CALDERAN, F. V.; ANDRIANI, K. F.; FELÍCIO-SOUSA, P.; PINHEIRO, G. A.; DA SILVA, J. L. F.; QUILES, M. G. Cut-SOAP: A Machine Learning Descriptor for Rapid Screening of Molecular Adsorption Energetics. ACS Omega, v. 11(5), p 7948-7958, 2026.

PENA, L. B.; CALDERAN, F. V.; FELÍCIO-SOUSA, P.; ANDRIANI, K. F.; QUILES, M. G.; DA SILVA, J. L. F.; GALVÃO, B. R. L.. Optimizing Molecular Descriptors for Reliable Adsorption Energy Prediction on Transition Metal Nanoclusters. ACS Omega, v. 11(2), p. 2962-2975, 2026.

BUHLER, R. ; SCHUTZ, M. ; ANDRIANI, K. F. ; QUILES, M. G. ; DE MENDONÇA, JOÃO PAULO A. ; OCAMPO-RESTREPO, V. K. ; STEPHAN, J. ; LING, S. ; KAHLAL, S. ; SAILLARD, J. ; GEMEL, C. ; DA SILVA, JUAREZ L. F. ; FISCHER, R. A. . A living library concept to capture the dynamics and reactivity of mixed-metal clusters for catalysis. Nature Chemistry, v. 17, p. 525–531, 2025.

FELICIO-SOUSA, P. ; ANDRIANI, K. F. ; QUILES, M.G. ; DA SILVA, JUAREZ L. F. . Effects of Dopants on the Structural, Electronic, and Energetic Properties of (ZrO2)16 Clusters. ACS Omega, v. 10(5), p. 5006–5015, 2025. 

SALDIVIA-SIRACUSA, C ; BARROS-DA-SILVA, AV ; SANTOS-CARLOS-DE-SOUZA, E ; MARIANO PEDROS, C ; DAMACENO-ARAUJO, AL ; AJUDARTE-LOPES, M ; VARGAS, PA ; QUILES, MG ; PONCE-DE-LEON-FERREIRA-DE-CARVALHO, AC ; KOWALSKI, LP ; SANTOS-SILVA, AR . A convolutional neural network framework with ConvNeXt and Grad-CAM for classification of oral potentially malignant disorders and oral squamous cell carcinoma. Oral Surgery Oral Medicine Oral Pathology Oral Radiology, v. 139, p. e28-e29, 2025.

SALDIVIA-SIRACUSA, CRISTINA ; CARLOS DE SOUZA, EDUARDO SANTOS ; BARROS DA SILVA, ARNALDO VITOR ; DAMACENO ARAÚJO, ANNA LUÍZA ; PEDROSO, CAÍQUE MARIANO ; APARECIDA DA SILVA, TARCÍLIA ; PEREIRA SANTANA, MARIA SISSA ; FONSECA, FELIPE PAIVA ; REBELO PONTES, HÉLDER ANTÔNIO ; Quiles, Marcos G. ; LOPES, MARCIO AJUDARTE ; VARGAS, PABLO AGUSTIN ; KHURRAM, SYED ALI ; PEARSON, ALEXANDER T. ; LINGEN, MARK W. ; KOWALSKI, LUIZ PAULO ; HUNTER, KEITH D. ; PONCE DE LEON FERREIRA DE CARVALHO, ANDRÉ CARLOS ; SANTOS-SILVA, ALAN ROGER . Automated classification of oral potentially malignant disorders and oral squamous cell carcinoma using a convolutional neural network framework: a cross-sectional study. Lancet Regional Health-Americas, v. 47, p. 101138, 2025. 

BEZERRA, RAQUEL C. ; CALDERAN, FELIPE V. ; FELÍCIO-SOUSA, PRISCILLA ; PERAÇA, CARINA S. T. ; Quiles, Marcos G. ; DA SILVA, JUAREZ L. F. . Exploring the Adsorption Properties of Small Molecules on CeZr-Based Nanoclusters. ACS Omega, v. 10, p. 42746-42759, 2025.

ARAÚJO, ANNA LUÍZA DAMACENO ; SILVA, ARNALDO VITOR BARROS DA ; GONÇALVES, ANA RITA MAREGA ; SALDIVIA-SIRACUSA, CRISTINA ; FERRAZ, DANIEL LOBATO FERREIRA ; CALDERIPE, CAMILA BARCELLOS ; CORREIA-NETO, IVAN JOSÉ ; VARGAS, PABLO AGUSTIN ; LOPES, MARCIO AJUDARTE ; BONAN, PAULO ROGÉRIO FERRETI ; CARVALHO, ANDRÉ CARLOS PONCE DE LEON FERREIRA DE ; Quiles, Marcos G. ; SANTOS-SILVA, ALAN ROGER ; KOWALSKI, LUIZ PAULO . Two-step pipeline for oral diseases detection and classification: a deep learning approach. Frontiers In Oral Health, v. 6, p. 1-11, 2025.

