Results 211 to 220 of about 1,420,917 (304)

A Unified Hierarchical Multiscale Fusion Framework for Drug–Target Affinity Prediction: From Benchmark Performance to Nanomolar Inhibitor Discovery

Advanced Science, EarlyView.
A multimodal fusion framework integrating sequence, atomic, and fragment representations captures drug–target interactions across multiple scales. The model delivers strong predictive performance and enables efficient virtual screening. Applied to hematopoietic progenitor kinase 1 (HPK1), it identifies structurally diverse inhibitors with nanomolar ...
Shuo Liu, Xiang Zhang, Haixia Feng, Yuquan Li, Xiaoqing Gong, Yong Liang, Xiaojun Yao, Huanxiang Liu   +7 more
wiley   +1 more source

Adaptive primal-dual Q-learning for electric vehicle route optimization on real-world charging networks. [PDF]

Sci Rep
Kumar SR, Raj RDA, Pallakonda A, Sreelakshmi K, Prakasha KK.   +4 more
europepmc   +1 more source

Quantum‐Trained AI Enables Inverse Design of Organic Frontier Orbitals at Billion‐Scale

Advanced Science, EarlyView.
Quantum‐trained AI links molecular substructures to frontier‐orbital energetics and enables interpretable screening across nearly one billion GDB‐13 molecules. By combining fragment‐ and ring‐level insights with donor–acceptor energy alignment against ITIC, the framework narrows an immense chemical space to a small set of promising candidates and ...
Yeongnam Ko, Se Jin Kim, Ki Chul Kim
wiley   +1 more source

Disorder Driven Anisotropic Nonlinear Hall Effect in the Kagome Metal YbCo6Ge6 at Room Temperature

Advanced Science, EarlyView.
The intrinsic structural disorder and short‐range correlated motifs in the kagome metal YbCo6Ge6 constitute the primary mechanism for a robust and anisotropic nonlinear Hall effect (NLHE). This effect is sustained across a wide temperature range, achieving a nonlinear responsivity of up to ∼4.5 × 10−3 m/V at 70 K, higher than known disordered and ...
Qurat Ul Ain, Weiyao Zhao, Thanh Tung Huynh, Yuefeng Yin, Fang Tang, Yong Fang, Junlin Yan, Jacek Jasieniak, Timothy Petersen, Yang Liu, Nikhil V. Medhekar, Julie Karel   +11 more
wiley   +1 more source

Photoactivation‐Enabled Tunable Room‐Temperature Phosphorescence and Thermally Activated Delayed Fluorescence in Crystalline Materials

Advanced Science, EarlyView.
This work is the first to demonstrate the regulation of photoactivated room‐temperature phosphorescence (RTP) and thermally activated delayed fluorescence (TADF) in crystalline materials without any pretreatment. Furthermore, we reveal the underlying mechanisms by uncovering the role of host‐guest energy level alignment, exciton lifetime, crystallinity,
Lisha Zhang, Yongping Wu, Ihor Sahalianov, Lei Zhou, Glib Baryshnikov, Xiang Ma   +5 more
wiley   +1 more source

The 6G integrated perception and networking technology enables the low-altitude economy to achieve carbon neutrality: Dynamic sleep strategy for eVTOL wireless charging based on time-energy-carbon coupling. [PDF]

PLoS One
Chen H, Wang X, Yuan L, Gong J.
europepmc   +1 more source

Supercapacitor Safety: Overcharge‐Induced Failure Mechanisms in Electrochemical Double‐Layer Capacitors

Advanced Science, EarlyView.
Time‐resolved synchrotron radiography reveals the internal evolution of electrochemical double‐layer capacitors under abusive overcharge. EDLCs are shown to follow a thermally driven failure pathway involving electrolyte decomposition, gas generation, and structural collapse, distinct from chemically driven thermal runaway effects of Lithium‐ion ...
Thomas Dore, Inez Kesuma, Abdus S. Ali, Jonas Pfaff, Yuxiao Jin, Rosalie Hamill, Mark Buckwell, Hamish Reid, Thomas Finco, Zeyu Sun, Yuanze Li, Sebastian Schopferer, Siegfried Nau, Nils Böttcher, Henning Markötter, Alexander J. E. Rettie, James Robinson, Paul R. Shearing, Alexander Rack, Thomas S. Miller   +19 more
wiley   +1 more source

An AI-driven framework for evaluating local and state authorities' permitting processes. [PDF]

Sci Rep
Desai RR, Renganathan U, Olson R, Andrews-Sharer E, Frey N, Danner A, Buster G, Titus J, Crisostomo N.   +8 more
europepmc   +1 more source

Similarity‐Enhanced Representation Learning of Non‐Canonical Amino Acids for Therapeutic Peptide Modeling

Advanced Science, EarlyView.
Non‐canonical amino acids (ncAAs) enhance peptide therapeutics but remain difficult to model computationally. SinCAA, a similarity‐enhanced pretraining framework, jointly optimizes contrastive learning guided by a novel conformational similarity metric with masked node reconstruction, capturing both functional relationships and chemical identity of ...
Chencheng Xu, Lesong Wei, Jianmin Wang, Yuanpeng Xiong, Ruochi Zhang, Yu Wang, Chao Zha, Qiangcheng Zeng, Xin Gao   +8 more
wiley   +1 more source

Dependable AI for electric power grid operation requires staged auditable deployment. [PDF]

Commun Eng
Musleh AS.
europepmc   +1 more source