Design of functional and sustainable polymers assisted by artificial intelligence

H Tran, R Gurnani, C Kim, G Pilania, HK Kwon… - Nature Reviews …, 2024 - nature.com
Artificial intelligence (AI)-based methods continue to make inroads into accelerated
materials design and development. Here, we review AI-enabled advances made in the …

Machine Learning‐Assisted Property Prediction of Solid‐State Electrolyte

J Li, M Zhou, HH Wu, L Wang, J Zhang… - Advanced Energy …, 2024 - Wiley Online Library
Abstract Machine learning (ML) exhibits substantial potential for predicting the properties of
solid‐state electrolytes (SSEs). By integrating experimental or/and simulation data within ML …

Materials cartography: A forward-looking perspective on materials representation and devising better maps

SB Torrisi, MZ Bazant, AE Cohen, MG Cho… - APL Machine …, 2023 - pubs.aip.org
Machine learning (ML) is gaining popularity as a tool for materials scientists to accelerate
computation, automate data analysis, and predict materials properties. The representation of …

A materials discovery framework based on conditional generative models applied to the design of polymer electrolytes

A Khajeh, X Lei, W Ye, Z Yang, L Hung… - Digital …, 2025 - pubs.rsc.org
In this work, we introduce a computational polymer discovery framework that efficiently
designs polymers with tailored properties. The framework comprises three core components …

De novo design of polymer electrolytes using GPT-based and diffusion-based generative models

Z Yang, W Ye, X Lei, D Schweigert, HK Kwon… - npj Computational …, 2024 - nature.com
Solid polymer electrolytes offer promising advancements for next-generation batteries,
boasting superior safety, enhanced specific energy, and extended lifespans over liquid …

[HTML][HTML] A cloud platform for sharing and automated analysis of raw data from high throughput polymer MD simulations

T **e, HK Kwon, D Schweigert, S Gong… - APL Machine …, 2023 - pubs.aip.org
Open material databases storing thousands of material structures and their properties have
become the cornerstone of modern computational materials science. Yet, the raw simulation …

Machine Learning Approaches in Polymer Science: Progress and Fundamental for a New Paradigm

C **e, H Qiu, L Liu, Y You, H Li, Y Li, Z Sun, J Lin… - …, 2025 - Wiley Online Library
Machine learning (ML), material genome, and big data approaches are highly overlapped in
their strategies, algorithms, and models. They can target various definitions, distributions …

Basic Concepts and Tools of Artificial

K FERJI - chemrxiv.org
In recent years, artificial intelligence (AI) has emerged as a transformative tool for
addressing scientific and technical challenges across various disciplines. AI enables data …