Results 171 to 180 of about 969,371 (282)

Gradients not needed: ML-driven propagation of nonadiabatic molecular dynamics without reference gradients. [PDF]

Chem Sci
Martyka M, Jankowska J, Lischka H, Dral PO.   +3 more
europepmc   +1 more source

Discovery of H2 Receptor Antagonists as Colistin Enhancers by Targeting Acid Stress Response

Advanced Science, EarlyView.
This study identifies YqgB as a key target for restoring colistin susceptibility in mcr‐positive pathogens under acidic conditions by remodeling phospholipid composition and reducing LPS modification. Deep learning‐based screening reveals H2 receptor antagonists as novel colistin adjuvants. Further investigations indicate that ranitidine and famotidine
Jinju Cai, Mengping He, Jianya Luo, Shuang Zhou, Tengyue Zhang, Jianing Li, Zhiqiang Wang, Yuan Liu   +7 more
wiley   +1 more source

Accelerating Catalyst Materials Discovery With Large Artificial Intelligence Models. [PDF]

Angew Chem Int Ed Engl
Zhang D, Chen Y, Liu C, Liu Y, Xin H, Peng J, Ou P, Li H.   +7 more
europepmc   +1 more source

Evaluating the Utilities of Foundation Models in Single‐Cell Data Analysis

Advanced Science, EarlyView.
This study delivers the first systematic, task‐level evaluation of single‐cell foundation models across eight core analytical tasks. By benchmarking 10 leading models with the scEval framework, it reveals where foundation models truly add value, where task‐specific methods still dominate, and provides concrete, reproducible guidelines to steer the next
Tianyu Liu, Kexing Li, Yuge Wang, Hongyu Li, Hongyu Zhao   +4 more
wiley   +1 more source

A methodology for integrating AI into embodied human intelligence for the performance of complex tasks. [PDF]

Front Artif Intell
Ahmed T, Rikakis T.
europepmc   +1 more source

On the Origins of Toughness in Corymbia calophylla (Marri Tree) Nuts

Advanced Science, EarlyView.
We uncover the natural toughening mechanisms of the marri nut, including fiber pullout, crack deflection, and a viscoelastic matrix, which enable exceptional energy absorption and ductility comparable to Teflon, with an elastic modulus similar to acrylic.
Wegood M. Awad, Ahmed S. Dalaq, Marieh B. Al‐Handawi, Rezo Getsadze, Oraib Al‐Ketan, James Weston, Mohammed Daqaq, Panče Naumov   +7 more
wiley   +1 more source

Hybrid Graph-Machine Learning Framework for Accurate and Interpretable Band Gap Prediction. [PDF]

J Chem Inf Model
Aydın A, Eryılmaz ÜK, Alkan OB, Kocagöz P, Ekinci F, Güzel MS.   +5 more
europepmc   +1 more source

De Novo Design and Directed Evolution Refinement of Mirror‐Image Protein Binders Targeting Interleukin‐4

Advanced Science, EarlyView.
This study presents the de novo design and directed evolution of a mirror‐image D‐protein inhibitor targeting human interleukin‐4 (IL‐4). The engineered molecule exhibits nanomolar binding affinity for IL‐4 and effectively inhibits IL‐4–mediated signaling.
Liqing Xu, Yuxiang Ren, Tongyue Wang, Hongyong Li, Yue Yao, Lei Liu, Ke Sun, Peilong Lu   +7 more
wiley   +1 more source

Perception as self-organizing interaction: embodied cognition, artificial intelligence, and autism. [PDF]

Front Psychol
Leisman G, Roy R, Alfasi R.
europepmc   +1 more source

Understanding and Overcoming Antibody‐Drug Conjugate Resistance: Biological Mechanisms and Emerging Analytical Frameworks in Breast Cancer

Advanced Science, EarlyView.
Antibody–drug conjugates (ADCs) transform breast cancer therapy, yet resistance limits their durability. Emerging evidence reveals that ADC failure is not solely tumor‐intrinsic but shaped by dynamic tumor–microenvironment interactions that alter drug delivery, processing, and response.
Minji Seo, Jangsoon Lee, Naoto T. Ueno
wiley   +1 more source