7-8 November 2017, St John’s Innovation Centre, Cambridge
Materials Modelling has become an essential part of research, development, engineering and upscaling of advanced materials in a wide range of industry sectors. Its success is based on a number of breakthrough and by now well established models and software tools originating from different scientific and engineering communities. Examples are Density Functional Theory, Phase Field Models and of course continuum mechanics and fluid dynamics based model. The impact of utilising these approaches has been widely documented in case studies and impact assessments. For many industrial applications, a combination of methods must be applied hence requiring more and more integration and interoperability, both in terms of software but also scientific aspects of the workflows (i.e. how the outputs from one model connect to the physics quantities of another model). Data required for and produced by simulations need to be managed and stored with appropriate metadata in order to enable their re-use and data analytics. Integration of materials modelling into the R&D enterprise in the age of Industry 4.0 requires the whole field to step back and work together on interoperability solutions that go much beyond stringing together some workflows with syntactically based scripting. It calls for interoperability solutions that are based in semantic approaches with metadata backed up by an ontology framework.
Purpose and objective of the workshop
The purpose is to discuss recent developments in interoperability approaches in materials modelling, following on from discussions at the First EMMC International Workshop (Notes from that event will be available to workshop delegates). In particular, the workshop will focus on semantic interoperability based on a future European Materials Modelling Ontology (EMMO). Definitions of some of the terms in such an ontology are the subject of a CEN Workshop Agreement.
Communication standards between models and databases will also be discussed, including initial requirements for cataloguing simulations in data repositories, and general requirements for Translation and Training components with a view to integration into future Materials Modelling Marketplaces.
EMMC is seeking support of the wider materials modelling community for the development of a European Materials Modelling Ontology as a basis for interoperability and domain specific metadata.
Representatives from the academic and industrial materials modelling community covering different types of models and applications, database repository owners and project representatives. The workshop is limited to 50-60 experts.
7th November 2017
10:00 – 10:30 Arrival, Refreshments
10:30 -10:40 Introduction to the Workshop
Gerhard Goldbeck (Goldbeck Consulting Ltd) and Adham Hashibon (Fraunhofer IWM)
Session 1: Status and requirements for interoperability
10:40 -11:00 Data and modelling integration at Dow
Hein Koelman (Dow Chemical)
11:00- 11:20 Materials Modelling and Interoperability – Siemens PLM Vision
Stijn Donders (Siemens PLM)
11:20 – 11:40 Ontology requirements for software realisation
Wolfgang Wenzel (KIT and Nanomatch)
11:40 – 12:00 Augmenting measurements data with physico-chemical simulation for a non-road machine application
Amit Bhave (CMCL Innovations)
12:00 – 12:30 Interoperability approaches and implementations in current EU Projects
Borek Patzak (Czech Technical University; CompoSelector Project), Adham Hashibon (Fraunhofer IWM, FORCE Project), Jesper Friis (SINTEF, NanoSim Project)
12:30 – 13:30 Lunch
Session 2: Ontologies for interoperability
13:30 – 14:00 Introduction to the Industry Ontologies Foundry
Barry Smith (University of Buffalo)
14:00 – 14:45 Big Data Transforms Into Big Analysis: The Convergence of Formal Semantics & Data Science in Life Sciences
Eric Little (Osthus)
14:45 – 15:15 Ontologies and rule-based knowledge in Knowledge-Driven Optimization
Piotr Maciol (AGH University of Science and Technology, Krakow)
15:15 – 15:45 Break
15:45 – 16:15 European Materials Modelling Ontology (EMMO)
Emanuele Ghedini (University of Bologna), Adham Hashibon (Fraunhofer IWM), Jesper Friis (SINTEF), Gerhard Goldbeck (GCL), Georg Schmitz (ACCESS), Anne de Baas (EC DG RTD NMBP)
16:15 – 17:15 Interoperability Discussion and Action planning
Moderator: Gerhard Goldbeck
19:30 – 21:30 Dinner at Hilton Hotel Cambridge
8th November 2017
Session 3: Data and documentation
09:00 – 09:30 Materials Modelling Data and Documentation: terminology, classification and ontology towards Digital Single Market
Anne de Baas (EC DG RTD NMBP)
09:30 – 10:00 Simulation documentation with Materials Modelling data tables (MODA): portal demo
Adham Hashibon (Fraunhofer IWM)
10:00 – 10:30 NOMAD Metadata for all
Fawzi Mohamed (Fritz-Haber-Institut and NOMAD Project)
10:30 – 11:00 Coffee break
Session 4: Materials Modelling Marketplaces
11:00 – 11:30 Workflows and data integration, vision and sustainability
Nicola Marzari (EPFL)
11:30 – 12:00 On system thinking, knowledge synthesis and data-driven analytics
Katya Vladislavleva (DataStories Int.)
