Research

My current research focuses on improving the lead optimization phase by developing rational exploitation / exploration strategies based on active learning.

Publications

Harnessing Medicinal Chemical Intuition from Collective Intelligence
Gkeka, P.; Llompart, P.; Amaning, K.; Bianciotto, M.; Filoche-Romme, B.; Foricher, Y.; Mas, P.; Papin, D.; Rameau, J.-P.; Schio, L.; Marcou, G.; Varnek, A.; Moussaid, M.
Under review

Deep Batch Active Learning for Drug Discovery
Bailey, M.; Moayedpour, S.; Li, R.; Corrochano-Navarro, A.; Kötter, A.; Kogler-Anele, L.; Riahi, S.; Grebner, C.; Hessler, G.; Matter, H.; Bianciotto, M.; Mas, P.; Bar-Joseph, Z.; Jager, S.
eLife, 2024
doi.org/10.7554/elife.89679.2.

Many-Shot In-Context Learning for Molecular Inverse Design
Moayedpour, S.; Corrochano-Navarro, A.; Sahneh, F.; Noroozizadeh, S.; Koetter, A.; Vymetal, J.; Kogler-Anele, L.; Mas, P.; Jangjou, Y.; Li, S.; Bailey, M.; Bianciotto, M.; Matter, H.; Grebner, C.; Hessler, G.; Bar-Joseph, Z.; Jager, S.
arXiv, 2024
doi.org/10.1117/12.2657475.

A Meta-Graph Approach for Analyzing Whole Slide Histopathological Images of Human Brain Tissue with Alzheimer’s Disease Biomarkers
Jimenez, G.; Mas, P.; Kar, A.; Peyrache, J.; Ingrassia, L.; Boluda, S.; Delatour, B.; Stimmer, L.; Racoceanu, D. Medical Imaging 2023: Digital and Computational Pathology, 2023
doi.org/10.1117/12.2657475.

Conferences

EuroQSAR 2024
09/2024 | Barcelona, Spain

CS3 - Strasbourg Summer School in Cheminformatics
06/2023 | Strasbourg, France

MLSS - Machine Learning Summer School
03/2024 | Okinawa, Japan

6th Artificial Intelligence in Chemistry Symposium
09/2023 | Cambridge, UK

GGMM - Young Modellers Conference
05/2023 | Toulouse, France