Rise of machine learning potentials in heterogeneous catalysis: Developments, applications, and prospects

S Choung, W Park, J Moon, JW Han - Chemical Engineering Journal, 2024‏ - Elsevier
The urgency of tackling climate change is driving a global shift towards renewable sources
of energy, with a growing contribution from alternative energy sources such as solar, wind …

[HTML][HTML] Integrating artificial intelligence in energy transition: A comprehensive review

Q Wang, Y Li, R Li - Energy Strategy Reviews, 2025‏ - Elsevier
The global energy transition, driven by the imperative to mitigate climate change, demands
innovative solutions to address the technical, economic, and social challenges of …

Leveraging language representation for materials exploration and discovery

J Qu, YR **e, KM Ciesielski, CE Porter… - npj Computational …, 2024‏ - nature.com
Data-driven approaches to materials exploration and discovery are building momentum due
to emerging advances in machine learning. However, parsimonious representations of …

Towards atom-level understanding of metal oxide catalysts for the oxygen evolution reaction with machine learning

JR Lunger, J Karaguesian, H Chun, J Peng… - npj Computational …, 2024‏ - nature.com
Green hydrogen production is crucial for a sustainable future, but current catalysts for the
oxygen evolution reaction (OER) suffer from slow kinetics, despite many efforts to produce …

Machine-learning-accelerated simulations to enable automatic surface reconstruction

X Du, JK Damewood, JR Lunger, R Millan… - Nature Computational …, 2023‏ - nature.com
Understanding material surfaces and interfaces is vital in applications such as catalysis or
electronics. By combining energies from electronic structure with statistical mechanics, ab …

Machine learning-accelerated discovery of heat-resistant polysulfates for electrostatic energy storage

H Li, H Zheng, T Yue, Z **e, SP Yu, J Zhou, T Kapri… - Nature Energy, 2025‏ - nature.com
The development of heat-resistant dielectric polymers that withstand intense electric fields at
high temperatures is critical for electrification. Balancing thermal stability and electrical …

Accelerating the prediction of inorganic surfaces with machine learning interatomic potentials

K Noordhoek, C Bartel - Nanoscale, 2024‏ - pubs.rsc.org
The surface properties of solid-state materials often dictate their functionality, especially for
applications where nanoscale effects become important. The relevant surface (s) and their …

When Metal Nanoclusters Meet Smart Synthesis

Z Yang, A Shi, R Zhang, Z Ji, J Li, J Lyu, J Qian… - ACS …, 2024‏ - ACS Publications
Atomically precise metal nanoclusters (MNCs) represent a fascinating class of ultrasmall
nanoparticles with molecule-like properties, bridging conventional metal–ligand complexes …

Matsciml: A broad, multi-task benchmark for solid-state materials modeling

KLK Lee, C Gonzales, M Nassar, M Spellings… - arxiv preprint arxiv …, 2023‏ - arxiv.org
We propose MatSci ML, a novel benchmark for modeling MATerials SCIence using Machine
Learning (MatSci ML) methods focused on solid-state materials with periodic crystal …

Geometric data analysis-based machine learning for two-dimensional perovskite design

CS Hu, R Mayengbam, MC Wu, K **a… - Communications …, 2024‏ - nature.com
With extraordinarily high efficiency, low cost, and excellent stability, 2D perovskite has
demonstrated a great potential to revolutionize photovoltaics technology. However …