12:00 – 12:30 European Materials Modelling Marketplaces
Welchy Leite Cavalcanti (Fraunhofer IFAM, VIMMP Project), Adham Hashibon (Fraunhofer IWM, MarketPlace Project), Gerhard Goldbeck (GCL), Nicola Marzari (EPFL, MaterialsCloud), Sergio Lopez Lopez (SCM, Fortissimo Project)
12:30 – 13:30 Lunch
13:30 – 14:00 Connecting to infrastructure
Jörg Meyer (Steinbuch Centre for Computing, KIT)
14:00 – 14:30 Building a materials modeling marketplace: challenges for SME’s and research organisations
Didrik Pinte (Enthought)
14:30- 15:15 Panel on Materials Modelling Marketplaces including ontology, repository, workflow management, curation and sustainability
David Cebon (Granta Design), Eric Little, Katya Vladislavleva, Welchy Leite Cavalcanti, Nicola Marzari, Adham Hashibon;
Chair: Anne de Baas
15:15 – 16:00 Marketplaces Discussion and Action planning
Moderator: Adham Hashibon
16:00 – 16:15 Closing remarks
Gerhard Goldbeck, Adham Hashibon, Anne de Baas
Organisation and contact
The takeover of engineering and materials modelling software company MSC Software (“a global leader in helping product manufacturers to advance their engineering methods with simulation software and services”) by Hexagon AB (“a leading metrology and manufacturing solution specialist”) was announced in early February. It is an interesting development for a number of reasons. It is a move that looks very much aligned with realising the opportunities often associated with the terms Industry 4.0 and Smart Manufacturing. As the president and CEO of Hexagon, Ola Rollén, pronounced: “MSC represents a game-changer in our mission to deliver actionable manufacturing intelligence, taking us another step closer to realizing our smart connected factory vision in discrete manufacturing industries such as automotive and aerospace. We can now leverage the data our MI division is generating to improve design choices and processes upstream in the workflow.
It also clearly shows that modelling and simulation, from the part down to the material, has a big part to play in delivering on the promises of smart manufacturing. Finally, it looks lie European corporations in particular are ready to invest in this sector. The acquisition of MSC Software by Hexagon AB for $834 m follows that of the US company Accelrys (now Biovia) by the French Dassault Systemes for $750m and major acquisitions by Siemens PLM including that of CD-adapco for $970m and of Mentor Graphics $4.5b (“a leader in electronic design automation software”). It demonstrates Europe’s strength and vision for the “digital industrial enterprise” (Siemens), i.e. informatics, modelling and simulation spanning research, development and manufacturing across the discrete and processing industries.
We have published a report which was prepared thanks to support by Durham University. It provides an overview of the scientific software industry, with a particular emphasis on materials modelling and discussed the following topics:
- The structure of the software industry.
- Requirements for software development: in-house and through collaboration.
- Routes to market for scientific software, e.g. via software houses or direct licensing into specific industries.
- Commercialisation requirements: standards, IP ownership, licensing schemes.
- Warranty and liability issues.
