Towards the Development of Reactive Machine-Learned Potentials for Describing Chemistry in Solution

Year 1: General skills training and lab rotations

Years 2-4: MLPs are an exciting and current field of research. The benefits afforded by their use (particularly their ability to escape the fundamental trade-off between accuracy and computational efficiency) make them ideal for investigating the complex intricacies of liquid-phase reactions. There is now the opportunity to shine the 'computational microscope' on novel reaction phenomena.

This project will functions as a proof-of-concept study for applying reactive MLPs to describing chemistry in solution. We will develop an MLP to accurately model the static, dynamical, and reactive properties of an aqueous system of molecules. Our methodology will employs NNPs (specifically, a committee of HD-NNPs), which we will use to provide a flexible and scalable model for simulating over different system types and sizes. We will develop this NNP towards modelling the reaction between CO2 and H2O (a fundamental process in a nature) across a range of conditions, environments, and media. In conducting this initial research, we hope to both gain valuable insight into our system of study while also improving our methodology for extensions to larger and more complex reactive systems. We anticipate that developing these methods will soon manifest a new, generalised framework for simulating reactions in liquids and at interfaces, which will prove important in synthetic chemistry for elucidating new pathways, optimal reaction conditions, and obtaining new insight into the fundamental principles governing reactive events.

Who might benefit from this research? How might they benefit from this research?

Students
(a) The major beneficiaries of the CDT will, of course, be the students that train on the program. They will be equipped with a set of skills that will be highly desirable in the organic molecule making industries. Although the proposal is directing towards a need in the pharmaceutical industry, the training and research skills are totally transferable to industries like the argochemical sector (this is an almost seamless transition as the nature of the needs are near identical to that of pharma) but also the fine chemicals industries, CRO's who serve all of these industries. With some adaptation of the skills accrued then the students will also be able to apply their knowledge to problems in the materials industries, like polymers, organic electronics and chemical biology.

(b) Synthesis will also be evolving in academia and students equipped with skills in digital molecular technologies will be at a significant advantage in being apply to implement the skills acquired while training on the CDT. These students could be the rising stars of academia in 10 years time.

(c) The non-research based training will benefit the students by providing a set of transferable skills that will see them thrive in any chosen career.

(d) The industry contacts that will be generated from the variety of interactions planned in the CDT will give students both experience and insight into the machinations of the industrial sector, helping them to gain a different training experience (form industry taught courses) and hands on experience in industrial laboratories.

(e) All student in UCAM will be able to benefit in some way form the CDT. Training courses will not be restricted to CDT students (only courses that require payment will be CDT only, and even then, we will endeavour to make additional places available for non-CDT students). The overall standard of training for all students wil be raised by a CDT, meaning that benefit will be realised across the students of the associated departments. In additional, non CDT students can also be inspired by the research of the CDT and can immerse new techniques into their own groups.

Academic researchers in related fields (PIs)
(a) new research knowledge that results from this program will benefit PIs in UCAM and across the academic community. All research will be pre-competitive, with any commercial interests managed by Cambridge Enterprise

(b) a change in mnidset of how synthetic research is carried out

(c) new collaborations will be generated withing UCAM, but also externally on a national and international level.

(d) better, more closely aligned, interactions with industry as a result of knowledge transfer

(e) access to outstanding students

Broader public
(a) in principle, more potential medicines could be made available by the research of this CDT.

Economy
(a) a new highly skilled workforce literate in disciplines essential to industry needs will be available
(b) higher productivity in industry, faster access to new medicines
(c) spin out opportunities will create jobs and will stimulate the economy
(d) automation will not remove the need for skilled people, it will allow the researchers to think of solutions to the problems we dont yet understand leading to us being able to discover solutions faster