Modeling electron density grids using a 3D VQ-GAN approachDmitry ZubarevEmilio Ashton Vital Brazilet al.2025ACS Spring 2025
GMO-Mat: A foundation model-based generative multi-objective optimization framework for materials discoveryCarlos Raoni De Alencar MendesLeonardo Noia Nanci de Araujo Silvaet al.2025ACS Spring 2025
Mol-Moe: A multi-view mixture-of-experts framework for molecular property prediction with SMILES, SELFIES, and graph representationsVictor Yukio ShirasunaEmilio Ashton Vital Brazilet al.2025ACS Spring 2025
Open-source large-scale foundation model for chemistryEduardo Almeida SoaresEmilio Ashton Vital Brazilet al.2025ACS Spring 2025
Uncertainty Analysis of Molecular Quantum Properties Prediction Using Chemical Foundation ModelsSiya KundeEmilio Ashton Vital Brazilet al.2025ACS Spring 2025
Study planning assistant: Supporting material discovery with agentic workflowsViviane T. SilvaRenato Fontoura de Gusmao Cerqueiraet al.2025ACS Spring 2025
Uncertainty Analysis in Predicting Molecular Properties Using Chemical Foundation ModelsSiya KundeEmilio Ashton Vital Brazilet al.2025AAAI 2025
Enhancing Federated Averaging of Self-Supervised Monocular Depth Estimators for Autonomous Vehicles with Bayesian OptimizationElton Figueiredo de Souza SoaresEmilio Ashton Vital Brazilet al.2025Future Generation Computer Systems
Multi-View Mixture-of-Experts for Predicting Molecular Properties Using SMILES, SELFIES, and Graph-Based RepresentationsEduardo Almeida SoaresIndra Priyadarsini Set al.2024NeurIPS 2024
SELF-BART : A Transformer-based Molecular Representation Model using SELFIESIndra Priyadarsini SSeiji Takedaet al.2024NeurIPS 2024