Combining Subgoal Graphs with Reinforcement Learning to Build a Rational Pathfinder

In this paper, we present a hierarchical path planning framework called SG-RL (subgoal graphs-reinforcement learning), to plan rational paths for agents maneuvering in continuous and uncertain environments. By "rational", we mean (1) efficient path planning to eliminate first-move lags; (2) collision-free and smooth for agents with kinematic constraints satisfied. SG-RL works in a two-level manner. At the first level, SG-RL uses a geometric path-planning method, i.e., Simple Subgoal Graphs (SSG), to efficiently find optimal abstract paths, also called subgoal sequences. At the second level, SG-RL uses an RL method, i.e., Least-Squares Policy Iteration (LSPI), to learn near-optimal motion-planning policies which can generate kinematically feasible and collision-free trajectories between adjacent subgoals. The first advantage of the proposed method is that SSG can solve the limitations of sparse reward and local minima trap for RL agents; thus, LSPI can be used to generate paths in complex environments. The second advantage is that, when the environment changes slightly (i.e., unexpected obstacles appearing), SG-RL does not need to reconstruct subgoal graphs and replan subgoal sequences using SSG, since LSPI can deal with uncertainties by exploiting its generalization ability to handle changes in environments. Simulation experiments in representative scenarios demonstrate that, compared with existing methods, SG-RL can work well on large-scale maps with relatively low action-switching frequencies and shorter path lengths, and SG-RL can deal with small changes in environments. We further demonstrate that the design of reward functions and the types of training environments are important factors for learning feasible policies.Comment: 20 page

Exploring the Free Energy Landscape: From Dynamics to Networks and Back

The knowledge of the Free Energy Landscape topology is the essential key to understand many biochemical processes. The determination of the conformers of a protein and their basins of attraction takes a central role for studying molecular isomerization reactions. In this work, we present a novel framework to unveil the features of a Free Energy Landscape answering questions such as how many meta-stable conformers are, how the hierarchical relationship among them is, or what the structure and kinetics of the transition paths are. Exploring the landscape by molecular dynamics simulations, the microscopic data of the trajectory are encoded into a Conformational Markov Network. The structure of this graph reveals the regions of the conformational space corresponding to the basins of attraction. In addition, handling the Conformational Markov Network, relevant kinetic magnitudes as dwell times or rate constants, and the hierarchical relationship among basins, complete the global picture of the landscape. We show the power of the analysis studying a toy model of a funnel-like potential and computing efficiently the conformers of a short peptide, the dialanine, paving the way to a systematic study of the Free Energy Landscape in large peptides.Comment: PLoS Computational Biology (in press

Variational Monte Carlo with the Multi-Scale Entanglement Renormalization Ansatz

Monte Carlo sampling techniques have been proposed as a strategy to reduce the computational cost of contractions in tensor network approaches to solving many-body systems. Here we put forward a variational Monte Carlo approach for the multi-scale entanglement renormalization ansatz (MERA), which is a unitary tensor network. Two major adjustments are required compared to previous proposals with non-unitary tensor networks. First, instead of sampling over configurations of the original lattice, made of L sites, we sample over configurations of an effective lattice, which is made of just log(L) sites. Second, the optimization of unitary tensors must account for their unitary character while being robust to statistical noise, which we accomplish with a modified steepest descent method within the set of unitary tensors. We demonstrate the performance of the variational Monte Carlo MERA approach in the relatively simple context of a finite quantum spin chain at criticality, and discuss future, more challenging applications, including two dimensional systems.Comment: 11 pages, 12 figures, a variety of minor clarifications and correction

Two neural network algorithms for designing optimal terminal controllers with open final time

Multilayer neural networks, trained by the backpropagation through time algorithm (BPTT), have been used successfully as state-feedback controllers for nonlinear terminal control problems. Current BPTT techniques, however, are not able to deal systematically with open final-time situations such as minimum-time problems. Two approaches which extend BPTT to open final-time problems are presented. In the first, a neural network learns a mapping from initial-state to time-to-go. In the second, the optimal number of steps for each trial run is found using a line-search. Both methods are derived using Lagrange multiplier techniques. This theoretical framework is used to demonstrate that the derived algorithms are direct extensions of forward/backward sweep methods used in N-stage optimal control. The two algorithms are tested on a Zermelo problem and the resulting trajectories compare favorably to optimal control results