Multi-View Mixture-of-Experts for predicting molecular properties using SMILES, SELFIES, and graph-based representationsEduardo Almeida SoaresVictor Yukio Shirasunaet al.2025Machine Learning: Science and Tech.
A Mamba-Based Foundation Model for MaterialsEduardo Almeida SoaresEmilio Ashton Vital Brazilet al.2025NPJ AI
SMI-TED: A large-scale foundation model for materials and chemistryEduardo Almeida SoaresEmilio Ashton Vital Brazilet al.2025ICLR 2025
A Foundation Model for Simulation-Grade Molecular Electron DensitiesEduardo Almeida SoaresDmitry Zubarevet al.2025ICLR 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
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
Modeling electron density grids using a 3D VQ-GAN approachDmitry ZubarevEmilio Ashton Vital Brazilet al.2025ACS Spring 2025
Uncertainty Characterization of Foundation Models for Reliable Applications in Materials and ChemistryEmilio Ashton Vital BrazilPriscilla Barreira Aveglianoet al.2025ACS Spring 2025
Multimodal foundation model for aligning smiles representations with DFT electron density gridsEmilio Ashton Vital BrazilEduardo Almeida Soareset al.2025ACS Spring 2025