Multiple Staggered Mesh Ewald: Boosting the Accuracy of the Smooth Particle Mesh Ewald Method

The smooth particle mesh Ewald (SPME) method is the standard method for computing the electrostatic interactions in the molecular simulations. In this work, the multiple staggered mesh Ewald (MSME) method is proposed to boost the accuracy of the SPME method. Unlike the SPME that achieves higher accuracy by refining the mesh, the MSME improves the accuracy by averaging the standard SPME forces computed on, e.g. $M$, staggered meshes. We prove, from theoretical perspective, that the MSME is as accurate as the SPME, but uses $M^2$ times less mesh points in a certain parameter range. In the complementary parameter range, the MSME is as accurate as the SPME with twice of the interpolation order. The theoretical conclusions are numerically validated both by a uniform and uncorrelated charge system, and by a three-point-charge water system that is widely used as solvent for the bio-macromolecules

Actor-Critic Reinforcement Learning for Control with Stability Guarantee

Reinforcement Learning (RL) and its integration with deep learning have achieved impressive performance in various robotic control tasks, ranging from motion planning and navigation to end-to-end visual manipulation. However, stability is not guaranteed in model-free RL by solely using data. From a control-theoretic perspective, stability is the most important property for any control system, since it is closely related to safety, robustness, and reliability of robotic systems. In this paper, we propose an actor-critic RL framework for control which can guarantee closed-loop stability by employing the classic Lyapunov's method in control theory. First of all, a data-based stability theorem is proposed for stochastic nonlinear systems modeled by Markov decision process. Then we show that the stability condition could be exploited as the critic in the actor-critic RL to learn a controller/policy. At last, the effectiveness of our approach is evaluated on several well-known 3-dimensional robot control tasks and a synthetic biology gene network tracking task in three different popular physics simulation platforms. As an empirical evaluation on the advantage of stability, we show that the learned policies can enable the systems to recover to the equilibrium or way-points when interfered by uncertainties such as system parametric variations and external disturbances to a certain extent.Comment: IEEE RA-L + IROS 202

Unsupervised Generative Modeling Using Matrix Product States

Generative modeling, which learns joint probability distribution from data and generates samples according to it, is an important task in machine learning and artificial intelligence. Inspired by probabilistic interpretation of quantum physics, we propose a generative model using matrix product states, which is a tensor network originally proposed for describing (particularly one-dimensional) entangled quantum states. Our model enjoys efficient learning analogous to the density matrix renormalization group method, which allows dynamically adjusting dimensions of the tensors and offers an efficient direct sampling approach for generative tasks. We apply our method to generative modeling of several standard datasets including the Bars and Stripes, random binary patterns and the MNIST handwritten digits to illustrate the abilities, features and drawbacks of our model over popular generative models such as Hopfield model, Boltzmann machines and generative adversarial networks. Our work sheds light on many interesting directions of future exploration on the development of quantum-inspired algorithms for unsupervised machine learning, which are promisingly possible to be realized on quantum devices.Comment: 11 pages, 12 figures (not including the TNs) GitHub Page: https://congzlwag.github.io/UnsupGenModbyMPS