3 papers
cs.LG2025
Look the Other Way: Designing 'Positive' Molecules with Negative Data via Task Arithmetic
Rıza Ãzçelik, 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 Ãzçelik, 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…
q-bio.BM2024
A Hitchhiker's Guide to Deep Chemical Language Processing for Bioactivity Prediction
Rıza Ãzçelik, Francesca Grisoni
Deep learning has significantly accelerated drug discovery, with 'chemical language' processing (CLP) emerging as a prominent approach. CLP learns from molecular string representat…