Bringing Quantum Algorithms to Automated Machine Learning: A Systematic Review of AutoML Frameworks Regarding Extensibility for QML Algorithms

This work describes the selection approach and analysis of existing AutoML frameworks regarding their capability of a) incorporating Quantum Machine Learning (QML) algorithms into this automated solving approach of the AutoML framing and b) solving a set of industrial use-cases with different ML problem types by benchmarking their most important characteristics. For that, available open-source tools are condensed into a market overview and suitable frameworks are systematically selected on a multi-phase, multi-criteria approach. This is done by considering software selection approaches, as well as in terms of the technical perspective of AutoML. The requirements for the framework selection are divided into hard and soft criteria regarding their software and ML attributes. Additionally, a classification of AutoML frameworks is made into high- and low-level types, inspired by the findings of. Finally, we select Ray and AutoGluon as the suitable low- and high-level frameworks respectively, as they fulfil all requirements sufficiently and received the best evaluation feedback during the use-case study. Based on those findings, we build an extended Automated Quantum Machine Learning (AutoQML) framework with QC-specific pipeline steps and decision characteristics for hardware and software constraints.Comment: Whitepape

OFraMP: a fragment-based tool to facilitate the parametrization of large molecules

An Online tool for Fragment-based Molecule Parametrization (OFraMP) is described. OFraMP is a web application for assigning atomic interaction parameters to large molecules by matching sub-fragments within the target molecule to equivalent sub-fragments within the Automated Topology Builder (ATB, atb.uq.edu.au) database. OFraMP identifies and compares alternative molecular fragments from the ATB database, which contains over 890,000 pre-parameterized molecules, using a novel hierarchical matching procedure. Atoms are considered within the context of an extended local environment (buffer region) with the degree of similarity between an atom in the target molecule and that in the proposed match controlled by varying the size of the buffer region. Adjacent matching atoms are combined into progressively larger matched sub-structures. The user then selects the most appropriate match. OFraMP also allows users to manually alter interaction parameters and automates the submission of missing substructures to the ATB in order to generate parameters for atoms in environments not represented in the existing database. The utility of OFraMP is illustrated using the anti-cancer agent paclitaxel and a dendrimer used in organic semiconductor devices. Graphical abstract: OFraMP applied to paclitaxel (ATB ID 35922).[Figure not available: see fulltext.

Exchange rate regimes and inflation and output in Sub-Saharan countries

The paper studies the role of real exchange rates and exchange rate policies in explaining differences in the economic performance in the CFA franc countries, with their fixed exchange rate regime, and another group of countries in Sub-Saharan Africa with more flexible arrangements. Policy-makers in inflation-prone countries are faced with a permanent dilemma: should policy priority be given to containing inflation or to maintaining competitiveness through currency depreciation. This policy conflict tends to be aggravated by the fact that in both country groups devaluations seem to have a positive impact on economic activity, throwing doubt on previous work on possible contractionary effects of devaluations. Even so, the question as to whether the pegging of an exchange rate is advantageous, when taking account of both output and inflation effects, remains open, as it partly depends on the supply shocks to which the countries are exposed.