Following the proposal by a group of European scientists involved in materials modelling CEN (the European Committee for Standardization) has announced a new workshop on the subject “Materials modelling terminology, classification and metadata”. It is based on many years of effort led by the European Commission and the European Materials Modelling Council (EMMC), as expressed in the Review of Materials Modelling (RoMM), which will be released in its sixth edition in January 2017. The aim is to agree on a terminology and classification of materials models and organise the description of materials modelling applications based on a system referred to as MODA (Materials Modelling Data). A common terminology in materials modelling should lead to simplified and much more efficient communication and lower the barrier to utilising materials modelling. The end result is the adoption of a CEN Workshop Agreement (CWA), a best practices document for further standardisation efforts and input for the development of a future certification scheme.
In recognition of the importance of materials modelling for industrial innovation and the strength of Europe, a new Horizon 2020 project has been funded to augment and further boost the actions of the European Materials Modelling Council (EMMC). The new European Materials Modelling Council Coordination and Support Action (EMMC-CSA) includes 15 partners and is coordinated by TU Wien.
Goldbeck Consulting is part of the EMMC management team and leads Work Package 2 on Interoperability and Integration of materials modelling.
For further information, see the EMMC-CSA Press Release.
Industry Case Studies: combining discrete and continuum modelling to address industrial R&D challenges
Materials modelling is used today by a range of industries to improve efficiency and achieve breakthroughs in the development of new and improved materials and processes. A set of four case studies has been developed by the European Materials Modelling Council which demonstrate how industrial R&D problems have been addressed by the integration of different types of materials models and what technical and technological benefits and business impacts were achieved as a result.
The case studies cover a diverse set of applications and industries, including chemical processing (Covestro), discovery of new functional materials (IMRA Europe), additive manufacturing of engine parts (MTU Aero Engines) and magnetic hard drive materials (Seagate):
- Identification of Solvents for Extractive Distillation
- Discovery of new thermoelectric materials
- Simulation of additive manufacturing of metallic components
- Integrated Recording Model for Heat Assisted Magnetic Recording (HAMR)
The case studies were compiled with the support of the EC Industrial Technologies Programme.
On Thursday, 10 March 2016, the European Materials Modelling community held a workshop to discuss metadata and interoperability in materials modelling. The following overview is based on an introduction provided by Adham Hashibon (Fraunhofer IWM).
The purpose of the meeting was to discuss a holistic view on materials modelling data, recognising the universal structure of all models ( Physics Equations (PE) and Material Relations (MR)). It was shown how all basic elements of materials modelling can be represented in a four chapter organisation, the so-called MODA. Such a universal structure will allow a more focused interpretation of modelling information.
The question addressed in the meeting was how to represent knowledge and not just a collection of raw data (numbers). The metadata extracted by means of these MODA are used to establish interoperability between different types of models and between models and data.
The interoperability is achieved by a fundamental open metadata schema that is based on the elements of material modelling. Starting from this fundamental scheme, means to achieve both syntactic and semantic interoperability were discussed and how these can be further extended to achieve a more global, cross domain level of interoperability. This metadata schema is capable of providing a channel to link different specific domain standards. The schema is not intended to replace existing specific standards, but is rather intended to harmoniously integrate with, and augment existing domain and implementation specific standards of data. The schema is therefore providing for new fundamental interoperability avenues.
The proposed modelling element structures and metadata schema are neutral to any implementation in specific computer programming languages or formal mark-up schemes and also not bound to any specific data file format. Nevertheless, specific examples of implementations of the specification of the schema in both simple language (MODA) and the more formal mark-up languages such as YAML and JSON were presented. Additionally, it was shown that widely endorsed HDF5 based file formats, with their associated simple hierarchical data model can implement the data schema rapidly and efficiently.
