Professor Gabor Csanyi | Yusuf Hamied Department of Chemistry

Professor

Publications

Hydrogen induced fast-fracture

SS Shishvan, G Csányi, VS Deshpande

Journal of the Mechanics and Physics of Solids

(2020)

134

103740

(doi: 10.1016/j.jmps.2019.103740)

Challenges for large scale simulation: General discussion

JG Brandenburg, K Burke, B Civalleri, DJ Cole, G Csányi, G David, NI Gidopoulos, D Gowland, T Helgaker, MF Herbst, B Hourahine, TJP Irons, CR Jacob, P-F Loos, N Mehta, MR Mulay, J Neugebauer, K Pernal, A Pribram-Jones, P Romaniello, MR Ryder, A Savin, D Sirbu, C-K Skylaris, DG Truhlar, J Wetherell, W Yang

Faraday Discussions

(2020)

224

309

(doi: 10.1039/d0fd90024a)

Structural transitions in dense disordered silicon from quantum-accurate ultra-large-scale simulations

VL Deringer, N Bernstein, G Csányi, M Wilson, DA Drabold, SR Elliott

(2019)

(doi: 10.48550/arxiv.1912.07344)

Machine-learned multi-system surrogate models for materials prediction

C Nyshadham, M Rupp, B Bekker, AV Shapeev, T Mueller, CW Rosenbrock, G Csányi, DW Wingate, GLW Hart

npj Computational Materials

(2019)

5

51

(doi: 10.1038/s41524-019-0189-9)

Machine Learning Inter-Atomic Potentials Generation Driven by Active Learning: A Case Study for Amorphous and Liquid Hafnium dioxide

G Sivaraman, AN Krishnamoorthy, M Baur, C Holm, M Stan, G Csányi, C Benmore, Á Vázquez-Mayagoitia

(2019)

(doi: 10.48550/arxiv.1910.10254)

Regularised Atomic Body-Ordered Permutation-Invariant Polynomials for the Construction of Interatomic Potentials

C van der Oord, G Dusson, G Csanyi, C Ortner

(2019)

(doi: 10.48550/arxiv.1910.06010)

De novo exploration and self-guided learning of potential-energy surfaces

N Bernstein, G Csányi, VL Deringer

npj Computational Materials

(2019)

5

99

(doi: 10.1038/s41524-019-0236-6)

Machine Learning Interatomic Potentials as Emerging Tools for Materials Science

VL Deringer, MA Caro, G Csányi

Advanced materials (Deerfield Beach, Fla.)

(2019)

31

e1902765

(doi: 10.1002/adma.201902765)

A Machine Learning Based Intramolecular Potential for a Flexible Organic Molecule

D Cole, L Mones, G Csányi

(2019)

(doi: 10.26434/chemrxiv.7679798)

A Machine Learning Based Intramolecular Potential for a Flexible Organic Molecule

D Cole, L Mones, G Csányi

(2019)

(doi: 10.26434/chemrxiv.7679798.v2)