Results 291 to 300 of about 455,903 (307)

Practical notes on building molecular graph generative models

Applied AI Letters, 2020
Rocio Mercado, Gunter Klambauer, Ola Engkvist   +2 more
exaly  

Multi-view spectral graph convolution with consistent edge attention for molecular modeling

Neurocomputing, 2021
Chao Shang, Qinqing Liu, Jiangwen Sun
exaly  

3DMol-Net: Learn 3D Molecular Representation Using Adaptive Graph Convolutional Network Based on Rotation Invariance

IEEE Journal of Biomedical and Health Informatics, 2022
Chunyan Li, Junfeng Yao, Xiangxiang Zeng   +2 more
exaly  

Graph theory and molecular orbitals. XII. Acyclic polyenes

Journal of Chemical Physics, 1975
Ivan Gutman, Gutman I, Trinajstić N
exaly  

From Molecular Connectivity Indices to Semiempirical Connectivity Terms:  Recent Trends in Graph Theoretical Descriptors

Chemical Reviews, 2000
Lionello Pogliani
exaly  

An abstract representation for molecular graphs

2000
Philippe Vismara, Claude Laurenço
openaire   +1 more source

Water and salt permeability of monolayer graph-n-yne: Molecular dynamics simulations

Carbon, 2017
Bozhao Wu, Haibao Jin, Jiuren Yin
exaly  

On Drawing Molecular Graphs

2002
various methods to draw graphs are descibed and applied to geometry determination of mathematical (prisms and similar) and chemical structures (like fullerenes and torusenes).
openaire  

Graph theory for automatic structural recognition in molecular dynamics simulations

Journal of Chemical Physics, 2018
Sana Bougueroua, Riccardo Spezia, Simone Pezzotti   +2 more
exaly  

Composite Graph Neural Networks for Molecular Property Prediction

International Journal of Molecular Sciences
Pietro Bongini, Niccolo Pancino, Asma Bendjeddou   +2 more
exaly