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
Heterogeneous Multitask Learning Across the Chemical SpaceThiago ReschutzeggerYann Amadoet al.2025ACS Spring 2025
Open-source large-scale foundation model for chemistryEduardo Almeida SoaresEmilio Ashton Vital Brazilet al.2025ACS Spring 2025
Sample-based quantum diagonalization for electronic structure on quantum-centric supercomputersMario Motta2025ACS Spring 2025
Physics-informed categorization of data modalities used in AI-assisted drug discoveryLeili Zhang2025ACS 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
Automated tools for FAIRness assessment considering Chemical Digital ObjectsLeonardo Guerreiro AzevedoViviane T. Silvaet al.2025ACS Spring 2025
Comparative Study of Open-source LLMs for text classification and knowledge extraction in the Material Discovery DomainViviane T. SilvaAnaximandro Souzaet 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