Complex Chemical Systems Platform Exploring Inorganic Intelligence
Lead Research Organisation:
University of Glasgow
Department Name: School of Chemistry
Abstract
Our vision is to establish the new field of inorganic intelligence by defining the key fundamental science problems, and by developing researchers equipped with the right skills to explore this emerging area of science. The Cronin Group has made world-leading contributions to foundational aspects of this research and now we need to explore, unify, and develop some of the central science problems. These include how to explore and control, and understand complex chemical systems using robotics and real-time data. We anticipate that the coordinated development of these four topics will lead into applications as diverse as self-assembly control in nano molecules, chemical synthesis and discovery automation or artificial intelligence (AI) optimisation of reactions and exploration and discovery of new underpinning principles. The new grant will continue to unify and develop synergies already established during the previous Platform, but most importantly will ensure continuity and stability. This will enable the team to evolve from focusing on inorganic systems to the digital control and exploration of complex chemical systems. The new Platform will not only contribute to unify the many strands already existing in the team, but will also allow an extension to new disciplines including robotics, machine learning, and development of synergies across those areas - a combination of topics very rarely merged and hence extremely hard to raise funding using other mechanisms. Thus, the new Platform is essential for continuation and the evolution of the research activity, giving added value in integrating the group, allowing us to be strategic and develop the team into the chosen new areas defining the area of 'inorganic intelligence'. The previous grant was instrumental in letting us extend our critical mass, enhance key existing international collaborations, and support inter-group collaborations in Glasgow, which allowed us to speculate and develop our exploratory work in chemical robotics. In addition, we had the flexibility to support and further consolidate some of the existing team, and to hire in new expertise, as well as restructure the team with help from the EPSRC mentor scheme. We need the new platform to continue our team development and provide stability and flexibility especially important during the next few years. As before, we will aim for our best results to be published in Science and Nature, protect innovations by patent applications, and engage a user group and industrialists as well as other world-leading academics to maximise both the academic and technological impact. This will be achieved by making full use of funding from various sources, aiming at areas that need to be developed using the Platform as a consolidating component. We will also seed 'pump-prime' projects within the Platform, provide bridging funding, and be ready to exploit unexpected and high impact results. The Platform will ensure the group remains at critical mass at a critical time, and at the cutting edge of science in a range of new areas.
Planned Impact
The digitization of chemistry has a trillion-dollar potential as a disruptive technology (remote drug manufacture), to develop a chemical data driven economy (chemistry on the cloud), as well as networked chemical synthesis (distributed chemical infrastructure). This application bridges many of the EPSRC outcome frameworks e.g. resilience and productivity (chemical manufacturing based upon digital code and decentralised), connected (chemical code will be on the cloud and aid collaborative developments in digital space), and healthy (algorithms to power a serendipity engine for the discovery of new drug molecules).
We will disseminate our work as widely as possible through publication in high impact journals. We will aim to publish in open access journals or have our publications on the open-archive within 3 months of publication (aiming for 1 month). We will also build web resources for wide dissemination of data (open data), and have a digital platforms website established to help translate affordable robotic systems for use by chemists between labs. We will also ensure that our open / collaborative agenda will be advertised through the large number of invited talks given by the team both in the UK and abroad, including major national and international conferences. We intend to interact directly with the Glasgow University Impact Agenda (GUIA) (including EPSRC-funded Impact Acceleration Accounts) as well as the Cronin-group Glasgow University Research and Enterprise Officer (Melville Anderson). These existing resources will provide support with strategic management of IP. The University of Glasgow prides itself of being the instigator of an innovative, award-winning model for the management of IP known as Easy-Access IP. This represents the University's commitment to maximize the impact from research by adopting a flexible approach to interactions with industry. The GUIA is a key element that we will exploit to give this work visibility, interact with end-users, and develop a forum of interested parties that will receive information and progress updates about the project as it proceeds. Both Scottish Enterprise and the IP Group (technology investors who have a partnership with Glasgow University) have been interacting with us and have been evaluating the overall portfolio with a view to developing a range of investments in order to develop exploitable technology, know-how, and product innovations.
