Publication date: 17th July 2025
The progress in first-principles codes and supercomputing capabilities have given birth to the so-called high-throughput (HT) ab initio approach, thus allowing for the identification of many new compounds for a variety of applications. A number of databases have thus become available online, providing access to properties of materials, mainly ground‑state though. Indeed, for more complex properties (e.g., linear responses), the HT approach is still problematic because of the required CPU time. To overcome this limitation, machine learning approaches have recently attracted much attention.
In this talk, I will review recent progress in materials informatics focusing on the response properties of inorganic materials which play of key role in various physical phenomena such as linear and non-linear optics, thermal conductivity, superconductivity, or ferroelectricity. I will first present our HT calculations of the response properties based on density functional perturbation theory. I will briefly introduce the OPTIMADE API [1,2] that was developed for searching the leading materials databases using the same queries. I will review the MODNet framework [3,4] for predicting materials properties and which is particularly well suited for limited datasets through the selection of physically meaningful features. Finally, I will show how these tools can be combined in an active learning loop to discover materials with specific properties.
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.