Results 191 to 200 of about 4,789,872 (297)

Biologically explainable multi-omics feature demonstrates greater learning potential by identifying tissue of origin, stages, and subtypes for pan-cancer classification. [PDF]

Sci Rep
Munquad S, Dash BK, Sengupta S, Singh V, Ushakiran Y, Das AB.   +5 more
europepmc   +1 more source

Multimodal Data‐Driven Microstructure Characterization

Advanced Engineering Materials, EarlyView.
A self‐consistent autonomous workflow for EBSP‐based microstructure segmentation by integrating PCA, GMM clustering, and cNMF with information‐theoretic parameter selection, requiring no user input. An optimal ROI size related to characteristic grain size is identified.
Qi Zhang, Santiago Benito, Özge Özgün, Sebastian Weber, Markus Stricker   +4 more
wiley   +1 more source

Learning potential energy surfaces of hydrogen atom transfer reactions in peptides.

Digit Discov
Neubert M, Reiser P, Gräter F, Friederich P.   +3 more
europepmc   +1 more source

Microstructure Evolution of a VMnFeCoNi High‐Entropy Alloy After Synthesis, Swaging, and Annealing

Advanced Engineering Materials, EarlyView.
The synthesis and processing (rotary swaging and annealing) of the novel VMnFeCoNi alloy is investigated, alongside the estimation of the grain size effect on hardness. Analysis of a wide grain size range of recrystallized microstructures (12–210 µm) reveals a low annealing twin density.
Aditya Srinivasan Tirunilai, Zeki Ayrildi, Buse Şen, Maik Rajkowski, Mathias Redondo Garcia, Markus Stricker, Guillaume Laplanche   +6 more
wiley   +1 more source

Machine Learning Potential Analysis of Structural Transition in Cu and Ag Nanoparticles: From Icosahedral to Face-Centered Cubic. [PDF]

J Chem Theory Comput
Yang Y, Han J, Viñes F, Illas F.
europepmc   +1 more source

PASTA‐ELN: Simplifying Research Data Management for Experimental Materials Science

Advanced Engineering Materials, EarlyView.
Research data management faces ongoing hurdles as many ELNs remain complex and restrictive. PASTA‐ELN offers an open‐source, cross‐platform solution that prioritizes simplicity, offline access, and user control. Its in tuitive folder structure, modular Python add‐ons, and open formats enable seamless documentation, FAIR data practices, and easy ...
S. Brinckmann, G. Winkens, R. Schwaiger
wiley   +1 more source

Transferability of MACE Graph Neural Network for Range Corrected Δ-Machine Learning Potential QM/MM Applications. [PDF]

J Phys Chem B
Giese TJ, Zeng J, York DM.
europepmc   +1 more source

Workflow for Design of Experiments‐Based Modeling of Species Transport and Growth Kinetics in GaN Hydride Vapor Phase Epitaxy

Advanced Engineering Materials, EarlyView.
A novel workflow for investigating hydride vapor phase epitaxy for GaN bulk crystal growth is proposed. It combines Design of experiments (DoE) with physical simulations of mass transport and crystal growth kinetics, serving as an intermediate step between DoE and experiments.
J. Tomkovič, G. Lukin, H. Torkashvand, A. Kerschbaum, M. Müller, S. Besendörfer, J. Heitmann, J. Friedrich   +7 more
wiley   +1 more source

Unraveling disorder-to-order transitions and chemical ordering in PtCoM ternary alloys using machine learning potential. [PDF]

Chem Sci
Niu X, Zhen S, Zhang R, Li J, Zhang L.
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