Results 81 to 90 of about 90,815 (179)

Machine Learning-Based Prediction of Polymer Properties Using Structure-Property Relationship Modeling. [PDF]

Polymers (Basel)
Rahman MH, Arifuzzaman M, Haque ME, Naidu RS, Hoque ME, Martuza MA.   +5 more
europepmc   +1 more source

Ontology‐Aligned Structuring and Reuse of Multimodal Materials Data and Workflows Toward Automatic Reproduction

Advanced Engineering Materials, EarlyView.
Reproduction of stacking fault energy calculations from literature with a semi‐automated large language model‐assisted extraction procedure: extraction of simulation protocol, atomistic structures, computational parameters, and reported results, ontology alignment, knowledge graph construction and, finally, recomputation forvalidation.
Sepideh Baghaee Ravari, Abril Azocar Guzman, Sarath Menon, Stefan Sandfeld, Tilmann Hickel, Markus Stricker   +5 more
wiley   +1 more source

Machine Learning Optimization Algorithms for Clustering Regions and Emergency Management: A Review. [PDF]

J Multidiscip Healthc
Akwafuo S, Fnu P, Quezada D.
europepmc   +1 more source

Toward Knowledge‐Based Workflows: A Semantic Approach to Atomistic Simulations for Mechanical and Thermodynamic Properties

Advanced Engineering Materials, EarlyView.
Knowledge‐based atomistic workflows are presented for mechanical and thermodynamic properties. By coupling modular simulations with ontology‐aligned metadata and provenance, Fe case studies on elastic behavior, defects, thermal properties, and Hall–Petch strengthening reveal how FAIR, queryable, and reusable simulation data can be generated. Mechanical
Abril Azócar Guzmán, Hoang‐Thien Luu, Sarath Menon, Tilmann Hickel, Nina Merkert, Stefan Sandfeld   +5 more
wiley   +1 more source

From Virtual Molecules to Clinical Trials: How AI Is Reshaping Preclinical Drug Discovery. [PDF]

J Med Internet Res
Cuffari B.
europepmc   +1 more source

An Experimental High‐Throughput Approach for the Screening of Hard Magnet Materials

Advanced Engineering Materials, EarlyView.
An entire workflow for the high‐throughput characterization and analysis of compositionally graded magnetic films is presented. Characterization protocols, data management tools and data analysis approaches are illustrated with test case Sm(Fe, V)12 based films.
William Rigaut, Pierre Le Berre, Hamdi Jaballah, Lukas Fink, Victor Poline, Richard Haettel, Stéphane Grenier, Gilbert Chahine, Ewen Bellec, Guillaume Buatier, Wilfried Hortschitz, Santa Pile, Thomas Schrefl, Nils Blanc, Yuan Hong, Thibaut Devillers, Nora M. Dempsey   +16 more
wiley   +1 more source

Computer Vision-Assisted Semiautomatic Analysis of Zooplankton in a Longitudinal Study of the Ecological State of Lake Baikal. [PDF]

Biology (Basel)
Rusanovskaya OO, Oreshkov SS, Demidova AA, Rzhepka TP, Silow EA, Shadrin NV, Shimaraeva SV, Timofeyev MA.   +7 more
europepmc   +1 more source

Molecular Dynamics Studies of Shape Memory Polymers: From Bead–Spring Models to Atomistic Simulations

Advanced Engineering Materials, EarlyView.
Coarse‐grained (left) and atomistic (right) models of the shape memory polymer ESTANE ETE 75DT3 are shown schematically. The two representations bridge molecular detail and mesoscopic description. Both models capture shape memory behavior, linking segmental mobility and conformational relaxation of anisotropic chains to macroscopic recovery, and ...
Fathollah Varnik
wiley   +1 more source

How to Use Quantum Computers for Biomolecular Free Energies. [PDF]

J Chem Theory Comput
Günther J, Weymuth T, Bensberg M, Witteveen F, Teynor MS, Thomasen FE, Sora V, Bro-Jørgensen W, Husistein RT, Erakovic M, Miller M, Weisburn L, Cho M, Eckhoff M, Harrow AW, Krogh A, Van Voorhis T, Lindorff-Larsen K, Solomon G, Reiher M, Christandl M.   +20 more
europepmc   +1 more source

Enhancing Bubble Removal in Geometry‐Optimized Electrodes

Advanced Engineering Materials, EarlyView.
3D‐printed lattice electrodes outperform stochastic foams in alkaline water electrolysis despite 20%–25% lower surface area. Straight flow channels generate Venturi‐like bubble entrainment, suppressing gas accumulation that renders foam interiors electrochemically inactive.
Florian Wiesner, Peter Förster, Alexander Limper, Anselm Brodersen, Matthias Wessling, John Linkhorst   +5 more
wiley   +1 more source