Machine learning for perovskite materials design and discovery

Q Tao, P Xu, M Li, W Lu - Npj computational materials, 2021 - nature.com
The development of materials is one of the driving forces to accelerate modern scientific
progress and technological innovation. Machine learning (ML) technology is rapidly …

Develo** sustainable, high-performance perovskites in photocatalysis: design strategies and applications

H Mai, D Chen, Y Tachibana, H Suzuki, R Abe… - Chemical Society …, 2021 - pubs.rsc.org
Solar energy is attractive because it is free, renewable, abundant and sustainable.
Photocatalysis is one of the feasible routes to utilize solar energy for the degradation of …

A machine learning-based alloy design system to facilitate the rational design of high entropy alloys with enhanced hardness

C Yang, C Ren, Y Jia, G Wang, M Li, W Lu - Acta Materialia, 2022 - Elsevier
Trapped by time-consuming traditional trial-and-error methods and vast untapped
composition space, efficiently discovering novel high entropy alloys (HEAs) with exceptional …

Machine learning: accelerating materials development for energy storage and conversion

A Chen, X Zhang, Z Zhou - InfoMat, 2020 - Wiley Online Library
With the development of modern society, the requirement for energy has become
increasingly important on a global scale. Therefore, the exploration of novel materials for …

Data-driven-aided strategies in battery lifecycle management: prediction, monitoring, and optimization

L Xu, F Wu, R Chen, L Li - Energy Storage Materials, 2023 - Elsevier
Predicting, monitoring, and optimizing the performance and health of a battery system
entails a variety of complex variables as well as unpredictability in given conditions. Data …

Autonomous discovery in the chemical sciences part I: Progress

CW Coley, NS Eyke, KF Jensen - … Chemie International Edition, 2020 - Wiley Online Library
This two‐part Review examines how automation has contributed to different aspects of
discovery in the chemical sciences. In this first part, we describe a classification for …

Understanding defects in perovskite solar cells through computation: current knowledge and future challenge

Z Guo, M Yuan, G Chen, F Liu, R Lu… - Advanced …, 2024 - Wiley Online Library
Lead halide perovskites with superior optoelectrical properties are emerging as a class of
excellent materials for applications in solar cells and light‐emitting devices. However …

Machine learning in perovskite solar cells: recent developments and future perspectives

NK Bansal, S Mishra, H Dixit, S Porwal… - Energy …, 2023 - Wiley Online Library
Within a short period of time, perovskite solar cells (PSC) have attracted paramount research
interests among the photovoltaic (PV) community. Usage of machine learning (ML) into PSC …

Activity origin and design principles for oxygen reduction on dual-metal-site catalysts: a combined density functional theory and machine learning study

X Zhu, J Yan, M Gu, T Liu, Y Dai, Y Gu… - The journal of physical …, 2019 - ACS Publications
Dual-metal-site catalysts (DMSCs) are emerging as a new frontier in the field of oxygen
reduction reaction (ORR). However, there is a lack of design principles to provide a …

Recent Advances in Machine Learning‐Assisted Multiscale Design of Energy Materials

B Mortazavi - Advanced Energy Materials, 2024 - Wiley Online Library
This review highlights recent advances in machine learning (ML)‐assisted design of energy
materials. Initially, ML algorithms were successfully applied to screen materials databases …