Also, engagement with the companies will allow us to write a road-map developing the platform beyond inorganics to organic synthesis (championed by GSK) and reactionware (championed by MilliPoreSignma). SpacePharma is interested in developing flight-ready miniature chemical synthesis laboratories for drug synthesis in low earth orbit. We will allow the companies to 'embed' researchers in the team and with the platform for collaborative visits / projects as well as encouraging some of our team to second to industrial sites for training and knowledge exchange.
We will disseminate our work as widely as possible through publication in high impact journals. We will aim to publish in open access journals or have our publications on the open-archive within 3 months of publication (aiming for 1 month). We will also build web resources for wide dissemination of data (open data), and have a digital platforms website established to help translate affordable robotic systems for use by chemists between labs. We will also ensure that our open / collaborative agenda will be advertised through the large number of invited talks given by the team both in the UK and abroad, including major national and international conferences. We intend to interact directly with the Glasgow University Impact Agenda (GUIA) (including EPSRC-funded Impact Acceleration Accounts) as well as the Cronin-group Glasgow University Research and Enterprise Officer (Melville Anderson). These existing resources will provide support with strategic management of IP. The University of Glasgow prides itself of being the instigator of an innovative, award-winning model for the management of IP known as Easy-Access IP. This represents the University's commitment to maximize the impact from research by adopting a flexible approach to interactions with industry. The GUIA is a key element that we will exploit to give this work visibility, interact with end-users, and develop a forum of interested parties that will receive information and progress updates about the project as it proceeds. Both Scottish Enterprise and the IP Group (technology investors who have a partnership with Glasgow University) have been interacting with us and have been evaluating the overall portfolio with a view to developing a range of investments in order to develop exploitable technology, know-how, and product innovations.
Also, engagement with the companies will allow us to write a road-map developing the platform beyond inorganics to organic synthesis (championed by GSK) and reactionware (championed by MilliPoreSignma). SpacePharma is interested in developing flight-ready miniature chemical synthesis laboratories for drug synthesis in low earth orbit. We will allow the companies to 'embed' researchers in the team and with the platform for collaborative visits / projects as well as encouraging some of our team to second to industrial sites for training and knowledge exchange.
Publications
Asche S
(2021)
A robotic prebiotic chemist probes long term reactions of complexifying mixtures
in Nature Communications
Bubliauskas A
(2022)
Digitizing Chemical Synthesis in 3D Printed Reactionware
in Angewandte Chemie
Bubliauskas A
(2022)
Digitizing Chemical Synthesis in 3D Printed Reactionware.
in Angewandte Chemie (International ed. in English)
Caramelli D
(2020)
An Artificial Intelligence that Discovers Unpredictable Chemical Reactions
Caramelli D
(2021)
Discovering New Chemistry with an Autonomous Robotic Platform Driven by a Reactivity-Seeking Neural Network.
in ACS central science
Caramelli D
(2021)
A Reactivity First Approach to Autonomous Discovery of New Chemistry
Caramelli D
(2018)
Networking chemical robots for reaction multitasking.
in Nature communications
Doran D
(2021)
Exploring the sequence space of unknown oligomers and polymers
in Cell Reports Physical Science
Doran D
(2020)
A Universal Sequencing System for Unknown Oligomers
Duros V
(2019)
Intuition-Enabled Machine Learning Beats the Competition When Joint Human-Robot Teams Perform Inorganic Chemical Experiments
in Journal of Chemical Information and Modeling
Frei P
(2023)
Digital design and 3D printing of reactionware for on demand synthesis of high value probes
in Digital Discovery
Granda JM
(2018)
Controlling an organic synthesis robot with machine learning to search for new reactivity.
