Theoretical prediction and shape-controlled synthesis of two-dimensional semiconductive Ni3TeO6

J Fernández-Catalá, AA Kistanov, Y Bai… - npj 2D Materials and …, 2023 - nature.com
Current progress in two-dimensional (2D) materials explorations leads to constant specie
enrichments of possible advanced materials down to two dimensions. The metal …

Data-driven design of novel halide perovskite alloys

A Mannodi-Kanakkithodi, MKY Chan - Energy & Environmental …, 2022 - pubs.rsc.org
The great tunability of the properties of halide perovskites presents new opportunities for
optoelectronic applications as well as significant challenges associated with exploring …

Accelerated discovery of novel garnet-type solid-state electrolyte candidates via machine learning

J Sun, S Kang, J Kim, K Min - ACS Applied Materials & Interfaces, 2023 - ACS Publications
All-solid-state batteries (ASSBs) have attracted considerable attention because of their
higher energy density and stability than conventional lithium-ion batteries (LIBs). For the …

Searching for Mechanically Superior Solid-State Electrolytes in Li-Ion Batteries via Data-Driven Approaches

E Choi, J Jo, W Kim, K Min - ACS applied materials & interfaces, 2021 - ACS Publications
Li-ion solid-state electrolytes (SSEs) have great potential, but their commercialization is
limited due to interfacial contact stability issues and the formation and growth of dendrites. In …

Factors controlling oxophilicity and carbophilicity of transition metals and main group metals

GO Kayode, MM Montemore - Journal of Materials Chemistry A, 2021 - pubs.rsc.org
The strength of interaction between a metal and oxygen and/or carbon is a crucial factor for
catalytic performance, materials stability, and other important applications. While these are …

In silico high-throughput design and prediction of structural and electronic properties of low-dimensional metal–organic frameworks

Z Zhang, DS Valente, Y Shi, DK Limbu… - … Applied Materials & …, 2023 - ACS Publications
The advent of π-stacked layered metal–organic frameworks (MOFs), which offer electrical
conductivity on top of permanent porosity and high surface area, opened up new horizons …

Exploring the mathematic equations behind the materials science data using interpretable symbolic regression

G Wang, E Wang, Z Li, J Zhou… - Interdisciplinary Materials, 2024 - Wiley Online Library
Symbolic regression (SR), exploring mathematical expressions from a given data set to
construct an interpretable model, emerges as a powerful computational technique with the …

Machine learning assisted discovering of new M2X3-type thermoelectric materials

D Chen, F Jiang, L Fang, YB Zhu, CC Ye, WS Liu - Rare Metals, 2022 - Springer
Recent years have witnessed a continuous discovering of new thermoelectric materials
which has experienced a paradigm shift from try-and-error efforts to experience-based …

Efficient first principles based modeling via machine learning: from simple representations to high entropy materials

K Li, K Choudhary, B DeCost, M Greenwood… - Journal of Materials …, 2024 - pubs.rsc.org
High-entropy materials (HEMs) have recently emerged as a significant category of materials,
offering highly tunable properties. However, the scarcity of HEM data in existing density …

Harnessing data using symbolic regression methods for discovering novel paradigms in physics

J Guo, WJ Yin - Science China Physics, Mechanics & Astronomy, 2024 - Springer
In recent years, machine-learning methods have profoundly impacted research in the
interdisciplinary fields of physics. However, most machine-learning models lack …