Results 171 to 180 of about 25,591 (263)

Validating medical digital twins for clinical decision support: beyond predictive accuracy. [PDF]

JAMIA Open
Vallée A.
europepmc   +1 more source

Solvent‐Desorption‐Induced Formation of a Long‐Period Polymorph Yielding a High‐Performance Porphyrin‐Based Organic Semiconductor

Advanced Science, EarlyView.
Solvent‐desorption‐induced structural transformation of 5,15‐bisphenyl‐tetrabenzoporphyrin generates a long‐period polymorph, in which the π‐stacking direction rotates by 90° between adjacent layers within the crystal while largely retaining crystallographic integrity.
Kazuya Miyazaki, Keitaro Yamamoto, Mitsuaki Yamauchi, Yoshiyuki Mizuhata, Hiroshi Matsuda, Nobutaka Shioya, Takeshi Hasegawa, Hiroko Yamada   +7 more
wiley   +1 more source

MAAMOUL: metabolic network-based discovery of microbiome-metabolome shifts in disease. [PDF]

Bioinformatics
Muller E, Baum S, Borenstein E.
europepmc   +1 more source

Machine Learning Potential for Calcium Silicate Hydrates With Broad Compositional and Structural Diversity

Advanced Science, EarlyView.
Existing machine learning potentials remain limited in their ability to generalize across the broad chemical and structural variability of C–S–H. Here, a representative DFT‐labeled dataset is constructed through large‐scale model generation, redundancy‐controlled screening, first‐principles optimization, and targeted sampling of non‐equilibrium ...
Yunjian Li, Cheng Chen, Roland J.‐M. Pellenq, Zongjin Li, Jiaping Liu   +4 more
wiley   +1 more source

Data-driven discovery of digital twins in biomedical research. [PDF]

Brief Bioinform
Métayer C, Ballesta A, Martinelli J.
europepmc   +1 more source

Predicting the Reactivity of Acyclic Silylenes and Germylenes in Hydrogen Activation Using Machine Learning

Advanced Science, EarlyView.
Statistical models for the prediction of the energy profile of H2 activation by silylenes and germylenes were developed. A simple model based on increments of the elements in α‐position enabled robust energy prediction, extrapolation to new structures, and transferability to new tetrylenes and substrates.
Michelle Kleinhaus, Henning Remm, Prasenjit Palui, Alexander Linke, Viktoria H. Gessner   +4 more
wiley   +1 more source

Unidentifiability and false-positive inference in state-dependent diversification models. [PDF]

Nat Commun
Tarasov S, Uyeda J.
europepmc   +1 more source

PrOMet: Accurate and Robust Metal‐Binding Site and Type Prediction

Advanced Science, EarlyView.
PrOMet is a two‐stage deep learning framework for jointly predicting metal‐binding sites and ion identities from protein structures. Surface candidate sites are first pruned, followed by refinement of the most probable sites and metal types. This hierarchical strategy enables robust and accurate metal prediction for cryo‐EM and AlphaFold‐derived ...
Gangeun Park, Chaok Seok, Hahnbeom Park
wiley   +1 more source

Unveiling the interactions between design optimization, modeling strategies, and spatial analysis in genomic selection. [PDF]

Theor Appl Genet
Fernández-González J, Comadran Trabal J, Haquin B, Allard A, Combes E, Bernard K, Isidro Y Sánchez J.   +6 more
europepmc   +1 more source

Massively Multiplexed Photonic Chip With Cross‐Channel Fusion For Harmonized Biosensing

Advanced Science, EarlyView.
We introduce a transformative sensing platform integrating photonic multiplexing with over 10 000 sensors and a deep‐learning framework that combines domain adaptation and cross‐channel fusion for harmonized operation across heterogeneous chips. The platform achieves 99.3% identification accuracy and relative prediction errors of 10−4$^{-4}$ for ...
Ivan Saetchnikov, Elina Tcherniavskaia, Andreas Ostendorf, Anton Saetchnikov   +3 more
wiley   +1 more source