Related papers: Materials informatics based on evolutionary algori…
There has been an increasing demand for materials with special thermal properties, whereas experimental discovery is high-cost and time-consuming. The emerging discipline `Materials Informatics' is an effective approach that can accelerate…
The testing and quality assurance of cryogenic superconducting detectors is a time- and labor-intensive process. As experiments deploy increasingly larger arrays of detectors, new methods are needed for performing this testing quickly.…
Many proteins carry out their biological functions by forming the characteristic tertiary structures. Therefore, the search of the stable states of proteins by molecular simulations is important to understand their functions and…
The 2014-2015 prediction, discovery, and confirmation of record high temperature superconductivity above 200K in H$_3$S, followed by the 2018 extension to superconductivity in the 250-280K range in lanthanum hydride, marks a new era in the…
The experimental search for new thermoelectric materials remains largely confined to a limited set of successful chemical and structural families, such as chalcogenides, skutterudites, and Zintl phases. In principle, computational tools…
Due to its low atomic mass hydrogen is the most promising element to search for high-temperature phononic superconductors. However, metallic phases of hydrogen are only expected at extreme pressures (400 GPa or higher). The measurement of a…
Motivated by the recent discovery of near-room temperature superconductivity in high-pressure superhydrides, we investigate from first-principles the high-pressure superconducting phase diagram of the ternary Ca-B-H system, using ab-initio…
We build random forests models to predict elastic properties and mechanical hardness of a compound, using only its chemical formula as input. The model training uses over 10,000 target compounds and 60 features based on stoichiometric…
Since the implementation of the Materials Genome Project by the Obama administration in the United States, the development of various computational materials databases has fundamentally expanded the choices of industries such as materials…
This paper describes the open Novamag database that has been developed for the design of novel Rare-Earth free/lean permanent magnets. The database software technologies, its friendly graphical user interface, advanced search tools and…
Synthesis prediction is a key accelerator for the rapid design of advanced materials. However, determining synthesis variables such as the choice of precursor materials is challenging for inorganic materials because the sequence of…
It stands to reason that the amount and the quality of data is of key importance for setting up accurate AI-driven models. Among others, a fundamental aspect to consider is the bias introduced during sample selection in database generation.…
Solid state lithium- and sodium-ion batteries utilize solid ionicly conducting compounds as electrolytes. However, the ionic conductivity of such materials tends to be lower than their liquid counterparts, necessitating research efforts…
Finding new superconductors with a high critical temperature ($T_c$) has been a challenging task due to computational and experimental costs. We present a diffusion model inspired by the computer vision community to generate new…
The design of coordination compounds with target properties often requires years of continuous feedback loop between theory, simulations and experiments. In the case of magnetic molecules, this conventional strategy has indeed led to the…
The design of molecules and materials with tailored properties is challenging, as candidate molecules must satisfy multiple competing requirements that are often difficult to measure or compute. While molecular structures, produced through…
Crystal structure prediction algorithms have become powerful tools for materials discovery in recent years, however, they are usually limited to relatively small systems. The main challenge is that the number of local minima grows…
High-temperature superconductivity occurs in strongly correlated materials such as copper oxides and iron-based superconductors. Numerous experimental and theoretical works have been done to identify the key parameters that induce…
Using the data on the superconducting critical temperature ($T_{C}$) for a number of metal hydrides, we found a rule that makes it possible to predict the maximum $T_{C}$ based only on the information about the electronic structure of metal…
The increasing importance of carbon capture technologies for deployment in remediating CO2 emissions, and thus the necessity to improve capture materials to allow scalability and efficiency, faces the challenge of materials development,…