Learning Multimodal Graph-to-Graph Translation for Molecular Optimization

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

Hierarchically Structured Reinforcement Learning for Topically Coherent Visual Story Generation

We propose a hierarchically structured reinforcement learning approach to address the challenges of planning for generating coherent multi-sentence stories for the visual storytelling task. Within our framework, the task of generating a story given a sequence of images is divided across a two-level hierarchical decoder. The high-level decoder constructs a plan by generating a semantic concept (i.e., topic) for each image in sequence. The low-level decoder generates a sentence for each image using a semantic compositional network, which effectively grounds the sentence generation conditioned on the topic. The two decoders are jointly trained end-to-end using reinforcement learning. We evaluate our model on the visual storytelling (VIST) dataset. Empirical results from both automatic and human evaluations demonstrate that the proposed hierarchically structured reinforced training achieves significantly better performance compared to a strong flat deep reinforcement learning baseline.Comment: Accepted to AAAI 201