Publication date: 15th December 2025
In this talk, I will present our recent work on medium-throughput electrocatalyst discovery enabled by machine-learning tools such as Bayesian Optimization and Gaussian Process Regression (GPR). High-entropy materials provide a versatile platform for identifying optimal performance across both single-objective targets - such as catalytic activity - and multi-objective challenges involving activity–stability trade-offs. Our group employs a range of synthesis strategies, including incipient wetness impregnation and electrodeposition [1], to generate diverse catalyst libraries. These materials are evaluated with respect to several key electrochemical reactions, including the oxygen reduction (ORR) [2], oxygen evolution (OER) [3], and glucose oxidation reactions.
In our newest workflow we apply multi-objective optimization, where we use Pareto analyses to navigate competing performance metrics. By constructing Pareto fronts from GPR models of experimentally measured data, we identify catalyst compositions that represent optimal compromises rather than absolute maxima in any single metric. This provides a rigorous framework for quantifying trade-offs, guiding subsequent exploration, and ultimately accelerating the convergence toward practically relevant electrocatalysts. I will discuss the statistical considerations behind these approaches and highlight recent case studies demonstrating how data-driven strategies can meaningfully enhance digital discovery pipelines in electrocatalysis.
The author acknowledge financial support from the European Union under the ERC Synergy grant DEMI, GA no. 101118768.
nanoGe is a prestigious brand of successful science conferences that are developed along the year in different areas of the world since 2009. Our worldwide conferences cover cutting-edge materials topics like perovskite solar cells, photovoltaics, optoelectronics, solar fuel conversion, surface science, catalysis and two-dimensional materials, among many others.
Previously nanoGe Spring Meeting (NSM) and nanoGe Fall Meeting (NFM), MATSUS is a multiple symposia conference focused on a broad set of topics of advanced materials preparation, their fundamental properties, and their applications, in fields such as renewable energy, photovoltaics, lighting, semiconductor quantum dots, 2-D materials synthesis, charge carriers dynamics, microscopy and spectroscopy semiconductors fundamentals, etc.
International Conference on Hybrid and Organic Photovoltaics
International Conference on Hybrid and Organic Photovoltaics (HOPV) is celebrated yearly in May. The main topics are the development, function and modeling of materials and devices for hybrid and organic solar cells. The field is now dominated by perovskite solar cells but also other hybrid technologies, as organic solar cells, quantum dot solar cells, and dye-sensitized solar cells and their integration into devices for photoelectrochemical solar fuel production.
Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics
The main topics of the Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics (IPEROP) are discussed every year in Asia-Pacific for gathering the recent advances in the fields of material preparation, modeling and fabrication of perovskite and hybrid and organic materials. Photovoltaic devices are analyzed from fundamental physics and materials properties to a broad set of applications. The conference also covers the developments of perovskite optoelectronics, including light-emitting diodes, lasers, optical devices, nanophotonics, nonlinear optical properties, colloidal nanostructures, photophysics and light-matter coupling.
The International Conference on Perovskite Thin Film Photovoltaics Perovskite Photonics and Optoelectronics (NIPHO) is the best place to hear the latest developments in perovskite solar cells as well as on recent advances in the fields of perovskite light-emitting diodes, lasers, optical devices, nanophotonics, nonlinear optical properties, colloidal nanostructures, photophysics and light-matter coupling.