3 papers
cs.LG2025
Look the Other Way: Designing 'Positive' Molecules with Negative Data via Task Arithmetic
Rıza Özçelik, Sarah de Ruiter, Francesca Grisoni
The scarcity of molecules with desirable properties (i.e., `positive' molecules) is an inherent bottleneck for generative molecule design. To sidestep such obstacle, here we propos…
q-bio.BM2025
How Evaluation Choices Distort the Outcome of Generative Drug Discovery
Rıza Özçelik, Francesca Grisoni
"How to evaluate the de novo designs proposed by a generative model?" Despite the transformative potential of generative deep learning in drug discovery, this seemingly simple ques…
cs.AI2020
Drug discovery with explainable artificial intelligence
José Jiménez-Luna, Francesca Grisoni, Gisbert Schneider
Deep learning bears promise for drug discovery, including advanced image analysis, prediction of molecular structure and function, and automated generation of innovative chemical e…