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

Identification of Haptic Based Guiding Using Hard Reins

This paper presents identifications of human-human interaction in which one person with limited auditory and visual perception of the environment (a follower) is guided by an agent with full perceptual capabilities (a guider) via a hard rein along a given path. We investigate several identifications of the interaction between the guider and the follower such as computational models that map states of the follower to actions of the guider and the computational basis of the guider to modulate the force on the rein in response to the trust level of the follower. Based on experimental identification systems on human demonstrations show that the guider and the follower experience learning for an optimal stable state-dependent novel 3rd and 2nd order auto-regressive predictive and reactive control policies respectively. By modeling the follower's dynamics using a time varying virtual damped inertial system, we found that the coefficient of virtual damping is most appropriate to explain the trust level of the follower at any given time. Moreover, we present the stability of the extracted guiding policy when it was implemented on a planar 1-DoF robotic arm. Our findings provide a theoretical basis to design advanced human-robot interaction algorithms applicable to a variety of situations where a human requires the assistance of a robot to perceive the environment

Interactive Chemical Reactivity Exploration

Elucidating chemical reactivity in complex molecular assemblies of a few hundred atoms is, despite the remarkable progress in quantum chemistry, still a major challenge. Black-box search methods to find intermediates and transition-state structures might fail in such situations because of the high-dimensionality of the potential energy surface. Here, we propose the concept of interactive chemical reactivity exploration to effectively introduce the chemist's intuition into the search process. We employ a haptic pointer device with force-feedback to allow the operator the direct manipulation of structures in three dimensions along with simultaneous perception of the quantum mechanical response upon structure modification as forces. We elaborate on the details of how such an interactive exploration should proceed and which technical difficulties need to be overcome. All reactivity-exploration concepts developed for this purpose have been implemented in the Samson programming environment.Comment: 36 pages, 14 figure

Advances in Human-Robot Handshaking

The use of social, anthropomorphic robots to support humans in various industries has been on the rise. During Human-Robot Interaction (HRI), physically interactive non-verbal behaviour is key for more natural interactions. Handshaking is one such natural interaction used commonly in many social contexts. It is one of the first non-verbal interactions which takes place and should, therefore, be part of the repertoire of a social robot. In this paper, we explore the existing state of Human-Robot Handshaking and discuss possible ways forward for such physically interactive behaviours.Comment: Accepted at The 12th International Conference on Social Robotics (ICSR 2020) 12 Pages, 1 Figur

Virtual Reality Games for Motor Rehabilitation

This paper presents a fuzzy logic based method to track user satisfaction without the need for devices to monitor users physiological conditions. User satisfaction is the key to any product’s acceptance; computer applications and video games provide a unique opportunity to provide a tailored environment for each user to better suit their needs. We have implemented a non-adaptive fuzzy logic model of emotion, based on the emotional component of the Fuzzy Logic Adaptive Model of Emotion (FLAME) proposed by El-Nasr, to estimate player emotion in UnrealTournament 2004. In this paper we describe the implementation of this system and present the results of one of several play tests. Our research contradicts the current literature that suggests physiological measurements are needed. We show that it is possible to use a software only method to estimate user emotion

Interplayable surface: an exploration on augmented GUI that co-exists with physical environments

The main goal of this experiment-driven thesis is to envision and design an interactive GUI1(graphic user interface) that coexists with physical surfaces. Based on an understanding of user behavioral patterns for getting access to information in these types of situations, experimentations and prototypes are implemented and tested with participants. In particular, to observe the user behavioral pattern for augmented GUI within certain environments and circumstances, this thesis presents several types of participatory experimentations with physical GUIs. The experiment participants were encouraged to participate in re-creates and reorganizes physical GUI, relating to their own situational specificity or informational tendencies they have. Based on extracted insights from research and experiments, in the last phase, I propose two thesis models about how interactive GUI applies to a physical environment: simulation mock-ups for user scenarios of augmented GUI and interactive GUI surface combined with projection mapping. Related to people’s behavioral patterns on augmented GUI, the thesis models will show several types of information structures and interactions. Also, in framing the overall data structure and wireframe for the thesis product model, informative affordance corresponding with users’ situational specificity2 is considered as a crucial direction point, actualized on an artifact in a perceptible way. Through experimentally prototyping a thesis model, consequently, I would like to expand the speculative usability interactive GUI will feature in the near future