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

Stochastic Prediction of Multi-Agent Interactions from Partial Observations

We present a method that learns to integrate temporal information, from a learned dynamics model, with ambiguous visual information, from a learned vision model, in the context of interacting agents. Our method is based on a graph-structured variational recurrent neural network (Graph-VRNN), which is trained end-to-end to infer the current state of the (partially observed) world, as well as to forecast future states. We show that our method outperforms various baselines on two sports datasets, one based on real basketball trajectories, and one generated by a soccer game engine.Comment: ICLR 2019 camera read

Anomaly Detection on Graph Time Series

In this paper, we use variational recurrent neural network to investigate the anomaly detection problem on graph time series. The temporal correlation is modeled by the combination of recurrent neural network (RNN) and variational inference (VI), while the spatial information is captured by the graph convolutional network. In order to incorporate external factors, we use feature extractor to augment the transition of latent variables, which can learn the influence of external factors. With the target function as accumulative ELBO, it is easy to extend this model to on-line method. The experimental study on traffic flow data shows the detection capability of the proposed method