Results 71 to 80 of about 11,985 (187)

Revisiting Target‐Aware de novo Molecular Generation with TarPass: Between Rational Design and Texas Sharpshooter

Advanced Science, EarlyView.
TarPass provides a rigorous benchmark for target‐aware de novo molecular generation by jointly evaluating protein‐ligand interactions, molecular plausibility, and drug‐likeness on 18 well‐studied targets. Results show that current models often fail to consistently surpass random baseline in target‐specific enrichment, while post hoc multi‐tier virtual ...
Rui Qin, Zijie Chen, Yurong Li, Meijing Fang, Longji Shen, Yilong Su, Odin Zhang, Qinghan Wang, Qun Su, Jike Wang, Tingjun Hou, Yu Kang   +11 more
wiley   +1 more source

Exceptional Antimodes in Multi‐Drive Cavity Magnonics

Advanced Electronic Materials, EarlyView.
Driven‐dissipative cavity‐magnonics provides a flexible platform for engineering non‐Hermitian physics such as exceptional points. Here, using a four‐port, three‐mode system with controllable microwave interference, antimodes and coherent perfect extinction (CPE) are realized, enabling active tuning to antimode exceptional points.
Mawgan A. Smith, Ryan D. McKenzie, Alban Joseph, Robert L. Stamps, Rair Macêdo   +4 more
wiley   +1 more source

MXenes: Bridging the Gap Between Advanced Materials and Sustainable Technologies in Energy and Environmental Applications

Advanced Electronic Materials, EarlyView.
MXenes, a family of two‐dimensional transition metal carbides and nitrides, exhibit exceptional physical and chemical properties tunable through surface functionalization. This review summarizes recent advances in MXene synthesis, property modulation, and composite fabrication.
Fatemeh Saeedi, Erfan Zare, Reza Ansari, Mojtaba Haghgoo, Saeid Sahmani   +4 more
wiley   +1 more source

Oxygen‐Driven Structural Reorganization by Trace Water Enabling Fast Li‐Ion Transport in a Pliable Solid Electrolyte

Advanced Energy Materials, EarlyView.
Trace water is acting as a constructive mediator in 2LiCl–GaF3, markedly increasing ionic conductivity while reorganizing local coordination. Hydration creates localized Li+ solvation environments and partially dissociates ion pairs, enhancing Li‐ion mobility.
Youngkyung Kim, Jae‐Seung Kim, Kwang Ho Shin, Jingyu Choi, Beom Jin Park, Jinyeong Choe, Jiwon Seo, Chanhyun Park, Jeongjae Lee, Dong‐Hwa Seo, Sung‐Kyun Jung   +10 more
wiley   +1 more source

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

Topology‐Aware Machine Learning for High‐Throughput Screening of MOFs in C8 Aromatic Separation

Advanced Intelligent Discovery, EarlyView.
We screened 15,335 Computation‐Ready, Experimental Metal–Organic Frameworks (CoRE‐MOFs) using a topology‐aware machine learning (ML) model that integrates structural, chemical, pore‐size, and topological descriptors. Top‐performing MOFs exhibit aromatic‐enriched cavities and open metal sites that enable π–π and C–H···π interactions, serving as ...
Yu Li, Honglin Li, Jialu Li, Wan‐Lu Li
wiley   +1 more source

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

Accelerating Primary Screening of USP8 Inhibitors from Drug Repurposing Databases with Tree‐Based Machine Learning

Advanced Intelligent Discovery, EarlyView.
This study introduces a tree‐based machine learning approach to accelerate USP8 inhibitor discovery. The best‐performing model identified 100 high‐confidence repurposable compounds, half already approved or in clinical trials, and uncovered novel scaffolds not previously studied. These findings offer a solid foundation for rapid experimental follow‐up,
Yik Kwong Ng, Sharon Ai Er Lam, Wei Chun Lim, Hannah Hui Min Toh, Shi Jun Ang   +4 more
wiley   +1 more source

The Crystal Chemistry and Topology of Modular Structures. III. 2D and 3D Zeolites Containing Tetrahedral Layers with the Apophyllite-Type Topology. [PDF]

Molecules
Aksenov SM, Chukanov NV, Rastsvetaeva RK, Pushcharovsky DY, Deyneko DV, Kalashnikova GO, Tananaev IG, Burns PC.   +7 more
europepmc   +1 more source

AI‐Guided Co‐Optimization of Advanced Field‐Effect Transistors: Bridging Material, Device, and Fabrication Design

Advanced Intelligent Discovery, EarlyView.
This article outlines how artificial intelligence could reshape the design of next‐generation transistors as traditional scaling reaches its limits. It discusses emerging roles of machine learning across materials selection, device modeling, and fabrication processes, and highlights hierarchical reinforcement learning as a promising framework for ...
Shoubhanik Nath, Shauryaraj K. Jilkar, Aditya Udgaonkar, Yu (Joe) Lu, Ali Mesbah   +4 more
wiley   +1 more source