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Spline-Fitting with a Genetic Algorithm: A Method for Developing Classification Structure−Activity Relationships

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A Simple Inter-Class Distance Parameter for Predictive SAR/QSAR Models

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Analysis of a Large Structure‐Activity Data Set Using Recursive Partitioning

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Applied Multivariate Analysis

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A Novel Method for Building Regression Tree Models for QSAR Based on Artificial Ant Colony Systems

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On Combining Recursive Partitioning and Simulated Annealing To Detect Groups of Biologically Active Compounds

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Recursive Median Partitioning for Virtual Screening of Large Databases

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Assessing Model Fit by Cross-Validation

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Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection

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Lead Discovery Using Stochastic Cluster Analysis (SCA): A New Method for Clustering Structurally Similar Compounds

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Metric Validation and the Receptor-Relevant Subspace Concept

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Analysis of a Large Structure/Biological Activity Data Set Using Recursive Partitioning

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Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular Descriptors

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Investigation of classification methods for the prediction of activity in diverse chemical libraries

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Novel algorithm to select basis functions in spline regression: applications in quantitative structure–activity relationship studies

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Distribution‐free predictive inference for partial least squares regression with applications to molecular descriptors datasets

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Spline‐Fitting with a Genetic Algorithm: A Method for Developing Classification Structure—Activity Relationships.

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MuGSI: Distilling GNNs with Multi-Granularity Structural Information for Graph Classification

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Reimagining Graph Classification from a Prototype View with Optimal Transport: Algorithm and Theorem

inferred← citeshttps://doi.org/10.1145/3770854.3780287openalex-snapshot

DisCo: Diffusion-guided Unbiased Discriminative Learning for Unsupervised Graph Domain Adaptation

inferred← citeshttps://doi.org/10.1145/3774904.3792266openalex-snapshot

A Unified Graph Clustering Network

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Efficient and Accurate Graph Classification with Hyperdimensional Computing on FPGA

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Técnicas de transferência de aprendizagem aplicadas a modelos QSAR para regressão

inferred← citeshttps://doi.org/10.1186/1471-2105-11-s8-s4openalex-snapshot

Classifying and scoring of molecules with the NGN: new datasets, significance tests, and generalization

inferred← citeshttps://doi.org/10.1186/1758-2946-1-7openalex-snapshot

Large scale study of multiple-molecule queries

inferred← citeshttps://doi.org/10.1186/1758-2946-2-5openalex-snapshot

Towards interoperable and reproducible QSAR analyses: Exchange of datasets

inferred← citeshttps://doi.org/10.1186/s13321-014-0041-7openalex-snapshot

CheS-Mapper 2.0 for visual validation of (Q)SAR models

inferred← citeshttps://doi.org/10.1186/s13321-016-0187-6openalex-snapshot

A novel descriptor based on atom-pair properties

inferred← citeshttps://doi.org/10.14778/3718057.3718061openalex-snapshot

OpenFGL: A Comprehensive Benchmark for Federated Graph Learning

inferred← citeshttps://doi.org/10.1587/transinf.2023dap0014openalex-snapshot

Multi-Dimensional Fused Gromov Wasserstein Discrepancy for Edge-Attributed Graphs

inferred← citeshttps://doi.org/10.1609/aaai.v24i1.7494openalex-snapshot

Fast Conditional Density Estimation for Quantitative Structure-Activity Relationships

inferred← citeshttps://doi.org/10.1609/aaai.v34i04.5803openalex-snapshot

Fast and Deep Graph Neural Networks

inferred← citeshttps://doi.org/10.1609/aaai.v35i12.17283openalex-snapshot

Identity-aware Graph Neural Networks

inferred← citeshttps://doi.org/10.1609/aaai.v36i7.20738openalex-snapshot

fGOT: Graph Distances Based on Filters and Optimal Transport

inferred← citeshttps://doi.org/10.1609/aaai.v37i13.27053openalex-snapshot

Graph of Graphs: A New Knowledge Representation Mechanism for Graph Learning (Student Abstract)

inferred← citeshttps://doi.org/10.1609/aaai.v39i21.34442openalex-snapshot

Bridging the Gap Between Hyperdimensional Computing and Kernel Methods via the Nyström Method

