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The search for room-temperature superconductors is a major challenge in modern physics. The discovery of copper-oxide superconductors in 1986 brought hope but also revealed complex mechanisms that are difficult to analyze and compute. In…
The properties of electrons in matter are of fundamental importance. They give rise to virtually all molecular and material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant…
Molecule synthesis through machine learning is one of the fundamental problems in drug discovery. Current data-driven strategies employ one-step retrosynthesis models and search algorithms to predict synthetic routes in a top-bottom manner.…
Predicting the critical temperature $T_c$ of new superconductors is a notoriously difficult task, even for electron-phonon paired superconductors for which the theory is relatively well understood. Early attempts by McMillan and Allen and…
Thermoelectric devices convert temperature gradients into electrical power and vice versa, thus enabling energy scavenging from waste heat, sensing and cooling. Yet, many of these attractive applications are hindered by the limited…
The synthesis of crystalline materials, such as zeolites, remains a significant challenge due to a high-dimensional synthesis space, intricate structure-synthesis relationships and time-consuming experiments. Considering the one-to-many…
We employed a machine-learning assisted approach to search for superconducting hydrides under ambient pressure within an extensive dataset comprising over 150 000 compounds. Our investigation yielded around 50 systems with transition…
Layered, hexagonal crystal structures, like zeta and eta phases, play an important role in ultra-high temperature ceramics, often significantly increasing toughness of carbide composites. Despite their importance open questions remain about…
Thermoelectric materials allow the direct conversion of waste heat into electricity, and novel materials are being investigated for this purpose. Recently, doped Bi$_2$O$_2$Se has shown high application potential. In this study, we discuss…
The technological exploitation of ferroelectricity in CMOS electron devices offers new design opportunities, but also significant challenges from an integration, optimization and modelling perspective. We here revisit the working principle…
Recent recommender systems started to use rating elicitation, which asks new users to rate a small seed itemset for inferring their preferences, to improve the quality of initial recommendations. The key challenge of the rating elicitation…
Charge-order-induced ferroelectrics display important technological applications in spintronics devices due to the possibility of magnetoelectric coupling and fast electronic switching. However, the list of known charge-order-induced…
A novel phenomenological framework for an efficient estimation of the thermo-electric properties at room temperature and elevated temperatures of body-centered cubic (BCC) transition metal concentrated alloys is proposed in this work. The…
Hydrogen diffusion in metals and alloys plays an important role in the discovery of new materials for fuel cell and energy storage technology. While analytic models use hand-selected features that have clear physical ties to hydrogen…
Real-world physical systems, like composite materials and porous media, exhibit complex heterogeneities and multiscale nature, posing significant computational challenges. Computational homogenization is useful for predicting macroscopic…
In this paper, naive Bayesian and C4.5 Decision Tree Classifiers(DTC) are successively applied on materials informatics to classify the engineering materials into different classes for the selection of materials that suit the input design…
We develop a multi-step workflow for the discovery of conventional superconductors, starting with a Bardeen Cooper Schrieffer inspired pre-screening of 1736 materials with high Debye temperature and electronic density of states. Next, we…
Finding new two-dimensional (2D) materials with novel quantum properties is highly desirable for technological innovations. In this work, we studied a series of metal-organic frameworks (MOFs) with different metal cores and discovered…
Oxides have many potentially desirable characteristics for thermoelectric applications, including low cost and stability at high temperatures, but thus far there are few known high $zT$ $n$-type oxide thermoelectrics. In this work, we use…
Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security…