PRATI, RONALDO C. ; RODRIGUES, BRUNO S. M. ; ARAGÃO, IBERIS ; SOARES, THEREZA A. ; Quiles, Marcos G. ; DA SILVA, JUAREZ L. F. . The Impact of Interdisciplinary, Gender and Geographic Distributions on the Citation Patterns of the Journal of Chemical Information and Modeling. Journal of Chemical Information and Modeling, v. 64, p. 1107-1111, 2024.

DE-LIMA-SANTOS, MATHIAS-FELIPE ; GONÇALVES, ISABELLA ; QUILES, M. G. ; MESQUITA, LUCIA ; CERON, WILSON ; COUTO LORENA, MARIA CLARA . Visual political communication on Instagram: a comparative study of Brazilian presidential elections. EPJ Data Science, v. 13, p. 72, 2024.

GOUVÊA, ALESSANDRA M. M. M. ; RUBIDO, N. ; MACAU, ELBERT E. N. ; QUILES, M.G. . Importance of Numerical Implementation and Clustering Analysis in Force-Directed Algorithms for Accurate Community Detection. Applied Mathematics and Computation, v. 431, p. 127310-21, 2022.

OLIVEIRA, ANDRÉ F. ; DA SILVA, JUAREZ L. F. ; QUILES, M. G. . Molecular Property Prediction and Molecular Design Using a Supervised Grammar Variational Autoencoder. Journal of Chemical Information and Modeling, v. 62, p. 817-828, 2022.

PINHEIRO, GABRIEL A. ; DA SILVA, JUAREZ L. F. ; QUILES, M. G. . SMICLR: Contrastive Learning on Multiple Molecular Representations for Semisupervised and Unsupervised Representation Learning. Journal of Chemical Information and Modeling, v. 62, p. 3948-3960, 2022.

MORAES, ALEX S. ; PINHEIRO, GABRIEL A. ; LOURENÇO, TUANAN C. ; LOPES, MAURO C. ; QUILES, M. G. ; DIAS, LUIS G. ; DA SILVA, JUAREZ L. F. . Screening of the Role of the Chemical Structure in the Electrochemical Stability Window of Ionic Liquids: DFT Calculations Combined with Data Mining. Journal of Chemical Information and Modeling, v.  62(19), p. 4702–4712, 2022.

DE MENDONÇA, JOÃO PAULO A. ; CALDERAN, FELIPE V. ; LOURENÇO, TUANAN C. ; QUILES, M. G. ; DA SILVA, JUAREZ L. F. . Theoretical Framework Based on Molecular Dynamics and Data Mining Analyses for the Study of Potential Energy Surfaces of Finite-Size Particles. Journal of Chemical Information and Modeling, v. 62(22), p. 5503–5512, 2022.

AONO, ALEXANDRE HILD ; FRANCISCO, FELIPE ROBERTO ; SOUZA, LIVIA MOURA ; GONÇALVES, PAULO DE SOUZA ; SCALOPPI JUNIOR, ERIVALDO J. ; LE GUEN, VINCENT ; FRITSCHE-NETO, ROBERTO ; GORJANC, GREGOR ; QUILES, MARCOS GONÇALVES ; DE SOUZA, ANETE PEREIRA . A divide-and-conquer approach for genomic prediction in rubber tree using machine learning. Scientific Reports, v. 12, p. 1-14, 2022.

CERON, WILSON ; DE-LIMA-SANTOS, MATHIAS-FELIPE ; QUILES, M. G. . Fake news agenda in the era of COVID-19: Identifying trends through fact-checking content. Online Social Networks and Media, v. 21, p. 100116, 2021.

MUCELINI, JOHNATAN ; QUILES, M.G. ; PRATI, R. C. ; SILVA, J. L. F. . Correlation-Based Framework for Extraction of Insights from Quantum Chemistry Databases: Applications for Nanoclusters. Journal of Chemical Information and Modeling, v. 61, p. 1125-1135, 2021.

LAMOSA, JÉSSICA D. ; TOMÁS, LÍVIA R. ; QUILES, M. G. ; LONDE, LUCIANA R. ; SANTOS, LEONARDO B. L. ; MACAU, ELBERT E. N. . Topological indexes and community structure for urban mobility networks: Variations in a business day. PLoS One, v. 16, p. e0248126, 2021.

