From Spectra to Structure: AI-Powered 31P-NMR Interpretation
- Marvin Alberts
- Nina Hartrampf
- et al.
- 2025
- ACS Fall 2025
Publications
596 results for Accelerated Discovery
Spectra to Molecule: A Multimodal Multitasking Transformer Model for Automated Structure Elucidation
- 2025
- ACS Fall 2025
Raman-spectroscopic evidence of CO2 adsorption in single MOF crystals
- 2025
- ACS Fall 2025
AI-driven prediction of monoclonal antibody binding and activity against influenza A virus
- Michal Ozery-Flato
- Ella Barkan
- et al.
- 2025
- ACS Fall 2025
Raman Spectrum Prediction from Crystallographic Information with Graph Neural Networks
- 2025
- ACS Fall 2025
A Discrete Diffusion Model for de novo Molecular Generation with Continuous Property Guidance
- Partha Suryanarayanan
- Shreyans Sethi
- et al.
- 2025
- ACS Fall 2025
How to generalize machine learning models to both canonical and non-canonical peptides
- Raúl Fernández Díaz
- Rodrigo Ochoa
- et al.
- 2025
- ACS Fall 2025
Transformer Model for Structure Elucidation from Tandem Mass Spectroscopy data
- Laura Mismetti
- Marvin Alberts
- et al.
- 2025
- ACS Fall 2025
Force-free molecular dynamics for fast and accurate long-timescale simulations
- Fabian Thiemann
- Thiago Reschutzegger
- et al.
- 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