Results 111 to 120 of about 21,386 (201)

An Explainable 2D-QSAR Machine Learning Approach for Predicting COX-2 Inhibitory Activity Using Molecular Fingerprints. [PDF]

Pharmaceuticals (Basel)
Ouassaf M, Alhatlani BY.
europepmc   +1 more source

Decoupling Intrinsic Molecular Efficacy From Platform Effects: An Interpretable Machine Learning Framework for Unbiased Perovskite Passivator Discovery

Advanced Science, EarlyView.
This study establishes an interpretable machine learning framework that disentangles the intrinsic molecular efficacy of passivators from experimental platform effects—enabling unbiased, high‐throughput discovery of effective perovskite surface modifiers.
Jing Zhang, Ziyuan Li, Shan Gao, Zhen Zhu, Jing Wang, Xiangmei Duan   +5 more
wiley   +1 more source

Efficient quantum algorithm for the design of complex materials: quantum circuit learning. [PDF]

Sci Rep
Osaki S, Hoshitani K, Nakamura M, Kimura K, Yamamoto T.   +4 more
europepmc   +1 more source

Physics‐Constrained Constitutive Learning of Rate‐Limiting Timescales for Efficient Hydrogen‐Based Direct Reduction for Green Steel Making

Advanced Science, EarlyView.
A conversion‐resolved constitutive framework is developed for the hydrogen‐based direct reduction of iron oxide pellets. Effective reaction and transport timescales are inferred directly from measured trajectories and mapped against operating conditions, pellet architecture, and composition. The analysis reveals how late‐stage transport control emerges
Anurag Bajpai, Barak Ratzker, Pasquale Cavaliere, Dierk Raabe   +3 more
wiley   +1 more source

Machine Learning Approach to Predict Postoperative Pain and Opioid Usage in Elective Primary Spine Surgery: A Retrospective Study. [PDF]

J Pain Res
Saksenberg DL, Lee RY, Vaidya S, Yuan A, Jeong SJ, Lockwood N, Li J, Russo GS.   +7 more
europepmc   +1 more source

Electric‐Current‐Induced Phase Transformation in Cu6Sn5 Below Its Equilibrium Transition Temperature

Advanced Science, EarlyView.
Electric current induces a monoclinic‐to‐hexagonal phase transformation in Cu6Sn5 at a measured bulk temperature of ∼120°C, below the equilibrium transition temperature. Ex situ synchrotron x‐ray diffraction, TEM, and matched thermal controls show that current stressing promotes the formation of a retained hexagonal η‐phase post‐stress state not ...
Shih‐kang Lin, Shubhayan Mukherjee, Yu‐chen Liu, Jun Mizuno   +3 more
wiley   +1 more source

Mechanism‐Informed Machine Learning Enables Discovery of Oncolytic Peptides for Cancer Immunotherapy

Advanced Science, EarlyView.
MISPOP integrates ensemble learning with membrane‐active physicochemical priors to identify Dermaseptin‐S9, a natural oncolytic peptide that disrupts tumor membranes, triggers immunogenic cell death, and shows strong antitumor activity. The study illustrates a mechanism‐informed route from peptide sequence data to cancer immunotherapy leads.
Wen Zhang, Shengxin Lu, Guangyong Zheng, Shensuo Li, Hongyu Chen, Mei Hong, Xiangru Zhou, Ruotian Tang, Ye Wu, Weidong Zhang, Dong Lu, Xin Luan   +11 more
wiley   +1 more source

Machine learning models for prediction of (Pro)cathepsin-glycosaminoglycan binding free energies based on molecular structure. [PDF]

Comput Struct Biotechnol J
Bojarski KK, Quoika PK, Zacharias M.
europepmc   +1 more source

Flexoelectricity in Photoconversion: Fundamentals, Materials, and Outlooks

Advanced Science, EarlyView.
Mechanical bending of a flexible cantilever induces a strain gradient in the photoactive material. The resulting flexoelectric field couples with photovoltaic and photoconductive effects, modulating charge generation, separation, and collection. A comparative analysis of oxide perovskites, halide perovskites, and two‐dimensional materials is presented,
Xiang Huang, Feng Li, Rongkun Zheng
wiley   +1 more source

Screening and comprehensive analysis of endoplasmic reticulum stress-related biomarkers in atherosclerosis. [PDF]

PLoS One
Qu X, Shao Y, Li H, Bao Y, Sun Z, Yu S.
europepmc   +1 more source