Time-Contrastive Networks: Self-Supervised Learning from Video

We propose a self-supervised approach for learning representations and robotic behaviors entirely from unlabeled videos recorded from multiple viewpoints, and study how this representation can be used in two robotic imitation settings: imitating object interactions from videos of humans, and imitating human poses. Imitation of human behavior requires a viewpoint-invariant representation that captures the relationships between end-effectors (hands or robot grippers) and the environment, object attributes, and body pose. We train our representations using a metric learning loss, where multiple simultaneous viewpoints of the same observation are attracted in the embedding space, while being repelled from temporal neighbors which are often visually similar but functionally different. In other words, the model simultaneously learns to recognize what is common between different-looking images, and what is different between similar-looking images. This signal causes our model to discover attributes that do not change across viewpoint, but do change across time, while ignoring nuisance variables such as occlusions, motion blur, lighting and background. We demonstrate that this representation can be used by a robot to directly mimic human poses without an explicit correspondence, and that it can be used as a reward function within a reinforcement learning algorithm. While representations are learned from an unlabeled collection of task-related videos, robot behaviors such as pouring are learned by watching a single 3rd-person demonstration by a human. Reward functions obtained by following the human demonstrations under the learned representation enable efficient reinforcement learning that is practical for real-world robotic systems. Video results, open-source code and dataset are available at https://sermanet.github.io/imitat

Representability of algebraic topology for biomolecules in machine learning based scoring and virtual screening

This work introduces a number of algebraic topology approaches, such as multicomponent persistent homology, multi-level persistent homology and electrostatic persistence for the representation, characterization, and description of small molecules and biomolecular complexes. Multicomponent persistent homology retains critical chemical and biological information during the topological simplification of biomolecular geometric complexity. Multi-level persistent homology enables a tailored topological description of inter- and/or intra-molecular interactions of interest. Electrostatic persistence incorporates partial charge information into topological invariants. These topological methods are paired with Wasserstein distance to characterize similarities between molecules and are further integrated with a variety of machine learning algorithms, including k-nearest neighbors, ensemble of trees, and deep convolutional neural networks, to manifest their descriptive and predictive powers for chemical and biological problems. Extensive numerical experiments involving more than 4,000 protein-ligand complexes from the PDBBind database and near 100,000 ligands and decoys in the DUD database are performed to test respectively the scoring power and the virtual screening power of the proposed topological approaches. It is demonstrated that the present approaches outperform the modern machine learning based methods in protein-ligand binding affinity predictions and ligand-decoy discrimination