian approximation potentials: Theory, software implementation and application examples | The Journal of Chemical Physics | Sascha Klawohn James P Darby James R Kermode Gábor Csányi Miguel A Caro | 2023/11/7 |
Estimating free energy barriers for heterogeneous catalytic reactions with machine learning potentials and umbrella integration | Journal of Chemical Theory and Computation | Sina Stocker Hyunwook Jung Gábor Csányi C Franklin Goldsmith Karsten Reuter | 2023/9/25 |
Benchmarking machine-learned interatomic potential methods for reactive molecular dynamics at metal surfaces | APS March Meeting Abstracts | Wojciech Stark Julia Westermayr Cas van der Oord Gabor Csanyi Reinhard Maurer | 2023 |
