WavePacket: A Matlab package for numerical quantum dynamics. III: Quantum-classical simulations and surface hopping trajectories

WavePacket is an open-source program package for numerical simulations in quantum dynamics. Building on the previous Part I [Comp. Phys. Comm. 213, 223-234 (2017)] and Part II [Comp. Phys. Comm. 228, 229-244 (2018)] which dealt with quantum dynamics of closed and open systems, respectively, the present Part III adds fully classical and mixed quantum-classical propagations to WavePacket. In those simulations classical phase-space densities are sampled by trajectories which follow (diabatic or adiabatic) potential energy surfaces. In the vicinity of (genuine or avoided) intersections of those surfaces trajectories may switch between surfaces. To model these transitions, two classes of stochastic algorithms have been implemented: (1) J. C. Tully's fewest switches surface hopping and (2) Landau-Zener based single switch surface hopping. The latter one offers the advantage of being based on adiabatic energy gaps only, thus not requiring non-adiabatic coupling information any more. The present work describes the MATLAB version of WavePacket 6.0.2 which is essentially an object-oriented rewrite of previous versions, allowing to perform fully classical, quantum-classical and quantum-mechanical simulations on an equal footing, i.e., for the same physical system described by the same WavePacket input. The software package is hosted and further developed at the Sourceforge platform, where also extensive Wiki-documentation as well as numerous worked-out demonstration examples with animated graphics are available

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

Robot introspection through learned hidden Markov models

In this paper we describe a machine learning approach for acquiring a model of a robot behaviour from raw sensor data. We are interested in automating the acquisition of behavioural models to provide a robot with an introspective capability. We assume that the behaviour of a robot in achieving a task can be modelled as a finite stochastic state transition system. Beginning with data recorded by a robot in the execution of a task, we use unsupervised learning techniques to estimate a hidden Markov model (HMM) that can be used both for predicting and explaining the behaviour of the robot in subsequent executions of the task. We demonstrate that it is feasible to automate the entire process of learning a high quality HMM from the data recorded by the robot during execution of its task.The learned HMM can be used both for monitoring and controlling the behaviour of the robot. The ultimate purpose of our work is to learn models for the full set of tasks associated with a given problem domain, and to integrate these models with a generative task planner. We want to show that these models can be used successfully in controlling the execution of a plan. However, this paper does not develop the planning and control aspects of our work, focussing instead on the learning methodology and the evaluation of a learned model. The essential property of the models we seek to construct is that the most probable trajectory through a model, given the observations made by the robot, accurately diagnoses, or explains, the behaviour that the robot actually performed when making these observations. In the work reported here we consider a navigation task. We explain the learning process, the experimental setup and the structure of the resulting learned behavioural models. We then evaluate the extent to which explanations proposed by the learned models accord with a human observer's interpretation of the behaviour exhibited by the robot in its execution of the task

CT-Mapper: Mapping Sparse Multimodal Cellular Trajectories using a Multilayer Transportation Network

Mobile phone data have recently become an attractive source of information about mobility behavior. Since cell phone data can be captured in a passive way for a large user population, they can be harnessed to collect well-sampled mobility information. In this paper, we propose CT-Mapper, an unsupervised algorithm that enables the mapping of mobile phone traces over a multimodal transport network. One of the main strengths of CT-Mapper is its capability to map noisy sparse cellular multimodal trajectories over a multilayer transportation network where the layers have different physical properties and not only to map trajectories associated with a single layer. Such a network is modeled by a large multilayer graph in which the nodes correspond to metro/train stations or road intersections and edges correspond to connections between them. The mapping problem is modeled by an unsupervised HMM where the observations correspond to sparse user mobile trajectories and the hidden states to the multilayer graph nodes. The HMM is unsupervised as the transition and emission probabilities are inferred using respectively the physical transportation properties and the information on the spatial coverage of antenna base stations. To evaluate CT-Mapper we collected cellular traces with their corresponding GPS trajectories for a group of volunteer users in Paris and vicinity (France). We show that CT-Mapper is able to accurately retrieve the real cell phone user paths despite the sparsity of the observed trace trajectories. Furthermore our transition probability model is up to 20% more accurate than other naive models.Comment: Under revision in Computer Communication Journa

On the Inability of Markov Models to Capture Criticality in Human Mobility

We examine the non-Markovian nature of human mobility by exposing the inability of Markov models to capture criticality in human mobility. In particular, the assumed Markovian nature of mobility was used to establish a theoretical upper bound on the predictability of human mobility (expressed as a minimum error probability limit), based on temporally correlated entropy. Since its inception, this bound has been widely used and empirically validated using Markov chains. We show that recurrent-neural architectures can achieve significantly higher predictability, surpassing this widely used upper bound. In order to explain this anomaly, we shed light on several underlying assumptions in previous research works that has resulted in this bias. By evaluating the mobility predictability on real-world datasets, we show that human mobility exhibits scale-invariant long-range correlations, bearing similarity to a power-law decay. This is in contrast to the initial assumption that human mobility follows an exponential decay. This assumption of exponential decay coupled with Lempel-Ziv compression in computing Fano's inequality has led to an inaccurate estimation of the predictability upper bound. We show that this approach inflates the entropy, consequently lowering the upper bound on human mobility predictability. We finally highlight that this approach tends to overlook long-range correlations in human mobility. This explains why recurrent-neural architectures that are designed to handle long-range structural correlations surpass the previously computed upper bound on mobility predictability