Unraveling Molecular Structure: A Multimodal Spectroscopic Dataset for Chemistry
- Marvin Alberts
- Oliver Schilter
- et al.
- 2024
- NeurIPS 2024
Bio
Marvin is a PhD student jointly at IBM Research and the University of Zürich. His research focusses on multimodal language models applied to analytical chemistry. Before joining IBM he completed a Masters in Chemistry at Imperial College London.
Publications
A Multimodal Transformer Model for comprehensive Structure Elucidation
- Marvin Alberts
- Oliver Schilter
- et al.
- 2024
- ACS Fall 2024
Multimodal Transformer models for Structure Elucidation from Spectra
- Marvin Alberts
- Alain Vaucher
- 2024
- ACS Spring 2024
Conformal Autoregressive Generation: Beam Search with Coverage Guarantees
- Nicolas Deutschmann
- Marvin Alberts
- et al.
- 2024
- AAAI 2024
From Spectra to Structure: Automated structure elucidation for organic chemistry
- 2024
- DMCCB Basel Symposium 2024
Using Foundation Models to Promote Digitization and Reproducibility in Scientific Experimentation
- Amol Thakkar
- Andrea Giovannini
- et al.
- 2023
- NeurIPS 2023
Learning the Language of NMR: Structure Elucidation from NMR spectra using Transformer Models
- 2023
- NeurIPS 2023
Unveiling the Secrets of 1H-NMR Spectroscopy: A Novel Approach Utilizing Attention Mechanisms
- Oliver Schilter
- Marvin Alberts
- et al.
- 2023
- NeurIPS 2023
Automatic structure elucidation from NMR spectra
- 2023
- ACS Fall 2023
Automatic structure elucidation from IR spectra
- 2023
- ACS Fall 2023
Projects
AI for Scientific Discovery
Creating the AI-enabled lab for a new era of reproducible and collaborative experimentation
Lab that Learns
Leveraging AI foundation models and multi-cloud computing to usher in a new era of reproducible and collaborative experimentation for scientific discovery.
Top collaborators
TL
Teodoro Laino
Distinguished RSM, Manager
FZ
Federico Zipoli
Research Scientist
MM
Matteo Manica
Senior Research Scientist
GG
Gianmarco Gabrieli
Pre-Doctoral Researcher