Towards ML-Accelerated Discovery of Nanocatalytic Materials and Mechanisms

Dennis Salahub
Department of Chemistry, CMS - Centre for Molecular Simulation, IQST - Institute for Quantum Science and Technology, Quantum Alberta, University of Calgary, Calgary, Canada

Jeudi 25 Mai 2023, 11h00

Our attempts to build somewhat realistic models of nanocatalysis at finite temperature will be reviewed. Current thoughts are to bring in machine-learning (ML) techniques to, ideally, define the relevant reaction coordinates/collective variables. We report progress made on a longer journey towards this goal, for the moment, by using ML for the global optimization of nanocatalysts such as Mo₂C, MoS₂ and Ni-CeO₂, including vacancies and interactions with water. Developed protocols and software, QMLMaterial, GAMaterial, and MLChem4D will be highlighted. Initial forays into ML on quantum computers will be outlined. Perspectives include ML-accelerated transition-state searches and molecular dynamics. Our efforts to date are reported in eight papers.^1-8

_________________________________

References :
[1] B. R. L. Galvão, L. P. Viegas, D. R. Salahub and M. P. Lourenço, J. Mol. Model., Special issue for SBTQ 2019, 26, 303.
[2] J. Hostaš, A. Tchagang, M. P. Lourenço, A. M. Köster and D. R. Salahub, Theor. Chem. Acc. Topical Collection in honour of Fernand Spiegelman 2021, 140, 44.
[3] M. P. Lourenço, B. L. Galvão,L. Barrios Herrera, J. Hostaš, A. Tchagang, M. X. Silva, and D. R. Salahub, Theor. Chem. Acc. Topical Collection in honour of Fernand Spiegelman 2021, 140, 62.
[4] M. P. Lourenço, L. Barrios Herrera, J. Hostaš, P. Calaminici, A. M. Köster, A. Tchagang and D. R. Salahub, Theor. Chem. Acc., Topical Collection in honour of the deMon Developers community 2021, 140, 16.
[5] M. P. Lourenço, L. Barrios Herrera, J. Hostaš, P. Calaminici, A. M. Köster, A. Tchagang and D. R. Salahub, J. Mol. Model., Special issue for SBTQ, 2022, 28, 178.
[6] M. P. Lourenço, J. Hostaš, L. Barrios Herrera, P. Calaminici, A. M. Köster, A. Tchagang and D. R. Salahub, J. Comput. Chem. 2022, 44, 814.
[7] M. P. Lourenço, L. Barrios Herrera, J. Hostaš, P. Calaminici, A. M. Köster, A. Tchagang and D. R. Salahub, Phys. Chem. Chem. Phys. 2022, 24, 25227.
[8] M. P. Lourenço, A. Tchagang, K. Shankar, V. Thangadurai and D. R. Salahub, Can. J. Chem, Special Issue on WATOC Congress 2023 in press.