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Bridging the complexity gap in computational heterogeneous catalysis with machine learning
Heterogeneous catalysis underpins a wide variety of industrial processes including energy
conversion, chemical manufacturing and environmental remediation. Significant advances …
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 …
Nevertheless, the conventional" trial and error" method for producing advanced …
Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back
A closed-loop, autonomous molecular discovery platform driven by integrated machine
learning tools was developed to accelerate the design of molecules with desired properties …
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 …
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
The adaptability of natural organisms in altering body shapes in response to the
environment has inspired the development of artificial morphing matter. These materials …
environment has inspired the development of artificial morphing matter. These materials …
Machine learning descriptors for data‐driven catalysis study
Traditional trial‐and‐error experiments and theoretical simulations have difficulty optimizing
catalytic processes and develo** new, better‐performing catalysts. Machine learning (ML) …
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
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 …
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
Develo** efficient catalysts for syngas-based higher alcohol synthesis (HAS) remains a
formidable research challenge. The chain growth and CO insertion requirements demand …
formidable research challenge. The chain growth and CO insertion requirements demand …
Zero-dimensional nano-carbons: Synthesis, properties, and applications
Zero-dimensional (0D) nano-carbons, including graphene quantum dots, nanodiamonds,
and carbon dots, represent the new generation of carbon-based nanomaterials with …
and carbon dots, represent the new generation of carbon-based nanomaterials with …
Designing membranes with specific binding sites for selective ion separations
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 …
desired for resource recovery, water reuse and energy storage technologies. These …