Results 71 to 80 of about 1,251 (184)

Smart Exploration of Perovskite Photovoltaics: From AI Driven Discovery to Autonomous Laboratories

Advanced Energy Materials, EarlyView.
In this review, we summarize the fundamentals of AI in automated materials science, and review AI applications in perovskite solar cells. Then, we sum up recent progress in AI‐guided manufacturing optimization, and highlight AI‐driven high‐throughput and autonomous laboratories.
Wenning Chen, Zheyu Zhang, Kelvian T. Mularso, Bonghyun Jo, Hyun Suk Jung   +4 more
wiley   +1 more source

Machine Learning Interatomic Potentials for Energy Materials: Architectures, Training Strategies, and Applications

Advanced Energy Materials, EarlyView.
Machine learning interatomic potentials bridge quantum accuracy and computational efficiency for materials discovery. Architectures from Gaussian process regression to equivariant graph neural networks, training strategies including active learning and foundation models, and applications in solid‐state electrolytes, batteries, electrocatalysts ...
In Kee Park, Saeed Pourasad, Jinhong Mun, Arunkumar Chitteth Rajan, Tae Hyeon Park, Anand Rohit, Mohammad Zafari, Tan‐Lien Pham, Eunjae Jung, Bonseung Koo, Miran Ha, Gi Beom Sim, Hyun Gyu Park, Won Woong Choi, Kwanghyeon Jo, Soohaeng Yoo Willow, David ChangMo Yang, Chang Woo Myung, Geunsik Lee, Kwang S. Kim   +19 more
wiley   +1 more source

Incorporation of Organic Counter‐Cations Into Poly(Heptazine Imide) Networks for Promoting Proton‐Coupled Electron Transfer During Photocatalytic H2O2 Evolution

Angewandte Chemie, EarlyView.
Incorporation of N‐based onium ions into the ionic framework of poly(heptazine imide) was obtained via protonation‐deprotonation of PHI frameworks arising from a parent Na‐containing analogue. Particularly, methylammonium moieties, through their small molecular size, hydrogen bonding capabilities and rotational mobility, appear to stabilize ...
Dingqiao Ji, Hikmat Binyaminov, Desiree Leistenschneider, Martin Oschatz, Paolo Giusto, Markus Antonietti, Horațiu Szalad   +6 more
wiley   +2 more sources

Automated generative process synthesis via transformer‐based dual‐loop simulation and optimization

AIChE Journal, EarlyView.
Abstract This study presents a novel framework for automated generative process synthesis, addressing the complexity of simultaneously optimizing discrete topologies and continuous operating variables. To overcome conventional superstructure limitations, we propose a dual‐loop architecture integrating generative transformers with rigorous process ...
Yeong Woo Son, Chan Kim, Ji Hun Pak, Hain Lee, Jong Min Lee   +4 more
wiley   +1 more source

Enzymatic Encoding of Topology in an Intrinsically Disordered Single‐Chain Protein

Angewandte Chemie, EarlyView.
Enzymatic intramolecular cross‐linking enables topology control in intrinsically disordered proteins, yielding SCNPs with reproducible cavity architectures. Using β‐casein and microbial transglutaminase, sparse, sequence‐resolved constraints drive compact collapse without inducing secondary structure.
Joshua Johani, Kristin Eichelberger, Olga Guskova, Simbulele Charlotte Dunjwa, Hans Bolinsson, Anna‐Maria Börjesdotter, Lars Nilsson, Doris Jaros, Harald Rohm, Albena Lederer   +9 more
wiley   +2 more sources

Deep Learning‐Assisted Design of Mechanical Metamaterials

Advanced Intelligent Discovery, EarlyView.
This review examines the role of data‐driven deep learning methodologies in advancing mechanical metamaterial design, focusing on the specific methodologies, applications, challenges, and outlooks of this field. Mechanical metamaterials (MMs), characterized by their extraordinary mechanical behaviors derived from architected microstructures, have ...
Zisheng Zong, Pu Wen, Zhiping Chai, Dunxuan Wu, Han Ding, Zhigang Wu   +5 more
wiley   +1 more source

Inverse Vulcanization Through Epoxide Chemistry: A Low Temperature Non‐Olefin Route to Sulfur‐Rich Polymer Networks

Angewandte Chemie, EarlyView.
Epoxide monomers undergo base‐catalyzed ring‐opening copolymerization with elemental sulfur to afford sulfur‐rich polymers under mild conditions. The resulting materials exhibit excellent mechanical performance, strong adhesion (up to 10 MPa on stainless steel), and outstanding reprocessability.
Pan Yang, Youfu Wang, Xinyuan Zhu, Jinhong Jia, Xiaofeng Wu, Tom Hasell   +5 more
wiley   +2 more sources

Evolution of Physical Intelligence Across Scales

Advanced Intelligent Discovery, EarlyView.
By following the evolution of physical intelligence across scales, this article shows how intelligence arises from materials, structures, physical interactions, and collectives. It establishes physical intelligence as the evolutionary foundation upon which embodied intelligence is built.
Ke Liu, Tianyun Huang, Aming Li, Pengyu Lv, Tingting Qin, Wenhui Chen, Hui Wei, Huiling Duan   +7 more
wiley   +1 more source

Metal‐Free Active Template: A Straightforward Route to 4‐Aminopyridinium‐Based Rotaxane Molecular Shuttles

Angewandte Chemie, EarlyView.
Leigh's metal‐free active template‐based SNAr of an amine on halogenopyridiniums, in the presence of a crown ether, successfully afforded 4‐aminopyridinium‐containing rotaxanes. Further molecular machinery was carried out by deprotonation‐then‐carbamoylation of the conjugated amino moiety.
Ivaylo Stoyanov, Arie van der Lee, Frédéric Coutrot   +2 more
wiley   +2 more sources

A Unifying Approach to Self‐Organizing Systems Interacting via Conservation Laws

Advanced Intelligent Discovery, EarlyView.
The article develops a unified way to model and analyze self‐organizing systems whose interactions are constrained by conservation laws. It represents physical/biological/engineered networks as graphs and builds projection operators (from incidence/cycle structure) that enforce those constraints and decompose network variables into constrained versus ...
F. Barrows, G. Zhang, S. Anand, Z. Chen, J. Lin, A. Desai, S. Martiniani, F. Caravelli   +7 more
wiley   +1 more source