Publications

3547 results for Materials Discovery

Mol-Moe: A multi-view mixture-of-experts framework for molecular property prediction with SMILES, SELFIES, and graph representations
- - Victor Yukio Shirasuna
  - Emilio Ashton Vital Brazil
  - et al.
- 2025
- ACS Spring 2025
Comparative Study of Open-source LLMs for text classification and knowledge extraction in the Material Discovery Domain
- - Viviane T. Silva
  - Anaximandro Souza
  - et al.
- 2025
- ACS Spring 2025
Open-source large-scale foundation model for chemistry
- - Eduardo Almeida Soares
  - Emilio Ashton Vital Brazil
  - et al.
- 2025
- ACS Spring 2025
Study planning assistant: Supporting material discovery with agentic workflows
- - Viviane T. Silva
  - Renato Fontoura de Gusmao Cerqueira
  - et al.
- 2025
- ACS Spring 2025
Uncertainty Analysis of Molecular Quantum Properties Prediction Using Chemical Foundation Models
- - Siya Kunde
  - Emilio Ashton Vital Brazil
  - et al.
- 2025
- ACS Spring 2025
Polymeric Giant Unilamellar Vesicles Support Longevity of Native Nuclei in Protocells
- - Lukas Heuberger
  - Arianna Balestri
  - et al.
- 2025
- Small Sci.
Exploring quantum computing for materials discovery in direct air capture applications
- - Mathias Steiner
  - Marco Antonio Guimaraes Auad Barroca
  - et al.
- 2025
- APS Global Physics Summit 2025
Variational preparation of normal matrix product states on quantum computers
- - Ben Jaderberg
  - George Pennington
  - et al.
- 2025
- APS Global Physics Summit 2025
High-throughput search of topological materials for interconnects using first-principles transport calculations and machine-learning
- - Michelle Kelley
  - Kai Wagoner-oshima
  - et al.
- 2025
- APS Global Physics Summit 2025
Extended Hubbard modelling of metal-organic-frameworks
- - Pamela Costa Carvalho
  - Federico Zipoli
  - et al.
- 2025
- APS Global Physics Summit 2025