The electrochemical series is a useful tool in electrochemistry, but its effectiveness in
materials chemistry is limited by the fact that the standard electrochemical series is based on …

Two compounds were discovered in the well-studied BaO-Y2O3-SiO2 phase field. Two
different experimental routines were used for the exploration of this system due to the …

C–H borylation is a high-value transformation in the synthesis of lead candidates for the
pharmaceutical industry because a wide array of downstream coupling reactions is …

Directly applying big language models for material and molecular design is not
straightforward, particularly for real-scenario cases, where experimental validation accuracy …

We present a comprehensive data platform for 2D materials research, https://2DMat.
ChemDX. org, and a newly constructed 2D database collected through the platform. This …

High-dimensional representations of the elements have become common within the field of
materials informatics to build useful, structure-agnostic models for the chemistry of materials …

Crystal structure prediction (CSP) is now increasingly used in discovering novel materials
with applications in diverse industries. However, despite decades of developments and …

Due to the vast chemical space, discovering materials with a specific function is challenging.
Chemical formulas are obligated to conform to a set of exacting criteria, such as charge …

In this study, we employ data-driven and first-principles methods (machine learning, density-
functional theory and language model) to comprehensively explore crystal structures …