Advanced Functional Materials, EarlyView.Autonomous scanning probe microscopy and multi‐objective Bayesian optimization navigate a ternary (Al,Sc,B)N combinatorial library. Registered photoluminescence, electron‐probe compositional mapping, and X‐ray diffraction connect local electromechanical function to defect‐sensitive emission, composition, and crystal structure.
Yu Liu +12 more
wiley +1 more source
An Integrated Consensus Machine Learning and Structure-Based Workflow for the Discovery of Novel Tankyrase 1 Inhibitors. [PDF]
Pharmaceuticals (Basel)Bilotta M +5 more
europepmc +1 more source
Self‐Assembled Hybrid Cell‐Enzyme Materials for Gas‐Powered Biocatalysis
Advanced Functional Materials, EarlyView.Integrating living cells with programmable enzyme networks enables hybrid materials that convert gaseous feedstocks into chemical reducing power. These gas‐powered catalytic beads operate as modular, recyclable platforms for adaptive biocatalysis and sustainable synthesis.
Marius Stoeckle +2 more
wiley +1 more source
The Applications of Machine Learning in Micro-Nano Materials Research: From High-Throughput Screening to Intelligent Design. [PDF]
SmallWu K, Sang Z, Zhang G, Pang H.
europepmc +1 more source
Gaussian Processes with Bayesian Inference of Covariate Couplings
Publisher Copyright: © 2025, Transactions on Machine Learning Research. All rights reserved.Gaussian processes are powerful probabilistic models that are often coupled with Automatic Relevance Determination (ard) capable of uncovering the importance of ...
Rosso, Mattia +4 more
core
Advanced Functional Materials, EarlyView.This review establishes structure‐property‐mechanism relationships across six modification strategies for V‐based oxide water‐splitting electrocatalysts: lattice engineering, heteroatom doping, interface engineering, carbon‐based hybridization, morphology engineering, and surface reconstruction and pre‐catalyst design, where dissolution is reframed as ...
Youness El Issmaeli +4 more
wiley +1 more source
A Comparative Evaluation Framework Integrating Machine Learning and Deep Learning Models with ADME-Based Pharmacokinetic Assessment for HIV-Related Compounds. [PDF]
Pharmaceuticals (Basel)Das B +6 more
europepmc +1 more source
Architecture‐Driven Functional Coupling in Vertically Aligned Nanocomposites
Advanced Functional Materials, EarlyView.Vertically aligned nanocomposites define a growth‐engineered architecture in which vertical interfaces, strain fields, defect pathways, and phase connectivity are created simultaneously. This review shows how these architectural features couple ferroic, optical, ionic, electrochemical, and device responses, establishing design rules and open challenges
Md Shatil Islam‐Shanto +4 more
wiley +1 more source
Docking-score landscapes shape active-learning performance across Vina, Glide, and SILCS. [PDF]
J Comput Aided Mol DesChung J +8 more
europepmc +1 more source
Covalent Functionalization of 2D Semiconductors: A Roadmap to Advanced Electronic Devices
Advanced Functional Materials, EarlyView.This Review presents recent advances in the covalent functionalization strategies for two‐dimensional semiconductors and their implementation in modern technologies. Layered materials are modified through diverse molecular chemistries (e.g., thiols, diazonium salts, alkyl halides, and electron‐deficient species) to tailor their surface properties ...
Ramiro Quirós‐Ovies +2 more
wiley +1 more source