Results 151 to 160 of about 2,463 (224)

Benchmarking the impact of data leakage on the performance of knowledge graph embedding models for biomedical link prediction. [PDF]

Bioinformatics
Brière G, Stosskopf T, Loire B, Baudot A.   +3 more
europepmc   +1 more source

Equilibrium Solubility and Solution Structure of Paracetamol: A Molecular Dynamics Study Spanning Four Orders of Magnitude in Diverse Pure Solvents

ChemPhysChem, Volume 27, Issue 20, 28 October 2026.
We present rigorous solubility predictions for the molecular solute paracetamol across diverse solvents spanning four orders of magnitude. Complemented by detailed structural analysis, we link microscopic evolution to macroscopic solubility plots. This work also investigates the utility of the infinite dilution approximation as a diagnostic tool for ...
Katherine E. Mevis, Ella M. Smith, Andrew S. Paluch   +2 more
wiley   +1 more source

Shannon Capacity and Related Graph Invariants for Lexicographic Products. [PDF]

Entropy (Basel)
Sason I.
europepmc   +1 more source

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

Advanced Engineering Materials, Volume 28, Issue 20, 21 October 2026.
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

Enhancing biocatalytic retrosynthesis with a graph-to-graph model. [PDF]

Chem Sci
Dong L, Yao L, Yang Y, Gao Y, Jiang Z, Wang B.   +5 more
europepmc   +1 more source

OntOMat: Toward Ontology‐Based Product and Process Design Engineering and Optimization Solutions Fueling Circular Value Chains

Advanced Engineering Materials, Volume 28, Issue 20, 21 October 2026.
The OntOMat ontology establishes a structured framework for polymer matrix fiber reinforced composite materials, integrating manufacturing processes, characterization methods, and multiscale design through the VDI/VDE 3682 formalized process description standard.
Nicolas Christ, Jörg Hohe, Martin Kördel, Michael Giese, Niklas Toffert, Christian Seidel, Olaf Rehme, Patrik Schneider, Oliver Focke, Elie Abi Aoun, Claas Falldorf, Beñat Gutierrez, Alexandra Kühn, Sven Torstrick-von der Lieth, Christoph Herden, Erik Johannsen, Jan‐Uwe R. Schmidt, Felix Winkelmann, Andreas Schott, Daniel Schott   +19 more
wiley   +1 more source

Graph-Based Internal Coordinate Analysis for Transition State Characterization. [PDF]

J Chem Theory Comput
Goodfellow AS, Nguyen BN.
europepmc   +1 more source

On the ROF Model in Rectilinear Anisotropy: Piecewise Constant Approximation and Universal Minimality. [PDF]

Appl Math Optim
Kirisits C, Setterqvist E.
europepmc   +1 more source

Prodeg type Shannon graph entropies with closed forms bounds and QSPR modeling. [PDF]

Sci Rep
Alsharafi M, Zeren Y.
europepmc   +1 more source

Sensor-Based Differential Flatness-Based Trajectory Tracking Method and Its Application to Wheeled Mobile Robot Control. [PDF]

Sensors (Basel)
Krasavin A, Nazenova G, Dairbekova A, Kadyroldina A, Haidegger T, Alontseva D.   +5 more
europepmc   +1 more source