Avatars Grow Legs: Generating Smooth Human Motion from Sparse Tracking Inputs with Diffusion Model
Yuming Du, Robin Kips, Albert Pumarola, Sebastian Starke, Ali Thabet, Artsiom Sanakoyeu
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.
Yuming Du, Robin Kips, Albert Pumarola, Sebastian Starke, Ali Thabet, Artsiom Sanakoyeu
Bilge Acun, Benjamin Lee, Fiodar Kazhamiaka, Kiwan Maeng, Manoj Chakkaravarthy, Udit Gupta, David Brooks, Carole-Jean Wu
Harjasleen Malvai, Lefteris Kokoris-Kogias, Alberto Sonnino, Esha Ghosh, Ercan Ozturk, Kevin Lewi, Sean Lawlor