inferred← citeshttps://doi.org/10.1613/jair.1.13225openalex-snapshot

Graph Kernels: A Survey

inferred← citeshttps://doi.org/10.18272/aci.v6i2.169openalex-snapshot

Estudio de la Relación Cuantitativa Estructura-Actividad de pesticidas mediante técnicas de clasificación

inferred← citeshttps://doi.org/10.18637/jss.v018.i05openalex-snapshot

Chemical Informatics Functionality in R

inferred← citeshttps://doi.org/10.2174/138161207780765954openalex-snapshot

Artificial Intelligence Approaches for Rational Drug Design and Discovery

inferred← citeshttps://doi.org/10.2174/1568026620666200916122616openalex-snapshot

PTML Multi-Label Algorithms: Models, Software, and Applications

inferred← citeshttps://doi.org/10.3389/fams.2021.651467openalex-snapshot

Optimization of Spectral Wavelets for Persistence-Based Graph Classification

inferred← citeshttps://doi.org/10.3389/fchem.2024.1380266openalex-snapshot

Revisiting methotrexate and phototrexate Zinc15 library-based derivatives using deep learning in-silico drug design approach

inferred← citeshttps://doi.org/10.3390/a13090212openalex-snapshot

Fused Gromov-Wasserstein Distance for Structured Objects

inferred← citeshttps://doi.org/10.3390/ijms232113230openalex-snapshot

Convolutional Neural Network Model Based on 2D Fingerprint for Bioactivity Prediction

inferred← citeshttps://doi.org/10.3390/molecules21080983openalex-snapshot

Bioactive Molecule Prediction Using Extreme Gradient Boosting

inferred← citeshttps://doi.org/10.4018/978-1-61520-911-8.ch003openalex-snapshot

3D Ligand-Based Virtual Screening with Support Vector Machines

inferred← citeshttps://doi.org/10.4018/ijqspr.2019070105openalex-snapshot

Eigen Value ANalySis (EVANS) ‒ A Tool to Address Pharmacodynamic, Pharmacokinetic and Toxicity Issues

inferred← citeshttps://doi.org/10.48550/arxiv.1905.12158openalex-snapshot

Solving graph compression via optimal transport

inferred← citeshttps://doi.org/10.48550/arxiv.1905.13653openalex-snapshot

A Riemanian Approach to Blob Detection in Manifold-Valued Images

inferred← citeshttps://doi.org/10.48550/arxiv.2001.06058openalex-snapshot

Understanding the Power of Persistence Pairing via Permutation Test

inferred← citeshttps://doi.org/10.48550/arxiv.2005.02131openalex-snapshot

Stealing Links from Graph Neural Networks

inferred← citeshttps://doi.org/10.48550/arxiv.2010.14773openalex-snapshot

Graph embedding using multi-layer adjacent point merging model

inferred← citeshttps://doi.org/10.48550/arxiv.2011.04447openalex-snapshot

A contribution to Optimal Transport on incomparable spaces

inferred← citeshttps://doi.org/10.48550/arxiv.2102.06555openalex-snapshot

Online Graph Dictionary Learning

inferred← citeshttps://doi.org/10.5121/csit.2020.100200openalex-snapshot

8th International Conference on Signal, Image Processing and Pattern Recognition

inferred← citeshttps://doi.org/10.5121/csit.2020.100203openalex-snapshot

Meramalnet: A Deep Learning Convolutional Neural Network for Bioactivity Prediction in Structure-based Drug Discovery

inferred← citeshttps://doi.org/10.5772/22769openalex-snapshot

Clustering Libraries of Compounds into Families: Asymmetry-Based Similarity Measure to Categorize Small Molecules

inferred← citeshttps://doi.org/10.70675/42be0727z2feaz45c4z965az45a593bf28dfopenalex-snapshot

Une contribution au transport optimal sur des espaces incomparables

inferred← citeshttps://doi.org/10.70675/8a087025za007z4013zaa7dz6fde23f91948openalex-snapshot

Amélioration des méthodes de régression par substitution pour la prédiction structurée : une odyssée avec des fonctions de coût

inferred← citeshttps://doi.org/10.70675/f0cedbe1z6c18z48e4z901cza22a3ae4e98aopenalex-snapshot

Les triplets pharmacophoriques flous : développement et applications

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