Results 121 to 130 of about 119,802 (171)

Graph Neural Networks for Polymer Characterization and Property Prediction: Opportunities and Challenges. [PDF]

J Chem Inf Model
Medina H, Drake R.
europepmc   +1 more source

Geometry-based BERT: An experimentally validated deep learning model for molecular property prediction in drug discovery. [PDF]

J Pharm Anal
Zhang X, Qian C, Yang B, Jin H, Wu S, Xia J, Yang F, Zhang L.   +7 more
europepmc   +1 more source

SHARP: Generating Synthesizable Molecules via Fragment-Based Hierarchical Action-Space Reinforcement Learning for Pareto Optimization. [PDF]

J Chem Inf Model
Kim J, Ryu S, Lee W, Lee A, Park H, Seok C.   +5 more
europepmc   +1 more source

Multi-level QTAIM-enriched graph neural networks for resolving properties of transition metal complexes.

Digit Discov
Gee W, Doyle A, Vargas S, Alexandrova AN.   +3 more
europepmc   +1 more source

Predicting PROTAC off-target effects via warhead involvement levels in drug-target interactions using graph attention neural networks. [PDF]

Comput Struct Biotechnol J
Hu Y, Didi K, Cribbs AP, Sun J.
europepmc   +1 more source

ForMileS: A Python Open-Source Program to Generate Molecular Structures for Tandem Mass Spectrometry Fragment Ions. [PDF]

ACS Omega
Kuchenbecker V, Morgon NH.
europepmc   +1 more source

Multi-MoleScale: a multi-scale approach for molecular property prediction with graph contrastive and sequence learning. [PDF]

J Cheminform
Lou X, Cai J, Siu SWI.
europepmc   +1 more source

Multi-Conformation Enhanced Equivariant Graph Neural Network: Advancing Melting Point Prediction Accuracy for Organic Small Molecules. [PDF]

ACS Omega
Huang T, Yang Z, Gao M, Pan L, Wang L, Ding J.   +5 more
europepmc   +1 more source

An edge sensitivity based gradient attack on graph isomorphic networks for graph classification problems. [PDF]

Sci Rep
Srinivasan S, OmKumar C.
europepmc   +1 more source

Life table variations in <i>Wolbachia</i>-transinfected (<i>w</i>Mel & <i>w</i>AlbB strains) and uninfected <i>Aedes aegypti</i>: the role of various larval diets. [PDF]

Front Insect Sci
Gunasekaran Y, Pachalil Thiruvoth V, Annamalai S, Balakrishnan V, Nagarajan SA, Rahi M.   +5 more
europepmc   +1 more source