Designing a network to learn a molecule structure given its physical/chemical properties is a hard problem, but is useful for drug discovery tasks. In this paper, we incorporate higher-order relational learning of Factor Graphs with strong approximation power of Neural Networks to create a molecule-structure learning network that has strong generalization power and can enforce higher-order relationship and valence constraints. We further propose methods to tackle problems such as the efficient design of factor nodes, conditional parameter sharing among factors, and symmetry problems in molecule structure prediction. Our experiment evaluation shows that the factor learning is effective and outperforms related methods.

Model-free reinforcement learning (MFRL) has achieved great success in game playing [1, 2], robot navigation [3, 4] and etc. However, extending existing RL methods to real-world environments remains challenging, because they require long-horizon reasoning with the low-dimensional useful features, e.g., the position of a robot, embedded in high-dimensional complex observations, e.g., visually rich images. Consider a four-legged mini-cheetah robot [5] navigating on the campus. To determine the traversable path, the robot must extract the relevant geometric features that coexist with irrelevant variable backgrounds, such as the moving pedestrians, paintings on the wall, etc. Model-based RL (MBRL), in contrast to the model-free methods, reasons a world model trained by generative learning and greatly improves the sample efficiency of the model-free methods [6, 7, 8]. Recent MBRL methods learn compact latent world models from high-dimensional visual inputs with Variational Autoencoders (VAEs) [9] by optimizing the evidence lower bound (ELBO) of an observation sequence [10, 11]. However, learning a generative model under complex observations is challenging.

Graph neural network models have been extensively used to learn node representations for graph structured data in an end-to-end setting. These models often rely on localized first order approximations of spectral graph convolutions and hence are unable to capture higher-order relational information between nodes. Probabilistic Graphical Models form another class of models that provide rich flexibility in incorporating such relational information but are limited by inefficient approximate inference algorithms at higher order. In this paper, we propose to combine these approaches to learn better node and graph representations. First, we derive an efficient approximate sum-product loopy belief propagation inference algorithm for higher-order PGMs. We then embed the message passing updates into a neural network to provide the inductive bias of the inference algorithm in end-to-end learning. This gives us a model that is flexible enough to accommodate domain knowledge while maintaining the computational advantage. We further propose methods for constructing higher-order factors that are conditioned on node and edge features and share parameters wherever necessary. Our experimental evaluation shows that our model indeed captures higher-order information, substantially outperforming state-of-the-art $k$-order graph neural networks in molecular datasets.

Graph Neural Networks (GNNs) tend to suffer performance degradation as model depth increases, which is usually attributed in previous works to the oversmoothing problem. However, we find that although oversmoothing is a contributing factor, the main reasons for this phenomenon are training difficulty and overfitting, which we study by experimentally investigating Graph Convolutional Networks (GCNs), a representative GNN architecture. We find that training difficulty is caused by gradient vanishing and can be solved by adding residual connections. More importantly, overfitting is the major obstacle for deep GCNs and cannot be effectively solved by existing regularization techniques. Deep GCNs also suffer training instability, which slows down the training process. To address overfitting and training instability, we propose Node Normalization (NodeNorm), which normalizes each node using its own statistics in model training. The proposed NodeNorm regularizes deep GCNs by discouraging feature-wise correlation of hidden embeddings and increasing model smoothness with respect to input node features, and thus effectively reduces overfitting. Additionally, it stabilizes the training process and hence speeds up the training. Extensive experiments demonstrate that our NodeNorm method generalizes well to other GNN architectures, enabling deep GNNs to compete with and even outperform shallow ones.

Most of the successful deep neural network architectures are structured, often consisting of elements like convolutional neural networks and gated recurrent neural networks. Recently, graph neural networks have been successfully applied to graph structured data such as point cloud and molecular data. These networks often only consider pairwise dependencies, as they operate on a graph structure. We generalize the graph neural network into a factor graph neural network (FGNN) in order to capture higher order dependencies. We show that FGNN is able to represent Max-Product Belief Propagation, an approximate inference algorithm on probabilistic graphical models; hence it is able to do well when Max-Product does well. Promising results on both synthetic and real datasets demonstrate the effectiveness of the proposed model.

