Moore's Law states that the number of active components on an microchip doubles every 18 months. Variants of this Law can be applied to many measures of computer performance, such as memory and hard disk capacity, and to reductions in the cost of computations. Remarkably, Moore's Law has applied for over 50 years during which time computer speeds have increased by a factor of more than 1 billion! This remarkable rise of computational power has affected all of our lives in profound ways, through the widespread usage of computers, the internet and portable electronic devices, such as smartphones and tablets. Unfortunately, Moore's Law is not a fundamental law of nature, and sustaining this extraordinary rate of progress requires continuous hard work and investment in new technologies most of which relate to advances in our understanding and ability to control the properties of materials. Computer software plays an important role in enhancing computational performance and in many cases it has been found that for every factor of 10 increase in computational performance achieved by faster hardware, improved software has further increased computational performance by a factor of 100. Furthermore, improved software is also essential for extending the range of physical properties and processes which can be studied computationally. Our EPSRC Centre for Doctoral Training in Computational Methods for Materials Science aims to provide training in numerical methods and modern software development techniques so that the students in the CDT are capable of developing innovative new software which can be used, for instance, to help design new materials and understand the complex processes that occur in materials. The UK, and in particular Cambridge, has been a pioneer in both software and hardware since the earliest programmable computers, and through this strategic investment we aim to ensure that this lead is sustained well into the future.

During the last three hundred years chemical synthesis has come a long way, from the time of Alchemy to the complete synthesis of complex natural products like Taxol, to the assembly of complex nanomolecular particles and devices for dye sensitised solar cells. Today, the availability of fast computers, ubiquitous sensors, imaging techniques, and algorithms are transforming science from electrical engineering to synthetic biology but chemists are yet to embrace the revolution due to the difficulties of integrating chemistry, sensors, software, and material handling. Very recently we have started to explore the development of configurable chemical-robotic platforms for the discovery, optimisation, scale-up and control of syntheses using a range of approaches including flow systems, 3D printing and hybrid robotic platforms. While a number of leading groups internationally and in the UK are aiming to develop new approaches to the optimisation of chemical synthesis, we wish to take the idea a stage further and develop an integrated platform for the discovery of molecular entities (initially focussing on inorganics) and then assess their 'fitness' according to user needs to construct a new library of programmable chemical building blocks leading to new systems that can be rapidly manufactured and tested in a range of application areas. The development of a platform for molecular discovery is unprecedented; this step-change will place the UK as the world leader allowing us to link fundamental discovery with faster, smarter and cleaner manufacturing of new chemical entities with user-driven properties and functions. Therefore we aim to develop a new synthetic chemistry and engineering platform for the discovery of molecules, clusters and nanomaterials using an integrated hybrid chemo-robotic system integrating wetware (chemical reagents), hardware (reactors and sensors) and software (intelligent algorithms). By 'digital' programming it will be possible to optimise / change the course of the wetware as a function of the properties measured using algorithms controlled using a software system utilising the expertise of a team of chemists, electrical engineers and physicists, who share the vision of integration and advanced software control of matter. The chemical inputs will be based upon the assembly of molecular metal oxides (polyoxometalates) with well-defined physical properties using a computer controlled reaction system enabling closed loop chemical synthesis and discovery for the first time. The overall system will target new types of catalytically and electronically active materials with radically new properties via the chemical platform choosing from a Universal Building Block Library (UBBL) approach that links properties of the building blocks with emergent properties of the resulting clusters and materials. The hardware will be built from affordable customisable liquid handling robots, 3D printed reactionware, programmable milli-fluidics as well as linear, networked, and arrayed flow systems with a range of bespoke (CMOS based redox camera / ion sensitive arrays) and off the shelf sensor systems (pH, UV, Raman, mass spectrometry). Targeted properties include photochemical, electrochemical, and catalytically active molecules and materials defined by end-users that will allow us to develop algorithms for the discovery and scale-up of new clusters etc. This programme is supported by a number of partners with support of around £1.9 M in cash, £0.9 M in kind with support from GSK, Unilever, FTDICHIP, ACAL Energy, CMAC, and also with support from the University of Glasgow who will invest ca. £0.5 M equipment funds and 4 PhD students demonstrating a very strong commitment adding value to the EPSRC investment.

