Aliaksei Mazheika | Searcharxiv

arXiv2024

Combining genetic algorithm and compressed sensing for features and operators selection in symbolic regression

Symbolic-inference methods have recently found a broad application in materials science. In particular, the Sure-Independence Screening and Sparsifying Operator (SISSO) performs symbolic regression and classification by adopting compressed sensing for the selection of an optimized subset of features and mathematical operators out of a given set of candidates. However, SISSO becomes computationally unpractical when the set of candidate features and operators exceeds the size of few tens. In the present work, we combine SISSO with a genetic algorithm (GA) for the global search of the optimal subset of features and operators. We demonstrate that GA-SISSO efficiently finds more accurate predictive models than the original SISSO, due to the possibility to access a larger input feature and operator space. GA-SISSO was applied for the search of the model for the prediction of carbon-dioxide adsorption energies on semiconductor oxides. The obtained with GA-SISSO model has much higher accuracy compared to models previously discussed in the literature (based solely on the O 2p-band center). The analysis of features importance shows that, besides the O 2p-band center, the contribution of the electrostatic potential above adsorption sites and the surface formation energies are also important.

cond-mat.mtrl-sci↗

arXiv2022

Artifcial-intelligence-driven discovery of catalyst \textit{genes} with application to CO2 activation on semiconductor oxides

Catalytic-materials design requires predictive modeling of the interaction between catalyst and reactants. This is challenging due to the complexity and diversity of structure-property relationships across the chemical space. Here, we report a strategy for a rational design of catalytic materials using the artifcial intelligence approach (AI) subgroup discovery. We identify catalyst \textit{genes} (features) that correlate with mechanisms that trigger, facilitate, or hinder the activation of carbon dioxide (CO$_2$) towards a chemical conversion. The AI model is trained on frst-principles data for a broad family of oxides. We demonstrate that surfaces of experimentally identifed good catalysts consistently exhibit combinations of \textit{genes} resulting in a strong elongation of a C-O bond. The same combinations of \textit{genes} also minimize the OCO-angle, the previously proposed indicator of activation, albeit under the constraint that the Sabatier principle is satisfed. Based on these fndings, we propose a set of new promising catalyst materials for CO$_2$ conversion.

cond-mat.mtrl-sci↗