SMI-TED: A large-scale foundation model for materials and chemistryEduardo Almeida SoaresEmilio Ashton Vital Brazilet al.2025ICLR 2025
Modeling electron density grids using a 3D VQ-GAN approachDmitry ZubarevEmilio Ashton Vital Brazilet 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
Open-source large-scale foundation model for chemistryEduardo Almeida SoaresEmilio Ashton Vital Brazilet 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
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
Uncertainty Analysis of Molecular Quantum Properties Prediction Using Chemical Foundation ModelsSiya KundeEmilio Ashton Vital Brazilet al.2025ACS Spring 2025
Uncertainty Analysis in Predicting Molecular Properties Using Chemical Foundation ModelsSiya KundeEmilio Ashton Vital Brazilet al.2025AAAI 2025
SELF-BART : A Transformer-based Molecular Representation Model using SELFIESIndra Priyadarsini SSeiji Takedaet al.2024NeurIPS 2024
Multi-View Mixture-of-Experts for Predicting Molecular Properties Using SMILES, SELFIES, and Graph-Based RepresentationsEduardo Almeida SoaresIndra Priyadarsini Set al.2024NeurIPS 2024