OVERVIEW OF RESEARCH AREA Analytical science is key to the success of any fundamental or applied science research programme, and underpins industrial progress and production in a wide range of areas in which the UK is traditionally strong but where it faces increasing challenges globally. Warwick has an extensive track record both in the highest quality student training through CDTs and in creative instrumental and theoretical analytical science, which forms the background to this proposal for a Molecular Analytical Science Centre (MASC). MASC will focus on developing and applying molecular analytical science methods to problems in 6 themes 1. Measurement, sensing, and extraction in complex matrices 2. Advanced quantitative analysis 3. Molecular structure and stability in complex systems 4. New techniques for Quality by Design in pharmaceutical, biopharmaceutical, agri-science, personal care 5. Characterising and exploiting functional biomolecular assemblies 6. Analytical science for optimising and understanding dynamics in complex systems NEED FOR THE DOCTORAL SCIENTISTS THAT MASC WILL PRODUCE Many reports can be quoted to support the national importance of high quality cross-discipline molecular analytical science training. For example: * The "Health of disciplines: annual report 2008 to the UK research base funders' forum" reported a shortage in physical and analytical scientists as well as shortages in statistics/mathematics and biotechnology. * The 2009 "International Review of UK Chemistry Research" stated that bioanalytical research in the UK is internationally recognised and well-placed to tackle society's greatest challenges, emphasising the continued importance of this area. * A 2006 report for the RSC "Analytical and Measurement Sciences Platform Knowledge Transfer Plan - Survey Findings" noted that "not only are the analytical and measurement sciences extremely diverse and far-reaching in their nature but they are also a massive economic activity in [their] own right. ... analytical sector has £7bn turnover and employs 200,000 people". A driver for this CDT proposal is that the need is not simply for training in existing techniques but also for developing new techniques that will allow us to solve currently open challenges (e.g. the difficulty of proving that a potential generic biopharmaceutical is indeed 'biosimilar'). The Warwick analytical science community embraces the challenge of technique development, as evidenced by a track record in novel instrument and theoretical method development and application. APPROACH TO BE ADOPTED BY MASC The new CDT will benefit from the well-established cross-discipline cohort-based training culture, developed and refined over the 10-year life of the MOAC DTC and the long-running Warwick analytical science MSc programmes, and will be embedded in the research community created by the RCUK Science and Innovation funding that formed the virtual Warwick Centre for Analytical Science in 2008. The MASC students will undertake a cross-discipline MSc programme in year 1, concluding with 2 mini research projects in different disciplines, including both theoretical and experimental research. In years 2-4 they will perform a multi-disciplinary, multi-sector analytical science PhD research project, at a world-leading level, complemented by transferable skills training. Each project will involve technique development and application, with integrated industrial involvement. Students will enjoy the benefit of opportunities during both MSc and PhD to work in an industrial environment and also to experience an international laboratory to enhance their understanding of the scientific process in different contexts. The international secondments will either be to strategic partners of Warwick or to targeted collaborators of the supervisors.

