Data-driven molecular design for discovery and synthesis of novel ligands: a case study on SARS-CoV-2. - Jannis Born; Matteo Manica; Joris Cadow; Greta Markert; Nil Adell Mill; Modestas Filipavicius; Nikita Janakarajan; Antonio Cardinale; Teodoro Laino; María Rodríguez Martínez (Mach. Learn. Sci. Technol., 2021)

A Fully Differentiable Set Autoencoder. - Nikita Janakarajan; Jannis Born; Matteo Manica (KDD, 2022)

Attention-Based Interpretable Regression of Gene Expression in Histology. - Mara Graziani; Niccolò Marini; Nicolas Deutschmann; Nikita Janakarajan; Henning Müller; María Rodríguez Martínez (iMIMIC@MICCAI, 2022)

Language models in molecular discovery. - Nikita Janakarajan; Tim Erdmann; Sarath Swaminathan; Teodoro Laino; Jannis Born (CoRR, 2023)