Learning Generative Models across Incomparable Spaces

Generative Adversarial Networks have shown remarkable success in learning a distribution that faithfully recovers a reference distribution in its entirety. However, in some cases, we may want to only learn some aspects (e.g., cluster or manifold structure), while modifying others (e.g., style, orientation or dimension). In this work, we propose an approach to learn generative models across such incomparable spaces, and demonstrate how to steer the learned distribution towards target properties. A key component of our model is the Gromov-Wasserstein distance, a notion of discrepancy that compares distributions relationally rather than absolutely. While this framework subsumes current generative models in identically reproducing distributions, its inherent flexibility allows application to tasks in manifold learning, relational learning and cross-domain learning.Comment: International Conference on Machine Learning (ICML

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

GRASS: Generative Recursive Autoencoders for Shape Structures

We introduce a novel neural network architecture for encoding and synthesis of 3D shapes, particularly their structures. Our key insight is that 3D shapes are effectively characterized by their hierarchical organization of parts, which reflects fundamental intra-shape relationships such as adjacency and symmetry. We develop a recursive neural net (RvNN) based autoencoder to map a flat, unlabeled, arbitrary part layout to a compact code. The code effectively captures hierarchical structures of man-made 3D objects of varying structural complexities despite being fixed-dimensional: an associated decoder maps a code back to a full hierarchy. The learned bidirectional mapping is further tuned using an adversarial setup to yield a generative model of plausible structures, from which novel structures can be sampled. Finally, our structure synthesis framework is augmented by a second trained module that produces fine-grained part geometry, conditioned on global and local structural context, leading to a full generative pipeline for 3D shapes. We demonstrate that without supervision, our network learns meaningful structural hierarchies adhering to perceptual grouping principles, produces compact codes which enable applications such as shape classification and partial matching, and supports shape synthesis and interpolation with significant variations in topology and geometry.Comment: Corresponding author: Kai Xu ([email protected]