Results 51 to 60 of about 4,929,609 (209)
CS-GIN: A cosine similarity-based graph isomorphism network for multi-class anemia classification
ArrayAccurate anemia diagnosis remains challenging due to the heterogeneous characteristics of anemia subtypes and the complex interactions among hematological biomarkers. Conventional machine learning approaches generally treat patient records as independent
Iswanto Suwarno +6 more
doaj +1 more source
CLRe: A Synergistic Dual‐Engine Framework for One‐Step Retrosynthesis Prediction
Advanced Science, EarlyView.CLRe uses a contrastive difficulty score to order pretrained seq2seq fine‐tuning for retrosynthesis. Reaction embeddings define the ranking score, and a cumulative easy‐to‐hard schedule expands from the easiest subset to the full training set while earlier examples remain active.
Tianhao Su +5 more
wiley +1 more source
Abstract Euler Diagram Isomorphism [PDF]
, 2008 Euler diagrams are widely used for information visualization and form the basis of a variety of formal languages that are used to express constraints in computing.
Andrew Fish +6 more
core
Advanced Science, EarlyView.Non‐canonical amino acids (ncAAs) enhance peptide therapeutics but remain difficult to model computationally. SinCAA, a similarity‐enhanced pretraining framework, jointly optimizes contrastive learning guided by a novel conformational similarity metric with masked node reconstruction, capturing both functional relationships and chemical identity of ...
Chencheng Xu +8 more
wiley +1 more source
Graph isomorphism : Some special cases [PDF]
, 1987 This paper investigates some special cases of graphs with a small number of vertices or edges where a characteristic property of the vertices and edges already determines the graph up to isomorphism.
Socher, Rolf
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, 2019 In this article we review some of the most relevant properties related to graph isomorphism and graph components. We start by introducing some concepts related to graph traversal (walks, paths, cycles, circuits), then we introduce two natural concepts ...
Dondi, Riccardo
core +1 more source
Improved Lipophilicity and Aqueous Solubility Prediction with Composite Graph Neural Networks
Molecules, 2021 The accurate prediction of molecular properties, such as lipophilicity and aqueous solubility, are of great importance and pose challenges in several stages of the drug discovery pipeline.
Oliver Wieder +6 more
doaj +1 more source
Advanced Intelligent Discovery, EarlyView.This research demonstrates that the combination of domain knowledge–based multiple regression, multi‐objective Bayesian optimization, and generative models is a suitable prediction tool for candidates of high refractive index polymers, even with the constraints in the model trained on limited data. The experimental validation can reproduce the proposed
Takuya Yokoo +3 more
wiley +1 more source
GINopic: Topic Modeling with Graph Isomorphism Network
Proceedings of the 2024 Conference of the North American Chapter of the Association for Computational Linguistics: Human Language Technologies (Volume 1: Long Papers)Topic modeling is a widely used approach for analyzing and exploring large document collections. Recent research efforts have incorporated pre-trained contextualized language models, such as BERT embeddings, into topic modeling. However, they often neglect the intrinsic informational value conveyed by mutual dependencies between words.
Suman Adhya, Debarshi Kumar Sanyal
openaire +2 more sources
Symmetry Reduced Model Checking for B [PDF]
, 2007 Symmetry reduction is a technique that can help alleviate the problem of state space explosion in model checking. The idea is to verify only a subset of states from each class (orbit) of symmetric states.
Edd Turner +7 more
core +2 more sources