Popularity Prediction for Social Media over Arbitrary Time Horizons
Daniel Haimovich, Dima Karamshuk, Thomas Leeper, Evgeniy Riabenko, Milan Vojnovic
Journal of Chemical Information and Modeling
Although machine learning has been successfully used to propose novel molecules that satisfy desired properties, it is still challenging to explore a large chemical space efficiently. In this paper, we present a conditional molecular design method that facilitates generating new molecules with desired properties. The proposed model, which simultaneously performs both property prediction and molecule generation, is built as a semi-supervised variational autoencoder trained on a set of existing molecules with only a partial annotation. We generate new molecules with desired properties by sampling from the generative distribution estimated by the model. We demonstrate the effectiveness of the proposed model by evaluating it on drug-like molecules. The model improves the performance of property prediction by exploiting unlabeled molecules, and efficiently generates novel molecules fulfilling various target conditions.
Daniel Haimovich, Dima Karamshuk, Thomas Leeper, Evgeniy Riabenko, Milan Vojnovic
Liqi Yan, Qifan Wang, Yiming Cu, Fuli Feng, Xiaojun Quan, Xiangyu Zhang, Dongfang Liu
Patrick Lewis, Barlas Oğuz, Wenhan Xiong, Fabio Petroni, Wen-tau Yih, Sebastian Riedel