The underlying fundamental open schema is further supported by a basic syntactic layer that provides common universal basic attributes (CUBA) defining a set of internally constrained materials modelling vocabulary. The semantics used for the CUBA are further elaborated in the schema allowing machine interpretations so that translations to other domain specific syntaxes and standards are seamless. This is achieved by incorporating a semantic level augmenting the e-CUBA with a common universal data structure (e-CUDS) that provides a neutral representation of the computational metadata including elements from the user case description. In essence, the e-CUDS provide the open semantic based metadata schema and the e-CUBA provide a common language to bridge the nomenclature gap between specific domains and communities.
It was shown that the MODA together with the e-CUDS and e-CUBA allow for a representation of the computational metadata of all models, including electronic, atomistic, mesoscopic and continuum models.
The workshop concluded with a series of challenges presented from the engineering, manufacturers and software owner view points. A particular case example of delamination was posed and answered by a formal representation within the schema presented.
An article just appeared which summarizes (and includes case examples for) some important lessons for the application of computational methods in drug design. I write about it here because it includes important messages also for the materials modelling and design field. There are differences of course since materials innovation is not always about new materials design. Nevertheless some of the key points are still valid and at least worth considering. I like the ‘principle of parsimony’, and also the conclusion about the importance of good software design. Much needed in the materials field as well.
Here are some key quotes and extracts from the paper .
The value of qualitative statements. Frequently, a single new idea or a pointer in a new direction is sufficient guidance for a project team. Most project impact comes from qualitative work, from sharing an insight or a hypothesis rather than a calculated number or a priority order. The importance of this observation cannot be overrated in a field that has invested enormously in quantitative prediction methods. We believe that quantitative prediction alone is a misleading mission statement for molecular design. …
Shaping chemical space. At any given point during a project, a team’s focus is either on expanding chemical space or on narrowing it down, for different aspects of problem solving and optimization. Broadening chemical space requires methods that create new ideas within a set of constraints. ….Narrowing down chemical space can be a simple filtering process or can be based on a specific hypothesis. Within a given project context, it is important to understand whether it is required to broaden or narrow down chemical space and to choose tools and approaches accordingly. As projects progress towards candidate selection, the “amplitudes” of narrowing and broadening space typically become smaller, but the concept stays the same.
The principle of parsimony. Molecular design is a conceptual process and therefore always at risk of losing touch with reality. The scientific questions should lead to the method, and not vice versa. To achieve this, it is a helpful guiding principle to keep things as simple as possible. Choosing the simplest possible explanation and the simplest possible computational protocol leads to agility and to a better focus on the key questions at hand. …
Annotation is half the battle. … Contextual information can add value almost anywhere. A good deal of frontloading work—computational, organizational—is often required to bring data into a useful shape. Proper frontloading work can turn sophisticated queries into simple lookup processes or visualization steps. There is a significant growth potential in this area.
Staying close to experiment. One way of keeping things as simple as possible is to preferentially utilize experimental data that may support a project, wherever this is meaningful. … Rational drug design has a lot to do with clever recycling. If consistently applied, these guidelines have significant implications for the current practice of molecular design.
Let us look at some of the more problematic aspects as well. Many computational methods introduce additional parameters and thus potential sources of error that make the predictive value harder to extract. …..
What is special about molecular design is the need to build solid hypotheses and to simultaneously foster creative thinking in medicinal chemistry. If we accept this, our focus may shift from the many semi-quantitative prediction tools that we have to methods supporting this creative process. Further improvements in computational methods may then have less to do with science than with good software engineering and interface design. The tools are a just means to an end. Good science is what happens when they are appropriately employed.
 A Real-World Perspective on Molecular Design. Bernd Kuhn, Wolfgang Guba, Jérôme Hert, David W. Banner, Caterina Bissantz, Simona Maria Ceccarelli, Wolfgang Haap, Matthias Körner, Andreas Kuglstatter, Christian D. Lerner, Patrizio Mattei, Werner Neidhart, Emmanuel Pinard, Markus G. Rudolph, Tanja Schulz-Gasch, Thomas J. Woltering, and Martin Stahl
J. Med. Chem., DOI: 10.1021/acs.jmedchem.5b01875 • Publication Date (Web): 15 Feb 2016