Language models in molecular discovery
- Nikita Janakarajan
- Tim Erdmann
- et al.
- 2023
- NeurIPS 2023
Nikita Janakarajan
Pronouns
She/Her/Hers
Title
Pre-Doctoral Researcher
Publications
Chemical representation learning for toxicity prediction
- Jannis Born
- Greta Markert
- et al.
- 2023
- Digital Discovery
Attention-based Interpretable Regression of Gene Expression in Histology
- Mara Graziani
- Niccolò Marini
- et al.
- 2022
- MICCAI 2022
A Fully Differentiable Set Autoencoder
- Nikita Janakarajan
- Jannis Born
- et al.
- 2022
- KDD 2022
On the automation of de-novo molecular design and chemical synthesis planning: A case study on SARS-CoV-2
- Jannis Born
- Matteo Manica
- et al.
- 2021
- ACS Fall 2021
Data-driven molecular design for discovery and synthesis of novel ligands: A case study on SARS-CoV-2
- Jannis Born
- Matteo Manica
- et al.
- 2021
- Machine Learning: Science and Tech.
Projects
Leveraging AI foundation models and multi-cloud computing to usher in a new era of reproducible and collaborative experimentation for scientific discovery.
Creating the AI-enabled lab for a new era of reproducible and collaborative experimentation
Top collaborators
MM
Matteo Manica
Senior Research Scientist
TL
Teodoro Laino
Distinguished RSM, Manager
JB
Jannis Born
Research Scientist in AI for Scientific Discovery
MG
Mara Graziani
Research Scientist