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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★ 5 cited
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…