Results 191 to 200 of about 2,736,043 (300)

A Site‐Aware Representation Learning Framework For Unified Molecular Interaction Modeling and Generative Design

open access: yesAdvanced Science, EarlyView.
MolDBG is a site‐aware, sequence‐only framework that unifies drug‐target affinity prediction, binding‐site identification, and affinity‐conditioned molecular generation for structured proteins. Guided by multi‐task binding‐site supervision, it aligns interaction‐critical residues before learning drug‐target representations and simultaneously infers ...
Gang Luo   +6 more
wiley   +1 more source

Universal Battery Capacity Degradation Forecasting Driven by Foundation Models Across Diverse Chemistries and Conditions

open access: yesAdvanced Science, EarlyView.
A unified time‐series forecasting framework learns transferable battery capacity‐degradation patterns from 20 heterogeneous datasets spanning chemistries, formats, temperatures, and cycling conditions. A single model delivers competitive predictions on both known and previously unseen datasets, while physics‐guided representation learning improves ...
Joey Chan   +8 more
wiley   +1 more source

Uncoupling Type I Interferon Benefits From Inflammatory Toxicity: Transformer‐Prioritized Precision Agonists for Potent and Safer Cancer Immunotherapy

open access: yesAdvanced Science, EarlyView.
A Transformer‐based AI framework, DLINP, screens millions of compounds to identify Co68, a cobalt‐pincer organometallic complex that biases TLR4‐MD2 signaling toward antitumor interferon activation while suppressing inflammatory toxicity through an early TLR4‐SYK‐STAT1 axis.
Xuefei Guo   +10 more
wiley   +1 more source

Bidirectional Soft Catalysts for Improved Power Performance of Li‐S Batteries

open access: yesAdvanced Science, EarlyView.
A soft polymer‐metal catalyst is integrated into the binder to create a catalytically active microenvironment that accelerates bidirectional sulfur redox kinetics in lithium‐sulfur batteries. A model polyvinyl alcohol‐Cu catalyst enables high areal capacities at demanding current densities and stable cycling in pouch‐cell prototypes at 0.5 C, achieving
Maleesha M. Nishshanke   +7 more
wiley   +1 more source

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