in Nature
Gromski P
(2020)
Universal Chemical Synthesis and Discovery with 'The Chemputer'
in Trends in Chemistry
Gromski P
(2019)
How to explore chemical space using algorithms and automation
in Nature Reviews Chemistry
Hammer AJS
(2021)
Chemputation and the Standardization of Chemical Informatics.
in JACS Au
Henson AB
(2018)
Designing Algorithms To Aid Discovery by Chemical Robots.
in ACS central science
Hou W
(2021)
Automatic Generation of 3D-Printed Reactionware for Chemical Synthesis Digitization using ChemSCAD.
in ACS central science
Janusson E
(2019)
Synthesis of polyoxometalate clusters using carbohydrates as reducing agents leads to isomer-selection.
in Chemical communications (Cambridge, England)
Jiang Y
(2022)
An artificial intelligence enabled chemical synthesis robot for exploration and optimization of nanomaterials.
in Science advances
Jiang Y
(2023)
An Accelerated Method for Investigating Spectral Properties of Dynamically Evolving Nanostructures.
in The journal of physical chemistry letters
Kitson PJ
(2018)
Digitization of multistep organic synthesis in reactionware for on-demand pharmaceuticals.
in Science (New York, N.Y.)
Lin CG
(2018)
Digital Control of Multistep Hydrothermal Synthesis by Using 3D Printed Reactionware for the Synthesis of Metal-Organic Frameworks.
in Angewandte Chemie (International ed. in English)
Liu Y
(2021)
Exploring and mapping chemical space with molecular assembly trees.
in Science advances
Luo J
(2019)
Self-Assembly of Polyoxometalate-Peptide Hybrids in Solution: Elucidating the Contributions of Multiple Possible Driving Forces.
in European journal of inorganic chemistry
Manzano J
(2022)
An autonomous portable platform for universal chemical synthesis
in Nature Chemistry
Marshall SM
(2022)
Formalising the Pathways to Life Using Assembly Spaces.
in Entropy (Basel, Switzerland)
Marshall SM
(2021)
Identifying molecules as biosignatures with assembly theory and mass spectrometry.
in Nature communications
MartÃn S
(2019)
Integrated Synthesis of Gold Nanoparticles Coated with Polyoxometalate Clusters.
in Inorganic chemistry
McAllister J
(2019)
Tuning and mechanistic insights of metal chalcogenide molecular catalysts for the hydrogen-evolution reaction
in Nature Communications
McGlynn JC
(2019)
The rapid electrochemical activation of MoTe2 for the hydrogen evolution reaction.
in Nature communications
Miras HN
(2020)
Spontaneous formation of autocatalytic sets with self-replicating inorganic metal oxide clusters.
in Proceedings of the National Academy of Sciences of the United States of America
Parrilla-Gutierrez JM
(2020)
A programmable chemical computer with memory and pattern recognition.
in Nature communications
Passadis SS
(2022)
Acid/base responsive assembly/dis-assembly of a family of zirconium(IV) clusters with a cyclic imide-dioxime ligand.
in Dalton transactions (Cambridge, England : 2003)
Points L
(2018)
Artificial intelligence exploration of unstable protocells leads to predictable properties and discovery of collective behavior
in Proceedings of the National Academy of Sciences
Porwol L
(2020)
An Autonomous Chemical Robot Discovers the Rules of Inorganic Coordination Chemistry without Prior Knowledge.
in Angewandte Chemie (International ed. in English)
Rohrbach S
(2022)
Digitization and validation of a chemical synthesis literature database in the ChemPU.
in Science (New York, N.Y.)
Salley D
(2020)
A nanomaterials discovery robot for the Darwinian evolution of shape programmable gold nanoparticles.
in Nature communications
Salley D
(2023)
Robotic Modules for the Programmable Chemputation of Molecules and Materials
in ACS Central Science
She S
(2020)
Peptide sequence mediated self-assembly of molybdenum blue nanowheel superstructures.
in Chemical science
Steiner S
(2019)
Organic synthesis in a modular robotic system driven by a chemical programming language.
in Science (New York, N.Y.)