The Oxford-Warwick Statistics Programme will train a new cohort of at least 50 graduates in the theory, methods and applications of Statistical Science for 21st Century data-intensive environments and large-scale models. This is joint project lead by the Statistics Departments of Oxford and Warwick. These two departments, ranked first and second for world leading research in the last UK research assessment exercise, can provide a wonderful stimulating training environment for doctoral students in statistics. The Centre's pool of supervisors are known for significant international research contributions in modern computational statistics and related fields, contributions recognised by over 20 major National and International Awards since 2008. Oxford and Warwick attract students with competitively won international scholarships. The programme leaders expect to expand the cohort to 11 or 12 per year by bringing these students into the CDT, and raising their funding up to CDT-level using £188K in support from industry and £150K support from donors. The need to engage in large-scale highly structured statistical models has been recognized for some time within areas like genomics and brain-imaging technologies. However, the UK's leading industries and sciences are now also increasingly aware of the enormous potential that data-driven analysis holds. These industries include the engineering, manufacturing, pharmaceutical, financial, e-commerce, life-science and entertainment sectors. The analysis bottleneck has moved from being able to collect and record relevant data to being able to interpret and exploit vast data collections. These and other businesses are critically dependent on the availability of future leaders in Statistics, able to design and develop statistical approaches that are scalable to massive data. The UK can take a world lead in this field, being a recognized international leader in Statistics; and OxWaSP is ideally placed to realize the potential of this opportunity. The Centre is focused on a new type of training for a new type of graduate statistician in statistical methodology and computation that is scalable to big data. We will bring a new focus on training for research, by teaching directly from the scientific literature. Students will be thrown straight into reading and summarizing journal papers. Lecture-format contact is used sparingly with peer-to-peer learning central to the training approach. This is teaching and learning for research by doing research. Cohort learning will be enhanced via group visits to companies, small groups reproducing results from key papers, student-orientated paper discussions, annual workshops and a three-day off-site retreat. From the second year the students will join their chosen supervisors in Warwick and Oxford, five in each Centre coming together regularly for research group meetings that overlap Oxford and Warwick, for workshops and retreats, and teaching and mentoring of students in earlier years. The Centre is timely and ambitious, designed to attract and nurture the brightest graduate statisticians, broadening their skills to meet the new challenge and allowing them to flourish in a focused, communal, research-training environment. The strategic vision is to train the next generation of statisticians who will enable the new data-intensive sciences and industries. The Centre will offer a vehicle to bring together industrial partners from across the two departments to share ideas and provide an important perspective to our students on the research challenges and opportunities within commercial and social enterprises. Student's training will be considerably enhanced through the Centre's visits, lectures, internships and co-supervision from global partners including Amazon, Google, GlaxoSmithKline, MAN and Novartis, as well as smaller entrepreneurial start-ups Deepmind and Optimor.

There has been a global shift towards the use of biomass as a source of fuels and chemicals necessitated by decreasing fossil reserves, increasing oil prices, security of supply and environmental issues. It has also become clear that the manufacturing industry is embracing this change and has clearly stated its aims to develop sustainable and efficient routes to manufacturing products and hence reducing their dependence on fossil feedstocks and environmental impact. To academics, this represents a huge opportunity to generate new scientific advances in the knowledge that their application will have strong industrial support. In addition to be motivated by scientific curiosity, we scientists need to acknowledge our social responsibility to partner with the manufacturing industry to contribute to a better society and more sustainable future. Advances in the development of routes to renewable chemicals have been observed in recent years, however there are still major issues remaining regarding the efficiency and viability of these routes to deliver renewable chemicals economically. Very importantly, many recent advances in biorefinary technologies have been based on feedstocks that compete with food or feed such as starch or vegetable oils. Large-scale implementation of these technologies can have disastrous consequences for food security worldwide. Therefore, it is paramount that new biorefinary technologies are based upon sources of biomass that do not compete with food production. The overarching aim of this proposal is to develop the next generation of structured polymeric materials that will enable to efficiently produce platform chemicals and bio-surfactants from waste biomass, integrating state of the art technologies for biomass activation and separation in one-pot processes. This project is built upon the expertise in green chemistry, biomass activation, catalysis and materials science from the partners in York and Liverpool and their strong engagement with industry. State of the art facilities in high-throughput materials discovery and characterisation will be utilized, and advanced techniques in biomass activation, such as supercritical CO2 (scCO2) extraction, and microwave pyrolysis and hydrolysis reactors up to scales of 100L will be used.