FLEXICHEM: Flexible Digital Chemical Manufacturing Through Structure/Reactivity Relationships
Lead Research Organisation:
University of Leeds
Department Name: Chemical and Process Engineering
Abstract
We will create an artificially intelligent system which will self-optimise chemical manufacturing to flexibly adapt to variation in external factors (e.g. supply chain issues, cost, environment) by utilising chemical molecular property maps to suggest alternative suitable reagents, catalyst, solvents. This rapid, flexible system will be essential for promoting manufacturing by developing a more responsive chemical manufacturing framework. Here the routes will be tailored for agrochemical applications in line with our industrial partners' interests, but the components of the technology will be transferable across differing chemical manufacturing sectors. We will assemble and program a system capable of conducting several discrete chemical processing options including (i) changing catalyst or reagent choice (ii) altering reactor configuration (e.g. batch to CSTR) (iii) differing requirements based on response to external influences (e.g. cost changes due to COVID19). The system will be programmed by computationally intelligent algorithms which enable self-optimisation of the processes without user interaction or their immediate knowledge (i.e. being invisible) and made accessible through a user-friendly interface.
Publications
Arshad Z
(2024)
Droplet microfluidic flow platforms for automated reaction screening and optimisation
in Current Opinion in Green and Sustainable Chemistry
Boyall SL
(2024)
Automated Optimization of a Multistep, Multiphase Continuous Flow Process for Pharmaceutical Synthesis.
in ACS sustainable chemistry & engineering
Dixon T
(2024)
Operator-free HPLC automated method development guided by Bayesian optimization
in Digital Discovery
Matsuoka W
(2024)
Virtual Ligand-Assisted Optimization: A Rational Strategy for Ligand Engineering
in ACS Catalysis
Shaw T
(2025)
Multi-Objective Bayesian Optimization of Continuous Purifications with Automated Phase Separation for On-Demand Manufacture of DEHiBA
in Separation and Purification Technology
Villares M
(2024)
Comparison of dimensionality reduction techniques for the visualisation of chemical space in organometallic catalysis
in Artificial Intelligence Chemistry
| Description | We have successfully developed three areas in this research proposal. 1.) Decision making tools for chemical process development 2.) Use of knowledge bases for catalyst mapping and successfully used these to determine other potential catalysts for chemical manufacture 3.) Automated screening of catalyst activity using flow reactors Overarching manuscript in preparation. |
| Exploitation Route | Potential for application in other areas of chemistry, transfer learning approaches for catalysis, decision making for other chemical processes. |
| Sectors | Chemicals Pharmaceuticals and Medical Biotechnology |
| Description | Training Developments for the Technology Enhanced Chemical Synthesis CDT |
| Geographic Reach | Local/Municipal/Regional |
| Policy Influence Type | Influenced training of practitioners or researchers |
| Impact | Improved training for PhD students entering the workforce. |
| URL | https://www.bristol.ac.uk/chemistry/synthesis-cdt/programme/year-1/ |
| Description | Accelerated Development of Pharmaceutical Processes Through Digitally Coupled Reaction Screening and Process Optimisation |
| Amount | £1,700,000 (GBP) |
| Funding ID | APP13190 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 06/2024 |
| End | 07/2027 |
| Description | Autonomous Reactors for Accelerating the route from Bench-to-Shelf for Sustainable High-Value Polymer Materials |
| Amount | £258,134 (GBP) |
| Funding ID | EP/Z002532/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 03/2025 |
| End | 09/2026 |
| Description | EPSRC MediForge Hub: Industry 5.0 Medicines Manufacturing Research Hub |
| Amount | £11,895,078 (GBP) |
| Funding ID | EP/Z532964/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 08/2024 |
| End | 09/2031 |
| Description | Holistic Self-Optimisation of Telescoped Flow Sequences to Reduce the Manufacturing Cost of Essential Medicines |
| Amount | £591,347 (GBP) |
| Funding ID | INV-056918 |
| Organisation | Bill and Melinda Gates Foundation |
| Sector | Charity/Non Profit |
| Country | United States |
| Start | 05/2023 |
| End | 12/2025 |
| Description | Mediforge EPSRC Manufacturing Hub |
| Amount | £12,000,000 (GBP) |
| Funding ID | APP10434 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | |
| Description | AstraZeneca Predictive Science Network Meeting |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | Local |
| Primary Audience | Industry/Business |
| Results and Impact | This was an invited research seminar to the AstraZeneca Predictive Science Network Meeting, along with individual discussions with participants |
| Year(s) Of Engagement Activity | 2023 |
| Description | CHAIR winterschool |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | The aim was to train 15 young (PhD) chemists to the audience in the use of flow chemistry and digital technologies |
| Year(s) Of Engagement Activity | 2022 |
| URL | https://chair-itn.eu/2022/10/oktober-flow-fest-22/ |