Description | Our interest is in combining machine learning and robotics to enable focused exploration for new coordination complexes, without prior simulation. Autonomously exploring real chemical systems for truly novel molecules requires overcoming key challenges: platforms should be capable of long-term operation, learning programs should be unsupervised (i.e. not require a training dataset), and analysis must be capable of the deconvolution of complex mixtures. We have developed a chemical robot to address these challenges. The robot is based on a non-deterministic liquid-handling system capable of searching a pre-defined chemical space for novel coordination complexes, using an unsupervised search algorithm to 'rediscover' chemical rules. This has led to the isolation of multiple new complexes and additional in situ observations. |
Exploitation Route | This system can be used to find new 'rules' in inorganic chemical synthesis which could be applied to a wide range of fields including functional materials, catalysis and optoelectronics. |
Sectors | Chemicals,Electronics,Pharmaceuticals and Medical Biotechnology |
Title | The Chemputer |
Description | A universal modular robotic synthesiser which can undertake ca. 60% of the batch reactions in the chemical literature. This also includes the XDL language and ontology for translating chemical procedures into universally readable actionable code which can potentially be implemented in any robotic system. |
Type Of Material | Improvements to research infrastructure |
Year Produced | 2017 |
Provided To Others? | Yes |
Impact | 19 News outlets have reported on this discovery. Plans are underway to setup a spinout and patent aspects of the discovery. https://www.altmetric.com/details/45198487/news https://www.altmetric.com/details/51967737/news |
URL | http://www.chem.gla.ac.uk/cronin/chemify/ |
Title | The rapid electrochemical activation of MoTe2 for the hydrogen evolution reaction |
Description | The data set includes raw experimental files of electrochemical data, XRD and Raman spectroscopy as well as optimised coordinates for structures from computational studies. A comprehensive description is provided within description file. |
Type Of Material | Database/Collection of data |
Year Produced | 2019 |
Provided To Others? | Yes |
Description | Integrated Discovery Chemputer Toward Addiction Free Opiates |
Organisation | Arizona State University |
Department | School of Earth and Space Exploration |
Country | United States |
Sector | Academic/University |
PI Contribution | The Cronin group are experts in chemical robotics, database development, ELNs, machine learning for chemistry, theory, robotics, in particular the development of closed-loop engines capable of building databases, populating chemistry notebooks, programming chemistry robots, and developing real-time closed loop assays for assessing the real time spectroscopy, structure, and molecular diversity of chemical reactions. We have previously shown that the synthesis of a wide range of organic molecules is possible using our automated Chemputer reactor and that in-line analysis can provide real time data for optimisation algorithms. The main aim of this challenge is to develop and integrate components from multiple platforms into a unified chemical synthesis platform. To do this we have developed Chemical Description Language (XDL) to formalise the way chemists execute and report chemical protocols and synthesis procedures. This language allows the modular use of a wide range of hardware to carry out bespoke chemical synthesis. |
Collaborator Contribution | The team at ASU are experts in theory developing the networks for retrosynthetic analysis, exploring chemical space, and developing information measures to target novel opiate targets in chemical space using a network theory approach. We will use the Chemputer system and XDL language to search for novel molecules with target properties. To quantify the similarity of the search results to the intended goal we require a fitness function. This function is a mathematical description of the distance from the desired properties. The fitness function could, for example, compare two absorption spectra. We will design sensors so that the directly update the fitness function. This means that new discoverable molecules will be used to update the database and that potential new virtual libraries of accessible molecules will be fed into the database in real time. |
Impact | Proc. Natl. Acad. Sci. USA, 2019, 116, 5387-5392; Astrobiology, 2018, 18, 779-824 |
Start Year | 2018 |