Formal Verification of Neural Network Controlled Autonomous Systems

In this paper, we consider the problem of formally verifying the safety of an autonomous robot equipped with a Neural Network (NN) controller that processes LiDAR images to produce control actions. Given a workspace that is characterized by a set of polytopic obstacles, our objective is to compute the set of safe initial conditions such that a robot trajectory starting from these initial conditions is guaranteed to avoid the obstacles. Our approach is to construct a finite state abstraction of the system and use standard reachability analysis over the finite state abstraction to compute the set of the safe initial states. The first technical problem in computing the finite state abstraction is to mathematically model the imaging function that maps the robot position to the LiDAR image. To that end, we introduce the notion of imaging-adapted sets as partitions of the workspace in which the imaging function is guaranteed to be affine. We develop a polynomial-time algorithm to partition the workspace into imaging-adapted sets along with computing the corresponding affine imaging functions. Given this workspace partitioning, a discrete-time linear dynamics of the robot, and a pre-trained NN controller with Rectified Linear Unit (ReLU) nonlinearity, the second technical challenge is to analyze the behavior of the neural network. To that end, we utilize a Satisfiability Modulo Convex (SMC) encoding to enumerate all the possible segments of different ReLUs. SMC solvers then use a Boolean satisfiability solver and a convex programming solver and decompose the problem into smaller subproblems. To accelerate this process, we develop a pre-processing algorithm that could rapidly prune the space feasible ReLU segments. Finally, we demonstrate the efficiency of the proposed algorithms using numerical simulations with increasing complexity of the neural network controller

Transferable neural networks for enhanced sampling of protein dynamics

Variational auto-encoder frameworks have demonstrated success in reducing complex nonlinear dynamics in molecular simulation to a single non-linear embedding. In this work, we illustrate how this non-linear latent embedding can be used as a collective variable for enhanced sampling, and present a simple modification that allows us to rapidly perform sampling in multiple related systems. We first demonstrate our method is able to describe the effects of force field changes in capped alanine dipeptide after learning a model using AMBER99. We further provide a simple extension to variational dynamics encoders that allows the model to be trained in a more efficient manner on larger systems by encoding the outputs of a linear transformation using time-structure based independent component analysis (tICA). Using this technique, we show how such a model trained for one protein, the WW domain, can efficiently be transferred to perform enhanced sampling on a related mutant protein, the GTT mutation. This method shows promise for its ability to rapidly sample related systems using a single transferable collective variable and is generally applicable to sets of related simulations, enabling us to probe the effects of variation in increasingly large systems of biophysical interest.Comment: 20 pages, 10 figure

Neural-Attention-Based Deep Learning Architectures for Modeling Traffic Dynamics on Lane Graphs

Deep neural networks can be powerful tools, but require careful application-specific design to ensure that the most informative relationships in the data are learnable. In this paper, we apply deep neural networks to the nonlinear spatiotemporal physics problem of vehicle traffic dynamics. We consider problems of estimating macroscopic quantities (e.g., the queue at an intersection) at a lane level. First-principles modeling at the lane scale has been a challenge due to complexities in modeling social behaviors like lane changes, and those behaviors' resultant macro-scale effects. Following domain knowledge that upstream/downstream lanes and neighboring lanes affect each others' traffic flows in distinct ways, we apply a form of neural attention that allows the neural network layers to aggregate information from different lanes in different manners. Using a microscopic traffic simulator as a testbed, we obtain results showing that an attentional neural network model can use information from nearby lanes to improve predictions, and, that explicitly encoding the lane-to-lane relationship types significantly improves performance. We also demonstrate the transfer of our learned neural network to a more complex road network, discuss how its performance degradation may be attributable to new traffic behaviors induced by increased topological complexity, and motivate learning dynamics models from many road network topologies.Comment: To appear at 2019 IEEE Conference on Intelligent Transportation System