Formulation 4.1: Putting Digital into Formulation 
Oral Abstracts
Digital in (CPI) Formulation, Dr Mark Taylor, Centre for Process Integration 
The word “digital” covers a great number of technologies. The word “formulation” covers a great number of industries and market areas. How then can one innovation organisation hope to apply Digital to Formulation effectively? This talk explores CPI’s Digital Strategy and how we are applying it to the world of formulation, giving examples from modelling & simulation, automation, informatics and process modelling.


Making High Performance Computing Essential to the Formulation Industry, Dr Breanndán Ó Conchúir, IBM Research 
In civil and mechanical engineering, the design process is done almost entirely by computer. A long-held goal in formulated product design is to shift from an ad hoc labour-intensive and expensive process towards a more robust and adaptive computer aided formulation paradigm. In collaboration, IBM Research in the UK, the Hartree Centre, and industry partners, driven by interactions with our partners’ wet-lab scientists are developing in-silico counterparts to the laboratory experiments they commonly perform as part of their R&D activity.
In this talk, I will present our strategy which is based on three distinct pillars. The first is about quickly and automatically producing predictive computational models for industrial systems. The second focuses on harnessing the latest IBM POWER(TM)-based High Performance Computing (HPC) systems and cognitive optimisation methodologies to accelerate these simulations. The final pillar centres on the production of easy-to-use computational appliances or tools, in the form of iPad apps, as a consumable service.
The goals of this work is enhanced de novo formulation design, shorter time to market, adaptive response to supply chain variability, and encouraging the adoption of formulation for sustainability. The ability to formulate virtually allows for acceleration of R&D processes, smoother development of new products, especially for high value manufacturing markets where growth arise from high R&D intensive efforts.
This work was supported by the STFC Hartree Centre’s Innovation Return on Research programme, funded by the Department for Business, Energy & Industrial Strategy.


Formulator Superpowers, Dr Maria Jimenez-Solomon and Ellen Piercy, Unilever

The world is changing rapidly and the need for fast innovation to deliver products to market is more critical than ever. Formulations must be developed quickly in an increasingly complex materials landscape: we need to give formulators superpowers to meet the challenge! This talk shows you a few of the ways that Unilever is giving their formulators the powers to innovate boldly for people and the planet.


RSC Digital Futures report, Dr Wendy Niu, RSC

Digital technologies – from computational chemistry and multiscale modelling to machine learning and robotics – will play an increasingly important role in enabling and accelerating science R&D. This talk will summarise the key findings of the RSC’s recent Digital Futures report, which explores the long-term promise of digital technologies in scientific discovery and application. The report contains expert insights from a variety of scientific fields and sectors, including examples of how digital technologies can augment the work of scientists, and opportunities to nurture and push forward the interfaces between the chemical and digital sciences.


Mixtures: informatics for formulations and consumer products, Dr Alex Clark, Collaborative Drug Discovery (Canada) & Leah Rae McEwan, Cornell University/IUPAC

We will describe a new standard for capturing the composition of mixtures in a machine readable hierarchical form. The existence of such datastructures alongside an ecosystem of data and tools allows the substances of consumer products, drug formulations, benchtop chemistry and many other industries to be used for informatics studies. This is analogous to the way that cheminformatics and bioinformatics have had a major impact on the pharmaceutical industry, allowing the leveraging of large databases for exploratory research. We will show some examples of how such tools can make a difference to formulations R&D.


Modelling Mixtures @IFF: Using computers to build better formulations, Dr Shyam Vyas, International Flavors and Fragrances

The presentation provides a short overview of the Data and Analytics team at IFF and how we have used computational approaches to study mixtures.  In particular, we provide an example of how the COSMO-RS methodology was used to predict mixture flashpoints, and how the method was made accessible to non-experts via a web port.


Connected Everything Network+ and digital technologies for intelligent process monitoring, Debra Fearnshaw and Dr Nicholas Watson, University of Nottingham

Dr Nik Watson and Debra Fearnshaw will introduce the Connected Everything Network+ and describe recent developments in digital technologies for intelligent process monitoring.

Dr Breanndán Ó Conchúir, IBM Research 
Breanndan obtained his PhD in Theoretical Physics at the University of Cambridge in 2015. His dissertation focused on applying modern statistical mechanics to describe transport, mechanical response and thermal properties in various soft matter systems relevant for new sustainable technologies. Next, he worked as an industrial postdoctoral researcher at the University of Erlangen-Nuremberg for two years. Funded by Bayer A.G., Breanndan managed two industrial projects modelling the aggregation of biomolecules in shear flows as well as the ageing of weakly bound colloidal gels. Breanndan took up the position of Research Staff Member at IBM Research in 2017, where he leads research programmes in the areas of formulation rheology, surface science and carbon capture. His expertise lies in harnessing the latest state-of-the-art High Performance Computing (HPC) hardware to guide industrial chemical research and development activity with data-driven cloud-native in-silico counterparts to laboratory experiments performed by wet-lab scientists.
Ellen Piercy, Unilever
Ellen is a highly experienced design engineer, innovator and product developer. Trained as an industrial design engineer at Brunel University, she has a track record of delivering high value, complex and dynamic projects from the earliest idea generation to delivery to market. Ellen’s passion is producing new products that are robust and deliver a clear user need: she has worked at all levels of product development from reliability testing of electric motors, to developing technology partnership strategies against future consumer needs and producing carbon footprint analysis. Ellen currently works as an Automation Lead Engineer at Unilever building laboratory automation. Ellen is a member of the Institute of Engineering Technology and is a Reliability Engineering Greenbelt. Her purpose: “Explore better futures, share it with the world around me and leave only a positive trail”.


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