Exploration of Reaction Pathways and Chemical Transformation Networks

For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly. These approaches differ in their application range, the level of completeness of the exploration, as well as the amount of heuristics and human intervention required. Here, we describe and compare the different approaches based on these criteria. Future directions leveraging the strengths of chemical heuristics, human interaction, and physical rigor are discussed.Comment: 48 pages, 4 figure

Robot Impedance Control and Passivity Analysis with Inner Torque and Velocity Feedback Loops

Impedance control is a well-established technique to control interaction forces in robotics. However, real implementations of impedance control with an inner loop may suffer from several limitations. Although common practice in designing nested control systems is to maximize the bandwidth of the inner loop to improve tracking performance, it may not be the most suitable approach when a certain range of impedance parameters has to be rendered. In particular, it turns out that the viable range of stable stiffness and damping values can be strongly affected by the bandwidth of the inner control loops (e.g. a torque loop) as well as by the filtering and sampling frequency. This paper provides an extensive analysis on how these aspects influence the stability region of impedance parameters as well as the passivity of the system. This will be supported by both simulations and experimental data. Moreover, a methodology for designing joint impedance controllers based on an inner torque loop and a positive velocity feedback loop will be presented. The goal of the velocity feedback is to increase (given the constraints to preserve stability) the bandwidth of the torque loop without the need of a complex controller.Comment: 14 pages in Control Theory and Technology (2016

Prevalence of haptic feedback in robot-mediated surgery : a systematic review of literature

© 2017 Springer-Verlag. This is a post-peer-review, pre-copyedit version of an article published in Journal of Robotic Surgery. The final authenticated version is available online at: https://doi.org/10.1007/s11701-017-0763-4With the successful uptake and inclusion of robotic systems in minimally invasive surgery and with the increasing application of robotic surgery (RS) in numerous surgical specialities worldwide, there is now a need to develop and enhance the technology further. One such improvement is the implementation and amalgamation of haptic feedback technology into RS which will permit the operating surgeon on the console to receive haptic information on the type of tissue being operated on. The main advantage of using this is to allow the operating surgeon to feel and control the amount of force applied to different tissues during surgery thus minimising the risk of tissue damage due to both the direct and indirect effects of excessive tissue force or tension being applied during RS. We performed a two-rater systematic review to identify the latest developments and potential avenues of improving technology in the application and implementation of haptic feedback technology to the operating surgeon on the console during RS. This review provides a summary of technological enhancements in RS, considering different stages of work, from proof of concept to cadaver tissue testing, surgery in animals, and finally real implementation in surgical practice. We identify that at the time of this review, while there is a unanimous agreement regarding need for haptic and tactile feedback, there are no solutions or products available that address this need. There is a scope and need for new developments in haptic augmentation for robot-mediated surgery with the aim of improving patient care and robotic surgical technology further.Peer reviewe

Design and implementation of haptic interactions

This thesis addresses current haptic display technology where the user interacts with a virtual environment by means of specialized interface devices. The user manipulates computer generated virtual objects and is able to feel the sense of touch through haptic feedback. The objective of this work is to design high performance haptic interactions by developing multi-purpose virtual tools and new control schemes to implement a PUMA 560 robotic manipulator as the haptic interface device. The interactions are modeled by coupling the motions of the virtual tool with those of the PUMA 560 robotic manipulator;The work presented in this dissertation uses both kinematic and dynamic based virtual manipulators as virtual simulators to address problems associated in both free and constrained motions. Both implementations are general enough to allow researchers with any six degree-of-freedom robot to apply the approaches and continue in this area of research. The results are expected to improve on the current haptic display technology by a new type of optimal position controller and better algorithms to handle both holonomic and nonholonomic constraints;Kane\u27s method is introduced to model dynamics of multibody systems. Multibody dynamics of a virtual simulator, a dumbbell, is developed and the advantages of the Kane\u27s method in handling the non-holonomic constraints are presented. The resulting model is used to develop an approach to dynamic simulation for use in interacting haptic display, including switching constraints. Experimental data is collected to show various contact configurations;A two-degree of freedom virtual manipulator is modeled to feel the surface of a taurus shape. An optimal position controller is designed to achieve kinematic coupling between the virtual manipulator and the haptic display device to impose motion constraints and the virtual interactions. Stability of the haptic interface is studied and proved using Lyapunov\u27s direct method. Experimental data in various positions of the robotic manipulator is obtained to justify theoretical results. A shift mechanism is then implemented on the taurus shape, thus the motions of the robotic manipulator is further constrained. The difficulties in handling the motion constraints are discussed and an alternative approach is presented

Learning Task Constraints from Demonstration for Hybrid Force/Position Control

We present a novel method for learning hybrid force/position control from demonstration. We learn a dynamic constraint frame aligned to the direction of desired force using Cartesian Dynamic Movement Primitives. In contrast to approaches that utilize a fixed constraint frame, our approach easily accommodates tasks with rapidly changing task constraints over time. We activate only one degree of freedom for force control at any given time, ensuring motion is always possible orthogonal to the direction of desired force. Since we utilize demonstrated forces to learn the constraint frame, we are able to compensate for forces not detected by methods that learn only from the demonstrated kinematic motion, such as frictional forces between the end-effector and the contact surface. We additionally propose novel extensions to the Dynamic Movement Primitive (DMP) framework that encourage robust transition from free-space motion to in-contact motion in spite of environment uncertainty. We incorporate force feedback and a dynamically shifting goal to reduce forces applied to the environment and retain stable contact while enabling force control. Our methods exhibit low impact forces on contact and low steady-state tracking error.Comment: Under revie

A haptic-enabled multimodal interface for the planning of hip arthroplasty

Multimodal environments help fuse a diverse range of sensory modalities, which is particularly important when integrating the complex data involved in surgical preoperative planning. The authors apply a multimodal interface for preoperative planning of hip arthroplasty with a user interface that integrates immersive stereo displays and haptic modalities. This article overviews this multimodal application framework and discusses the benefits of incorporating the haptic modality in this area

Learning to Represent Haptic Feedback for Partially-Observable Tasks

The sense of touch, being the earliest sensory system to develop in a human body [1], plays a critical part of our daily interaction with the environment. In order to successfully complete a task, many manipulation interactions require incorporating haptic feedback. However, manually designing a feedback mechanism can be extremely challenging. In this work, we consider manipulation tasks that need to incorporate tactile sensor feedback in order to modify a provided nominal plan. To incorporate partial observation, we present a new framework that models the task as a partially observable Markov decision process (POMDP) and learns an appropriate representation of haptic feedback which can serve as the state for a POMDP model. The model, that is parametrized by deep recurrent neural networks, utilizes variational Bayes methods to optimize the approximate posterior. Finally, we build on deep Q-learning to be able to select the optimal action in each state without access to a simulator. We test our model on a PR2 robot for multiple tasks of turning a knob until it clicks.Comment: IEEE International Conference on Robotics and Automation (ICRA), 201