| Description | Canadian Research Tour (UBC, UVic and CSC) |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | Formed links with some of the partners of the acceleration consortium in Canada - world leaders in automation/digitisation. https://www.chem.ubc.ca/industry-40-developing-reactors-can-design-execute-and-analyse-experiments-autonomously https://www.cheminst.ca/conference/canadian-chemistry-conference-and-exhibition-2023/program/program-overview/ https://twitter.com/chemistryatuvic/status/1670823914681909248 |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://www.cheminst.ca/conference/canadian-chemistry-conference-and-exhibition-2023/program/program... |
| Description | EPSRC ATLAS launch event @ Imperial - Self optimising Reactors for Industry 4.0 |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | ca. 100 expert audience members discussed the future of automation in the chemical sciences. Afterwards, several requests for collaboration and support of proposals were made related to the research presented |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://twitter.com/AtlasFacility/status/1649064067728900097 |
| Description | IChemE Keynote Lecture: Industry 4.0: Self-optimised development of Pharmaceutical Processes |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | This one-day meeting explored how future manufacturing plants will need to evolve as we strive towards net-zero carbon processes and respond to the depletion of traditional resources. Topics will include: multi-step synthesis and reactor design, process integration and control, catalysis and selectivity enhancement, the application of big data and machine learning, atom efficiency, sustainability and robotics. (text taken from website) |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://www.icheme.org/knowledge-networks/communities/special-interest-groups/catalysis/events/28-03... |
| Description | Invited research seminar at Pfizer |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | Local |
| Primary Audience | Industry/Business |
| Results and Impact | Research seminar as part of a visit to discuss possible research collaboration. |
| Year(s) Of Engagement Activity | 2022 |
| Description | Invited speaker at Empowering Women in Organic Chemistry |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Postgraduate students |
| Results and Impact | This event was aimed at enabling networking with industry, academia and women at different career stages, scientific presentations and motivational workshops on themes relevant to women and allies undertaking a career in Organic Chemistry. |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://www.scientificupdate.com/conference-news/empowering-women-in-organic-chemistry-europe-confer... |
| Description | Leverhulme Research Centre for Functional Materials Symposium |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | Spoke at LRC2022 and formed plans with Dr. Anna Slater to incorporate Self-optimising flow reactors with materials applications |
| Year(s) Of Engagement Activity | 2022 |
| URL | https://www.liverpool.ac.uk/leverhulme-research-centre/events/symposium/agenda/ |
| Description | Presentation at SciX - Cincinnati |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Industry/Business |
| Results and Impact | 100 experts in spectroscopy attended event, which raised questions about the potential for spectroscopy and international collaboration for self-optimising flow reactors |
| Year(s) Of Engagement Activity | 2022 |
| URL | https://www.scixconference.org/resources/2022%20SciX%20MASTER/SciX2022FinalProgramDownload.pdf |
| Description | Presentation at Swiss Chemical Society |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Industry/Business |
| Results and Impact | Spoke to international audience, mainly industrialists about use of self-optimising flow reactors. This resulted in a hire from our team of PDRAs into industry to establish a system |
| Year(s) Of Engagement Activity | 2022 |
| URL | https://scg.ch/component/eventbooking/flow-ai22 |
| Description | Presentation at Syngenta, Stein, Switzerland |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Industry/Business |
| Results and Impact | As a follow-on to the talk at the Swiss Chemical Society was invited to Syngenta to present work on self-optimising flow reactors leading to practice changes in their systems |
| Year(s) Of Engagement Activity | 2022 |
| Description | Presentation of research projects for students in the Technology-Enhanced Chemical Synthesis CDT |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | Local |
| Primary Audience | Postgraduate students |
| Results and Impact | Academics present potential research projects to PhD students in the CDT. These are then brainstormed and developed further. |
| Year(s) Of Engagement Activity | 2022,2023,2024,2025 |
| URL | https://www.bristol.ac.uk/chemistry/synthesis-cdt/programme/year-1/ |
| Description | Royce CDT training in DOE |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Postgraduate students |
| Results and Impact | Training at Royce Materials 4.0 CDT event |
| Year(s) Of Engagement Activity | 2025 |
| Description | SCI Yorkshire and the Humber Group Annual Awards 2023 |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Supporters |
| Results and Impact | Professor Richard Bourne - Chemistry for Industry Award presentation This award is presented to an individual for the successful application of chemistry to enable or support sustainable industrial development in the region. Presented on the research with Pharmaceutical partners and how the use of automation is enabling better, faster and more efficient process development. |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://www.soci.org/events/yorkshire-and-the-humber-group/2023/sci-yorkshire-and-the-humber-group-a... |