CERON, WILSON ; GRUSZYNSKI SANSEVERINO, GABRIELA ; DE-LIMA-SANTOS, MATHIAS-FELIPE ; QUILES, M. G. . COVID-19 fake news diffusion across Latin America. Social Network Analysis and Mining, v. 11, p. 47, 2021.

BATISTA, KRYS E. A. ; SOARES, MARINALVA D. ; QUILES, M. G. ; PIOTROWSKI, MAURÍCIO J. ; DA SILVA, JUAREZ L. F. . Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-Metal 13-Atom Clusters. Journal of Chemical Information and Modeling, v. 61, p. 2294-2301, 2021.

GOUVÊA, ALESSANDRA M. M. M. ; DA SILVA, TIAGO S. ; MACAU, ELBERT E. N. ; QUILES, M. G. . Force-directed algorithms as a tool to support community detection. European Physical Journal-Special Topics, v. 1, p. 1, 2021. 

FERREIRA, G. F. ; QUILES, M. G. ; NAZARE, T. S. ; REZENDE, S. O. ; DEMARZO, M. . Automation of Article Selection Process in Systematic Reviews Through Artificial Neural Network Modeling and Machine Learning: Protocol for an Article Selection Model. JMIR Research Protocols, v. 10, p. e26448, 2021.

AONO, A. H. ; PIMENTA, R. J. G. ; GARCIA, A. L. B. ; CORRER, F. H. ; HOSAKA, G. K. ; CARRASCO, M. M. ; CARDOSO-SILVA, C. B. ; MANCINI, M. C. ; SFORCA, D. A. ; SANTOS, L. B. ; NAGAI, J. S. ; PINTO, L. R. ; LANDELL, M. G. A. ; CARNEIRO, M. S. ; BALSALOBRE, T. W. ; QUILES, M. G. ; PEREIRA, W. A. ; MARGARIDO, G. R. A. ; SOUZA, A. P. . The Wild Sugarcane and Sorghum Kinomes: Insights Into Expansion, Diversification, and Expression Patterns. Frontiers in Plant Science, v. 12, p. 589, 2021.

AZEVEDO, LUIS C.; PINHEIRO, GABRIEL A. ; QUILES, M. G. ; DA SILVA, JUAREZ L. F. ; PRATI, RONALDO C. . Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition. Journal of Chemical Information and Modeling, v. 61, p. 4210-4223, 2021.

SERON, W. ; LIMA, L. B. S. ; DOLIF NETO, G. ; QUILES, M. G. ; CANDIDO, O. A. . Community Detection in Very High-Resolution Meteorological Networks. IEEE Geoscience and Remote Sensing Letters, v. 17, p. 2007-2010, 2020.

BATISTA, KRYS E. A. ; OCAMPO-RESTREPO, VIVIANNE K. ; SOARES, MARINALVA D. ; Quiles, Marcos G. ; PIOTROWSKI, MAURÍCIO J. ; DA SILVA, JUAREZ L. F. . Ab Initio Investigation of CO 2 Adsorption on 13-Atom 4d Clusters. Journal of Chemical Information and Modeling, v. 60, p. 537-545, 2020.

MENDES, P. C. D. ; JUSTO, S. G. ; MUCELINI, J. ; SOARES, M. D. ; BATISTA, K. E. A. ; QUILES, M. G. ; PIOTROWSKI, M. J. ; DA SILVA, J. L. F. . Ab Initio Insights into the Formation Mechanisms of 55-Atom Pt-Based Core-Shell Nanoalloys. Journal of Physical Chemistry C, v. 124, p. 1158-1164, 2020.

BURKE, P. ; CAMPOS, C. B. L. ; COSTA, L. F. ; QUILES, M. G. . A biochemical network modeling of a whole-cell. Scientific Reports, v. 10, p. 1-14, 2020.

PINHEIRO, GABRIEL A. ; MUCELINI, JOHNATAN ; SOARES, MARINALVA D. ; PRATI, RONALDO C. ; DA SILVA, JUAREZ L. F. ; QUILES, M. G. . Machine Learning Prediction of Nine Molecular Properties Based on the SMILES Representation of the QM9 Quantum-Chemistry Dataset. Journal of Physical Chemistry A, v. 124, p. 9854-9866, 2020.

FERREIRA, LEONARDO N. ; VEGA-OLIVEROS, DIDIER A. ; COTACALLAPA, MOSHÉ ; CARDOSO, MANOEL F. ; QUILES, M. G. ; Zhao, Liang ; MACAU, ELBERT E. N. . Spatiotemporal data analysis with chronological networks. Nature Communications, v. 11, p. 4036, 2020.

