Transformer Model for Structure Elucidation from Tandem Mass Spectroscopy data
- Laura Mismetti
- Marvin Alberts
- et al.
- 2025
- ACS Fall 2025
Publications
3523 results for Materials Discovery
Spectra to Molecule: A Multimodal Multitasking Transformer Model for Automated Structure Elucidation
- 2025
- ACS Fall 2025
Molecular diffusion enhanced performance evaluation of metal-organic frameworks for CO2 capture
- Rodrigo Neumann Barros Ferreira
- Yogesh Joshi
- et al.
- 2025
- ACS Fall 2025
From Spectra to Structure: AI-Powered 31P-NMR Interpretation
- Marvin Alberts
- Nina Hartrampf
- et al.
- 2025
- ACS Fall 2025
Raman Spectrum Prediction from Crystallographic Information with Graph Neural Networks
- 2025
- ACS Fall 2025
Leveraging multi-textual representation of molecules on a large encoder-decoder foundation models for materials
- 2025
- ACS Fall 2025
Hybrid quantum-classical simulation of periodic materials
- Rodrigo Neumann Barros Ferreira
- Alan Duriez
- et al.
- 2025
- Accelerate Conf 2025
A sample-based quantum diagonalization framework for periodic solids
- Alan Duriez
- Pamela Costa Carvalho
- et al.
- 2025
- QSim 2025
Mode-selective Raman imaging of metal-organic frameworks reveals surface heterogeneities of single HKUST-1 crystals
- Matheus Esteves Ferreira
- Mariana Del Grande
- et al.
- 2025
- ACS Omega
Non-local spin-transport structures and governing length-scales
- Jonathan Sun
- 2025
- Journal of Applied Physics