Recurrent neural networks (RNNs) have been extraordinarily successful for prediction with sequential data. To tackle highly variable and noisy real-world data, we introduce Particle Filter Recurrent Neural Networks (PF-RNNs), a new RNN family that explicitly models uncertainty in its internal structure: while an RNN relies on a long, deterministic latent state vector, a PF-RNN maintains a latent state distribution, approximated as a set of particles. For effective learning, we provide a fully differentiable particle filter algorithm that updates the PF-RNN latent state distribution according to the Bayes rule. Experiments demonstrate that the proposed PF-RNNs outperform the corresponding standard gated RNNs on a synthetic robot localization dataset and 10 real-world sequence prediction datasets for text classification, stock price prediction, etc.

This paper introduces the Differentiable Algorithm Network (DAN), a composable architecture for robot learning systems. A DAN is composed of neural network modules, each encoding a differentiable robot algorithm and an associated model; and it is trained end-to-end from data. DAN combines the strengths of model-driven modular system design and data-driven end-to-end learning. The algorithms and models act as structural assumptions to reduce the data requirements for learning; end-to-end learning allows the modules to adapt to one another and compensate for imperfect models and algorithms, in order to achieve the best overall system performance. We illustrate the DAN methodology through a case study on a simulated robot system, which learns to navigate in complex 3-D environments with only local visual observations and an image of a partially correct 2-D floor map.

Autonomous driving in a crowded environment, e.g., a busy traffic intersection, is an unsolved challenge for robotics. The robot vehicle must contend with a dynamic and partially observable environment, noisy sensors, and many agents. A principled approach is to formalize it as a Partially Observable Markov Decision Process (POMDP) and solve it through online belief-tree search. To handle a large crowd and achieve real-time performance in this very challenging setting, we propose LeTS-Drive, which integrates online POMDP planning and deep learning. It consists of two phases. In the offline phase, we learn a policy and the corresponding value function by imitating the belief tree search. In the online phase, the learned policy and value function guide the belief tree search. LeTS-Drive leverages the robustness of planning and the runtime efficiency of learning to enhance the performance of both. Experimental results in simulation show that LeTS-Drive outperforms either planning or imitation learning alone and develops sophisticated driving skills.

Scarce data is a major challenge to scaling robot learning to truly complex tasks, as we need to generalize locally learned policies over different task contexts. Contextual policy search offers data-efficient learning and generalization by explicitly conditioning the policy on a parametric context space. In this paper, we further structure the contextual policy representation. We propose to factor contexts into two components: target contexts that describe the task objectives, e.g. target position for throwing a ball; and environment contexts that characterize the environment, e.g. initial position or mass of the ball. Our key observation is that experience can be directly generalized over target contexts. We show that this can be easily exploited in contextual policy search algorithms. In particular, we apply factorization to a Bayesian optimization approach to contextual policy search both in sampling-based and active learning settings. Our simulation results show faster learning and better generalization in various robotic domains. See our supplementary video: https://youtu.be/MNTbBAOufDY.

We propose to take a novel approach to robot system design where each building block of a larger system is represented as a differentiable program, i.e. a deep neural network. This representation allows for integrating algorithmic planning and deep learning in a principled manner, and thus combine the benefits of model-free and model-based methods. We apply the proposed approach to a challenging partially observable robot navigation task. The robot must navigate to a goal in a previously unseen 3-D environment without knowing its initial location, and instead relying on a 2-D floor map and visual observations from an onboard camera. We introduce the Navigation Networks (NavNets) that encode state estimation, planning and acting in a single, end-to-end trainable recurrent neural network. In preliminary simulation experiments we successfully trained navigation networks to solve the challenging partially observable navigation task.