Revised Basin-Hopping Monte Carlo Algorithm for Structure Optimization of Clusters and Nanoparticles. - Gustavo G. Rondina; Juarez L. F. Da Silva (J. Chem. Inf. Model., 2013)

A Graph-Based Clustering Analysis of the QM9 Dataset via SMILES Descriptors. - Gabriel A. Pinheiro; Juarez L. F. Da Silva; Marinalva D. Soares; Marcos G. Quiles (ICCSA (1), 2020)

Ab Initio Investigation of CO2 Adsorption on 13-Atom 4d Clusters. - Krys E. A. Batista; Vivianne K. Ocampo-Restrepo; Marinalva D. Soares; Marcos G. Quiles; Maurício J. Piotrowski; Juarez L. F. Da Silva (J. Chem. Inf. Model., 2020)

Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition. - Luis Cesar de Azevedo; Gabriel A. Pinheiro; Marcos G. Quiles; Juarez L. F. Da Silva; Ronaldo C. Prati (J. Chem. Inf. Model., 2021)

Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-Metal 13-Atom Clusters. - Krys E. A. Batista; Marinalva D. Soares; Marcos G. Quiles; Maurício J. Piotrowski; Juarez L. F. Da Silva (J. Chem. Inf. Model., 2021)

Investigation of the Stability Mechanisms of Eight-Atom Binary Metal Clusters Using DFT Calculations and k-means Clustering Algorithm. - Felipe Orlando Morais; Karla F. Andriani; Juarez L. F. Da Silva (J. Chem. Inf. Model., 2021)

Correlation-Based Framework for Extraction of Insights from Quantum Chemistry Databases: Applications for Nanoclusters. - Johnatan Mucelini; Marcos G. Quiles; Ronaldo C. Prati; Juarez L. F. Da Silva (J. Chem. Inf. Model., 2021)

The impact of low-cost molecular geometry optimization in property prediction via graph neural network. - Gabriel A. Pinheiro; Felipe V. Calderan; Juarez L. F. Da Silva; Marcos G. Quiles (ICMLA, 2022)

Theoretical Framework Based on Molecular Dynamics and Data Mining Analyses for the Study of Potential Energy Surfaces of Finite-Size Particles. - João Paulo Almeida de Mendonça; Felipe V. Calderan; Tuanan C. Lourenço; Marcos G. Quiles; Juarez L. F. Da Silva (J. Chem. Inf. Model., 2022)

Screening of the Role of the Chemical Structure in the Electrochemical Stability Window of Ionic Liquids: DFT Calculations Combined with Data Mining. - Alex S. Moraes; Gabriel A. Pinheiro; Tuanan C. Lourenço; Mauro C. Lopes; Marcos G. Quiles; Luis Gustavo Dias; Juarez L. F. Da Silva (J. Chem. Inf. Model., 2022)

Molecular Property Prediction and Molecular Design Using a Supervised Grammar Variational Autoencoder. - André F. Oliveira; Juarez L. F. Da Silva; Marcos G. Quiles (J. Chem. Inf. Model., 2022)

SMICLR: Contrastive Learning on Multiple Molecular Representations for Semisupervised and Unsupervised Representation Learning. - Gabriel A. Pinheiro; Juarez L. F. Da Silva; Marcos G. Quiles (J. Chem. Inf. Model., 2022)

Guided Clustering for Selecting Representatives Samples in Chemical Databases. - Felipe V. Calderan; João Paulo Almeida de Mendonça; Juarez L. F. Da Silva; Marcos G. Quiles (ICCSA (Workshops 8), 2023)

Enhancing Low-Cost Molecular Property Prediction with Contrastive Learning on SMILES Representations. - Marcos G. Quiles; Piero A. L. Ribeiro; Gabriel A. Pinheiro; Ronaldo C. Prati; Juarez L. F. Da Silva (ICCSA (Workshops 9), 2024)

Decoding Van der Waals Impact on Chirality Transfer in Perovskite Structures: Density Functional Theory Insights. - José E. González; Rafael Besse; Matheus P. Lima; Juarez L. F. Da Silva (J. Chem. Inf. Model., 2024)

The Impact of Interdisciplinary, Gender and Geographic Distributions on the Citation Patterns of the Journal of Chemical Information and Modeling. - Ronaldo C. Prati; Bruno S. M. Rodrigues; Iberis Aragão; Thereza A. Soares; Marcos G. Quiles; Juarez L. F. Da Silva (J. Chem. Inf. Model., 2024)

Mitigating Data Scarcity in Polymer Property Prediction via Multi-task Auxiliary Learning. - Gabriel A. Pinheiro; Marcos G. Quiles; Juarez L. F. Da Silva; Xiaoli Z. Fern (ECML/PKDD (9), 2025)