AI-driven inverse design of materials: Past, present and future

XQ Han, XD Wang, MY Xu, Z Feng, BW Yao… - Chinese Physics …, 2024 - iopscience.iop.org
The discovery of advanced materials is the cornerstone of human technological
development and progress. The structures of materials and their corresponding properties …

Machine learning approaches for predicting power conversion efficiency in organic solar cells: a comprehensive review

Y Jiang, C Yao, Y Yang, J Wang - Solar RRL, 2024 - Wiley Online Library
Organic solar cells (OSCs), renowned for their lightweight, cost efficiency, and adaptability
nature, stand out as a promising option for develo** renewable energy. Improving the …

Supramolecular Design and Assembly Engineering toward High-Performance Organic Field-Effect Transistors

M Li, M Rogatch, H Chen, X Guo… - Accounts of Materials …, 2024 - ACS Publications
Conspectus Supramolecular assembly describes the dynamic processes in which
molecules of a system organize themselves into ordered patterns or structures through …

Design and virtual screening of donor and non-fullerene acceptor for organic solar cells using long short-term memory model

LF Lv, CR Zhang, R Cao, XM Liu, ML Zhang… - Journal of Materials …, 2024 - pubs.rsc.org
In organic solar cells (OSCs), electron donor–acceptor materials are key factors influencing
device performance. However, traditional experimental methods for develo** new, high …

The Key Descriptors for Predicting the Exciton Binding Energy of Organic Photovoltaic Materials

L Zhu, M Huang, G Han, Z Wei, Y Yi - Angewandte Chemie, 2025 - Wiley Online Library
Exciton binding energy (Eb) is a key parameter to determine the mechanism and
performance of organic optoelectronic devices. Small Eb benefits to reduce the interfacial …

Supramolecular self-assembly strategy for the enhanced solubility/dissolution rate and anti-cancer efficacy of osimertinib: Insights from multi-component crystals to …

X Liang, Y Wu, Y Deng, X Zeng, S Shan, Y Jiang… - Chemical Engineering …, 2024 - Elsevier
Multi-component crystal based on supramolecular self-assembly is an effective strategy to
modify the physicochemical properties of poorly water-soluble drugs. In this study, eight …

Molecular Design and High‐Throughput Virtual Screening of Electron Donor and Non‐fullerene Acceptors for Organic Solar Cells

R Cao, CR Zhang, M Li, XM Liu, ML Zhang… - Solar …, 2024 - Wiley Online Library
The complicated trilateral relationships among molecular structures, properties, and
photovoltaic performances of electron donor and acceptor materials hinder the rapid …

Prediction of the viscosity of green deep eutectic solvents by constructing ensemble model based on machine learning

H Liu, H Xu, W Zhu, Y Zhou, K Xue, Z Zhu… - Chemical Engineering …, 2025 - Elsevier
Deep eutectic solvents (DESs), as novel green and sustainable solvents, play an important
role in industrial mass and heat transfer processes due to their viscosity. In this study, four …

Ultrafast Highly Sensitive Self‐Powered MSIM Photodetector Based on Organic Semiconductor/Dielectric Interfaces for Broadband Visible to Near‐Infrared …

S Singh, R Suthar, A Tomimatsu, P Rani… - Advanced Functional …, 2025 - Wiley Online Library
The growing importance of high‐speed and energy‐efficient photodetectors in broadband
communication has sparked widespread interest in organic materials owing to their tunable …

Deep Learning Accelerated High-throughput Screening of Organic Solar Cells

W Zhang, Y Zou, X Wang, J Chen, D Xu - Journal of Materials …, 2025 - pubs.rsc.org
Organic solar cells (OSCs) have aroused impressive interest owing to the advantages in
flexibility, lightweight, non-toxicity, and transparency. However, it is not feasible to explore …