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

The Grammar of Interactive Explanatory Model Analysis

The growing need for in-depth analysis of predictive models leads to a series of new methods for explaining their local and global properties. Which of these methods is the best? It turns out that this is an ill-posed question. One cannot sufficiently explain a black-box machine learning model using a single method that gives only one perspective. Isolated explanations are prone to misunderstanding, which inevitably leads to wrong or simplistic reasoning. This problem is known as the Rashomon effect and refers to diverse, even contradictory interpretations of the same phenomenon. Surprisingly, the majority of methods developed for explainable machine learning focus on a single aspect of the model behavior. In contrast, we showcase the problem of explainability as an interactive and sequential analysis of a model. This paper presents how different Explanatory Model Analysis (EMA) methods complement each other and why it is essential to juxtapose them together. The introduced process of Interactive EMA (IEMA) derives from the algorithmic side of explainable machine learning and aims to embrace ideas developed in cognitive sciences. We formalize the grammar of IEMA to describe potential human-model dialogues. IEMA is implemented in the human-centered framework that adopts interactivity, customizability and automation as its main traits. Combined, these methods enhance the responsible approach to predictive modeling.Comment: 17 pages, 10 figures, 3 table

Structuring visual exploratory analysis of skill demand

The analysis of increasingly large and diverse data for meaningful interpretation and question answering is handicapped by human cognitive limitations. Consequently, semi-automatic abstraction of complex data within structured information spaces becomes increasingly important, if its knowledge content is to support intuitive, exploratory discovery. Exploration of skill demand is an area where regularly updated, multi-dimensional data may be exploited to assess capability within the workforce to manage the demands of the modern, technology- and data-driven economy. The knowledge derived may be employed by skilled practitioners in defining career pathways, to identify where, when and how to update their skillsets in line with advancing technology and changing work demands. This same knowledge may also be used to identify the combination of skills essential in recruiting for new roles. To address the challenges inherent in exploring the complex, heterogeneous, dynamic data that feeds into such applications, we investigate the use of an ontology to guide structuring of the information space, to allow individuals and institutions to interactively explore and interpret the dynamic skill demand landscape for their specific needs. As a test case we consider the relatively new and highly dynamic field of Data Science, where insightful, exploratory data analysis and knowledge discovery are critical. We employ context-driven and task-centred scenarios to explore our research questions and guide iterative design, development and formative evaluation of our ontology-driven, visual exploratory discovery and analysis approach, to measure where it adds value to users’ analytical activity. Our findings reinforce the potential in our approach, and point us to future paths to build on

Technology assessment of advanced automation for space missions

Six general classes of technology requirements derived during the mission definition phase of the study were identified as having maximum importance and urgency, including autonomous world model based information systems, learning and hypothesis formation, natural language and other man-machine communication, space manufacturing, teleoperators and robot systems, and computer science and technology

Molecular propensity as a driver for explorative reactivity studies

Quantum chemical studies of reactivity involve calculations on a large number of molecular structures and comparison of their energies. Already the set-up of these calculations limits the scope of the results that one will obtain, because several system-specific variables such as the charge and spin need to be set prior to the calculation. For a reliable exploration of reaction mechanisms, a considerable number of calculations with varying global parameters must be taken into account, or important facts about the reactivity of the system under consideration can go undetected. For example, one could miss crossings of potential energy surfaces for different spin states or might not note that a molecule is prone to oxidation. Here, we introduce the concept of molecular propensity to account for the predisposition of a molecular system to react across different electronic states in certain nuclear configurations. Within our real-time quantum chemistry framework, we developed an algorithm that allows us to be alerted to such a propensity of a system under consideration.Comment: 10 pages, 7 figure

A voyage to Mars: A challenge to collaboration between man and machines

A speech addressing the design of man machine systems for exploration of space beyond Earth orbit from the human factors perspective is presented. Concerns relative to the design of automated and intelligent systems for the NASA Space Exploration Initiative (SEI) missions are largely based on experiences with integrating humans and comparable systems in aviation. The history, present status, and future prospect, of human factors in machine design are discussed in relation to a manned voyage to Mars. Three different cases for design philosophy are presented. The use of simulation is discussed. Recommendations for required research are given

Design Space Exploration in Cyber-Physical Systems

Cyber physical systems (CPS) integrate a variety of engineering areas such as control, mechanical and computer engineering in a holistic design effort. While interdependencies between the different disciplines are key attributes of CPS design science, little is known about the impact of design decisions of the cyber part on the overall system qualities. To investigate these interdependencies, this paper proposes a simulation-based Design Space Exploration (DSE) framework that considers detailed cyber system parameters such as cache size, bus width, and voltage levels in addition to physical and control parameters of the CPS. We propose an exploration algorithm that surfs the parameter configurations in the cyber physical sub-systems, in order to approximate the Pareto-optimal design points with regards to the trade-os among the design objectives, such as energy consumption and control stability. We apply the proposed framework to a network control system for an inverted-pendulum application. The presented holistic evaluation of the identified Pareto-points reveals the presence of non-trivial trade-os, which are imposed by the control, physical, and detailed cyber parameters. For instance the identified energy and control optimal design points comprise configurations with a wide range of CPU speeds, sample times and cache configuration following non-trivial zig-zag patterns. The proposed framework could identify and manage those trade-os and, as a result, is an imperative rst step to automate the search for superior CSP configurations