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Electron backscatter diffraction is one of the most prevalent techniques used for microstructural characterization. In recent years, there has been an increase in the use of data-driven methods to analyze raw Kikuchi patterns. However, most…
Accelerated materials discovery is an urgent demand to drive advancements in fields such as energy conversion, storage, and catalysis. Property-directed generative design has emerged as a transformative approach for rapidly discovering new…
Systematic and automatic calculations of the electronic band structure are a crucial component of computationally-driven high-throughput materials screening. An algorithm, for any crystal, to derive a unique description of the crystal…
We present a novel method for predicting binary phase diagrams through the automatic construction of a minimal basis set of representative templates. The core assumption is that any materials space can be divided into a small number of…
The need to reduce the environmental impact of inorganic electronic systems is pressing. Although the field of organic electronics provides a potential solution to this issue, research and optimization is still majorly carried out on glass…
Crystal structure prediction (CSP) stands as a powerful tool in materials science, driving the discovery and design of innovative materials. However, existing CSP methods heavily rely on formation enthalpies derived from density functional…
The discovery of molecules with tailored optoelectronic properties such as specific frequency and intensity of absorption or emission is a major challenge in creating next-generation organic light-emitting diodes (OLEDs) and photovoltaics.…
Inverse design of inorganic crystals, in which structures are generated to satisfy a target property while preserving diversity and physical plausibility, remains more demanding than ab initio generation, as property conditioning can…
For natural frequency optimization of engineering structures, cellular composites have been shown to possess an edge over solid. However, existing multiscale design methods for cellular composites are either computationally exhaustive or…
With the availability of extensive databases of inorganic materials, data-driven approaches leveraging machine learning have gained prominence in materials science research. In this study, we propose an innovative adaptation of data-driven…
Due to the highly complex chemical structure of biomolecules, the extensive understanding of the electronic information for proteomics can be challenging. Here, we constructed a charge transfer database at residue level derived from…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
In this work, we focus on the early design phase of cruise ship hulls, where the designers are tasked with ensuring the structural resilience of the ship against extreme waves while reducing steel usage and respecting safety and…
Computational methods that automatically extract knowledge from data are critical for enabling data-driven materials science. A reliable identification of lattice symmetry is a crucial first step for materials characterization and…
Machine learning (ML) models for electronic structure typically rely on large datasets generated by computationally expensive Kohn-Sham density functional theory calculations, as it is not known a priori which portions of the data are…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
Electron density prediction stands as a cornerstone challenge in molecular systems, pivotal for various applications such as understanding molecular interactions and conducting precise quantum mechanical calculations. However, the scaling…
Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable changes in structural and electronic properties under compression. There has been intense debate about the structure of dense Li, and recent…
Directly manipulating the atomic structure to achieve a specific property is a long pursuit in the field of materials. However, hindered by the disordered, non-prototypical glass structure and the complex interplay between structure and…