Results 181 to 190 of about 615,797 (257)

Condition-Specific LC Retention Time Prediction: Feature-Selected QSRR Versus Pretrained Graph Isomorphism Network Transfer Learning. [PDF]

Int J Mol Sci
Szucs R, Sýkorová E, Boháčová I, Neri I, Morgan LM, Moriarty M, Hanna-Brown M.   +6 more
europepmc   +1 more source

Automata library - planar graph isomorphism

, 2016
Předmětem této práce je problém isomorfismu planárních grafů. Práce v první části popisuje implementaci základních grafových struktur a algoritmů. Dále je popsána implementace algoritmu Hopcroft-Wong pro řešení problému isomorfismu planárních grafů v ...
Rosca David
core  

Rare Earth 3‐Hydroxyphenylacetate Complexes: Synthesis, Structural Characterization, and Surprising Improved Anticorrosion Performance on Mild Steel

European Journal of Inorganic Chemistry, Volume 29, Issue 27, 24 September 2026.
The rare earth (RE) aqua complexes using 3‐hydroxyphenylacetate ligand were prepared using the corresponding RE salt and the sodium salt of the ligand by a salt metathesis reaction. Two different structural motifs of the complexes, {[La(3hpa)3(H2O)] × 2H2O}n, and [RE(3hpa)3(H2O)]n (RE = Ce (2), Nd (3), Gd (4), Dy (5), Y (6), Er (7), Yb (8)) were ...
Naveena Y. Salpadoru Thuppahige, Amy Burke‐Kennedy, Zhifang Guo, Glen B. Deacon, Anthony E. Somers, Peter C. Junk   +5 more
wiley   +1 more source

Convolutional Graph Isomorphism Network to Detect Glaucomatous Visual Field Defects. [PDF]

Ophthalmol Sci
da Costa DR, Unyi D, Scherer R, Muralidhar R, Ribeiro Monteiro ML, Medeiros FA.   +5 more
europepmc   +1 more source

A Graph‐Based Machine Learning Framework to Assign Empirical Interaction Parameters for Novel Molecules

Journal of Computational Chemistry, Volume 47, Issue 24, September 15, 2026.
Quantum chemical methods of force field parameterization such as the Seminario method encountercompute limitations at large scales. We present a GNN framework that outperforms the Seminario method by 34% in reproducing infrared bond frequencies across prevalent functional groups, and is up to seven orders of magnitude faster on larger molecules ...
Yao Fu, Martin Stroet, Megan L. O'Mara
wiley   +1 more source

Drug sensitivity prediction across cancer types using graph isomorphism networks and biological pathway features: A dual-branch deep learning approach. [PDF]

PLoS One
Li S, Yang Q, Shen F, Chen W, Zhang S, Dong X, Zhang W.   +6 more
europepmc   +1 more source

A Graph Isomorphism Condition and Equivalence of Reaction Systems. [PDF]

Theor Comput Sci, 2017
Genova D, Hoogeboom HJ, Jonoska N.
europepmc   +1 more source

EEG-fNIRS Cross-Subject Emotion Recognition Based on Attention Graph Isomorphism Network and Contrastive Learning. [PDF]

Brain Sci
Yu B, Zhang X, Chen G.
europepmc   +1 more source

Marking Vertices to Find Graph Isomorphism Mapping Based on Continuous-Time Quantum Walk. [PDF]

Entropy (Basel), 2018
Wang X, Zhang Y, Lu K, Wang X, Liu K.
europepmc   +1 more source

R2eGIN: Residual Reconstruction Enhanced Graph Isomorphism Network for Accurate Prediction of Poly (ADP-Ribose) Polymerase Inhibitors. [PDF]

Bioinform Biol Insights
Zonyfar C, Njimbouom SN, Mosalla S, Kim JD.   +3 more
europepmc   +1 more source