This webinar continues our look at our pathfinder activities in the current phase. The subject of this webinar is pathfinder 5 which focuses on transforming data to knowledge through the construction of workflows. In particular this looks machine learning for interatomic potentials (MLIP). The recording of this webinar is now available on YoutubeThis webinar will be presented by Alin Elena and Federica Zanca from Science and Technology Facilities Council Daresbury Laboratory. Abstract  AI is ubiquitous in all walks of life and research. In the last 5 years active research in the field of understanding how atoms and molecules interact using AI has revolutionised the field. The outcome of these efforts, machine learning interatomic potentials, MLIP, has produced the breakthrough that recommends them as the next paradigm change in atomistic molecular simulations, with applications ranging from battery design to catalytic chemical reaction modelling for hydrogen storage or CO2 capture. All these advances need expensive calculations to be produced and used for training machine learning models. In addition, the models resulting from these models are non-trivial in terms of storage and distribution compared with previous generation interatomic potentials which tended to be analytical. Current models use millions of structures for training, and this […]

This webinar continues our look at our pathfinder activities in the current phase. The subject of this webinar is extraction of knowledge from lab books, which is being undertaken as part of our Pathfinder 2 & 3 activities in conjunction with spin out company Data Revival. This webinar will be presented by Samuel Munday from Data Revival. The recording of this webinar is now available on YoutubeMaking the intangible tangible: The journey from lab notebook to digital insight The University of Southampton's chemistry department has accumulated a wealth of chemical knowledge over the years, some of which has been captured in over 2000 lab books. The vast majority of these have been sat gathering dust in a cupboard for a long time, unable to be destroyed due to both the value of knowledge they hold and their importance for Health and Safety reporting. However, this knowledge is intangible and difficult to access, offering no value to the department whilst taking up space and presenting a fire risk. We present our work on turning this unstructured resource into a structured accessible database that holds FAIR data open to analytics and intelligent search. Our system utilises AI-driven natural language processing techniques, as […]

This webinar continues our look at our pathfinder activities in the current phase. The subject of this webinar is experimental data capture in catalysis research. This is the focus of Pathfinder 1 which is led by Abraham Nieva de la Hidalga. The recording of this webinar is now available on Youtube. Experimental Data Capture: producing publish ready data from processing and analysis processes, example with XAS data processing. Abstract: In this seminar we will demonstrate two techniques for processing and analysing data that generate the required metadata to create FAIR digital objects. These objects can then be published as supporting information for the results obtained. This approach requires minimum intervention from the researcher performing the processing and analysis tasks. Consequently, these methods are ideal for improving the practices of publishing data, facilitate reproducibility of results, and support greater reuse of published data. The two proposed techniques are based on the use of the X-Ray Larch Python Library. The first technique uses Jupyter notebooks and MLProvLab. This approach is suitable for small scale spectra analysis, this is processing and analysis of a small number of XAS readings being studied. The second technique leverages Galaxy tools and workflows. This approach is suitable […]

In the first webinar of the series (a recording of this now available on the PSDI YouTube page) we took a look at PSDI as a whole. In this second webinar we focus down into work package 4 of the current phase, which contains our 5 pathfinders, in this webinar we looked at the work in Pathfinder 2: Process Recording, which is led by Dr Samantha Kanza. The recording of this webinar is now available on Youtube. Abstract: Process recording is fundamental to ensuring the preservation of the scientific record and enabling reproducibility. The Electronic Lab Notebook (ELN) was originally created to serve as a direct replacement for the paper lab notebook, to ensure the digital capture and retention of the scientific record. What seemed like an obvious simple software-based solution has been anything but, and there are now over 80 active ELNs on the market and a wide range of different approaches have been taken to digitizing scientific research across academia and industry. This talk will discuss the shift in software offerings and attitudes to process recording software and report on the results of a recent survey on ELN and Notebook Usage in our physical sciences community. We will also […]

Welcome to the Physical Sciences Data Infrastructure (PSDI) webinar series. In the first of the new series a broad introduction to PSDI will be provided. This will include the aims of the project, the team and an overview of the work packages.