22,412 research outputs found

    Image modeling with position-encoding dynamic trees

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    Abstract This paper describes the Position-Encoding Dynamic Tree (PEDT). The PEDT is a probabilistic model for images which improves on the Dynamic Tree by allowing the positions of objects to play a part in the model. This increases the flexibility of the model over the Dynamic Tree and allows the positions of objects to be located and manipulated. The paper motivates and defines this form of probabilistic model using the belief network formalism. A structured variational approach for inference and learning in the PEDT is developed, and the resulting variational updates are obtained, along with additional implementation considerations which ensure the computational cost scales linearly in the number of nodes of the belief network. The PEDT model is demonstrated and compared with the dynamic tree and fixed tree. The structured variational learning method is compared with mean field approaches

    Learning Multimodal Graph-to-Graph Translation for Molecular Optimization

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    We view molecular optimization as a graph-to-graph translation problem. The goal is to learn to map from one molecular graph to another with better properties based on an available corpus of paired molecules. Since molecules can be optimized in different ways, there are multiple viable translations for each input graph. A key challenge is therefore to model diverse translation outputs. Our primary contributions include a junction tree encoder-decoder for learning diverse graph translations along with a novel adversarial training method for aligning distributions of molecules. Diverse output distributions in our model are explicitly realized by low-dimensional latent vectors that modulate the translation process. We evaluate our model on multiple molecular optimization tasks and show that our model outperforms previous state-of-the-art baselines
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