SANTOS, LEONARDO B. L.; CARVALHO, LUIZ MAX ; SERON, WILSON ; COELHO, FLÁVIO C. ; MACAU, ELBERT E. ; QUILES, M. G. ; V. MONTEIRO, ANTÔNIO M. . How do urban mobility (geo)graph?s topological properties fill a map?. Applied Network Science, v. 4, p. 91, 2019.

DOS SANTOS, ELDER DONIZETTI ; QUILES, MARCOS GONÇALVES ; FARIA, FABIO AUGUSTO . A correlation-based approach for event detection in Instagram. Journal of Intelligent & Fuzzy Systems, p. 1-12, 2018.

COSTA, DIEGO G. DE B. ; REIS, BARBARA M. DA F. ; ZOU, YONG ; QUILES, M. G. ; MACAU, E. E. N. . Recurrence Density Enhanced Complex Networks for Nonlinear Time Series Analysis. International Journal of Biffurcation and Chaos, v. 28, p. 1850008, 2018.

IVO, ANDRÉ A. S. ; GUERRA, E. M. ; PORTO, S. M. ; CHOMA, JOELMA ; QUILES, M. G. . An approach for applying Test-Driven Development (TDD) in the development of randomized algorithms. Journal of Software Engineering Research and Development, v. 6, p. 9, 2018.

MAIA, DANIEL M.N. ; DE OLIVEIRA, JOÃO E.M. ; QUILES, M. G. ; Macau, Elbert E.N. . Community detection in complex networks via adapted kuramoto dynamics. Communications in Nonlinear Science and Numerical Simulation, v. 53, p. 130-141, 2017.

BENICASA, A. X. ; QUILES, M. G. ; SILVA, THIAGO C. ; ZHAO, L.; ROMERO, ROSELI A.F. . An object-based visual selection framework. Neurocomputing (Amsterdam), v. 180, p. 35-54, 2016.

QUILES, M. G.; MACAU, E. E. N. ; RUBIDO, NICOLÁS . Dynamical detection of network communities. Scientific Reports, v. 6, p. 25570, 2016.

BREVE, F. A. ; ZHAO, L. ; QUILES, M. G. . Particle Competition and Cooperation for Semi-Supervised Learning with Label Noise. Neurocomputing (Amsterdam), v. 160, p. 63-72, 2015.

QUILES, M. G.; BASGALUPP, M. P. ; BARROS, R. . An Oscillatory Correlation Model for Semi-Supervised Classification. Learning and Nonlinear Models, v. 11, p. 3-10, 2013.

BREVE, F. A.; ZHAO, Liang ; QUILES, M. G. ; PEDRYCZ, W. ; LIU, J. Particle Competition and Cooperation in Networks for Semi-Supervised Learning. IEEE Transactions on Knowledge and Data Engineering (Print), v. 24, p. 1686-1698, 2012.

BARROS, RODRIGO C. ; BASGALUPP, MÁRCIO P. ; CARVALHO, ANDRÉ C. P. L. F. ; QUILES, M. G. . Clus-DTI: improving decision-tree classification with a clustering-based decision-tree induction algorithm. Journal of The Brazilian Computer Society (Online), v. 18, p. 351-362, 2012.

QUILES, M. G.; WANG, D.L. ; ZHAO, L. ; ROMERO, R. A.F. ; HUANG, D-S. . Selecting salient objects in real scenes: An oscillatory correlation model. Neural Networks, v. 24, p. 54-64, 2011.

HONÓRIO, K. M. ; LIMA, E. F. ; QUILES, M. G. ; ROMERO, R. A. F. ; Molfetta, Fábio A. ; Da Silva, Albérico B. F. . Artificial Neural Networks and the Study of the Psychoactivity of Cannabinoid Compounds. Chemical Biology & Drug Design (Print), v. 75, p. 632-640, 2010.

QUILES, M. G.; ZHAO, L. ; BREVE, F. A. ; ROMERO, R. A.F. . A network of integrate and fire neurons for visual selection. Neurocomputing (Amsterdam), v. 72, p. 2198-2208, 2009.

BREVE, F. A. ; ZHAO, L. ; QUILES, M. G. ; MACAU, E.E.N. . Chaotic phase synchronization and desynchronization in an oscillator network for object selection. Neural Networks, v. 22, p. 728-737, 2009.

QUILES, M. G.; ZHAO, L. ; ALONSO, R. L. ; ROMERO, R. A. F. . Particle competition for complex network community detection. Chaos (Woodbury), v. 18, p. 033107, 2008.