Bridging the complexity gap in computational heterogeneous catalysis with machine learning

T Mou, HS Pillai, S Wang, M Wan, X Han… - Nature Catalysis, 2023 - nature.com
Heterogeneous catalysis underpins a wide variety of industrial processes including energy
conversion, chemical manufacturing and environmental remediation. Significant advances …

Machine learning-assisted low-dimensional electrocatalysts design for hydrogen evolution reaction

J Li, N Wu, J Zhang, HH Wu, K Pan, Y Wang, G Liu… - Nano-Micro Letters, 2023 - Springer
Efficient electrocatalysts are crucial for hydrogen generation from electrolyzing water.
Nevertheless, the conventional" trial and error" method for producing advanced …

Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back

BA Koscher, RB Canty, MA McDonald, KP Greenman… - Science, 2023 - science.org
A closed-loop, autonomous molecular discovery platform driven by integrated machine
learning tools was developed to accelerate the design of molecules with desired properties …

Representations of materials for machine learning

J Damewood, J Karaguesian, JR Lunger… - Annual Review of …, 2023 - annualreviews.org
High-throughput data generation methods and machine learning (ML) algorithms have
given rise to a new era of computational materials science by learning the relations between …

[HTML][HTML] Morphing matter: From mechanical principles to robotic applications

X Yang, Y Zhou, H Zhao, W Huang, Y Wang, KJ Hsia… - Soft Science, 2023 - oaepublish.com
The adaptability of natural organisms in altering body shapes in response to the
environment has inspired the development of artificial morphing matter. These materials …

Machine learning descriptors for data‐driven catalysis study

LH Mou, TT Han, PES Smith, E Sharman… - Advanced …, 2023 - Wiley Online Library
Traditional trial‐and‐error experiments and theoretical simulations have difficulty optimizing
catalytic processes and develo** new, better‐performing catalysts. Machine learning (ML) …

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 …

Active learning streamlines development of high performance catalysts for higher alcohol synthesis

M Suvarna, T Zou, SH Chong, Y Ge, AJ Martín… - Nature …, 2024 - nature.com
Develo** efficient catalysts for syngas-based higher alcohol synthesis (HAS) remains a
formidable research challenge. The chain growth and CO insertion requirements demand …

Zero-dimensional nano-carbons: Synthesis, properties, and applications

D Kurniawan, Z **a, L Dai, KK Ostrikov… - Applied Physics …, 2024 - pubs.aip.org
Zero-dimensional (0D) nano-carbons, including graphene quantum dots, nanodiamonds,
and carbon dots, represent the new generation of carbon-based nanomaterials with …

Designing membranes with specific binding sites for selective ion separations

C Violet, A Ball, M Heiranian, LF Villalobos, J Zhang… - Nature Water, 2024 - nature.com
A new class of membranes that can separate ions of similar size and charge is highly
desired for resource recovery, water reuse and energy storage technologies. These …