Data-driven discovery in the chemical sciences Faraday Discussion

10 - 12 September 2024, Oxford, United Kingdom

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Please be aware that the 九州影院 will never ask you to register for an event, or to book accommodation, by phone or email. Registrations for RSC events are handled via our usual online booking system. Whilst we do sometimes work with accommodation providers in order to facilitate hotel bookings, they would never approach you in the first instance. If we are working with accommodation providers for this event, their contact details will be in the 鈥楢ccommodation鈥� section of this webpage. If you are unsure if an email regarding event registration or accommodation has come from us please contact us and do not provide any credit card details or personal information. All official RSC emails end with 鈥淍rsc.org鈥� only.

Introduction

Welcome

Join us in Oxford in September 2024 for this addition to our Faraday Discussion series. With over a century of history and more than 300 meetings, Faraday Discussions have been at the forefront of the physical sciences and many Discussions have become landmark meetings in their field.

This Discussion will focus on the increasingly central role of big data, machine learning, and artificial intelligence in the chemical sciences. We aim to critically discuss these topics, and to explore the question how data can enable new discoveries in chemistry, now and in the future.

We are particularly aiming to bring together different communities within chemistry 鈥� materials and molecular, in both academic and industrial research. The meeting sessions will combine different viewpoints and strive to foster new connections, ideas, and research directions.

On behalf of our committee, we very much look forward to welcoming you to Oxford.

Volker Deringer and Fernanda Duarte
Committee Co-Chairs

Why attend?

Find out more about Faraday Discussions in the video and FAQ 鈥� see useful links above.

A unique conference format that prioritises discussion
At a Faraday Discussion, the primary research papers written by the speakers are distributed to all participants before the meeting 鈥� ensuring that most of the meeting is devoted to discussing the latest research.

This provides a genuinely collaborative environment, where discussion and debate are at the foreground. All delegates, not just speakers, are invited to make comments, ask questions, or present complementary or contradictory measurements and calculations.

An exciting programme of talks 鈥� and more
Take part in a well-balanced mix of talks, discussion, poster sessions and informal networking, delivered by our expert events team. You can explore the full programme in the downloadable files above 鈥� whether you鈥檙e attending in-person or online, every minute provides an opportunity.

The conference dinner, included in the registration fee, contains the Marlow Cup ceremony: a unique commemoration of past Faraday Discussion organisers that is sure to encourage further discussions over dinner.

In-depth discussion with leaders in the field
World-leading and established researchers connect with each other and early-career scientists and postgraduate students to discuss the latest research and drive science forwards. It鈥檚 a unique atmosphere 鈥� and challenging others to get to the heart of the problem is encouraged!

Your contributions, published and citable
A citable record of the discussion is published in the Faraday Discussions journal, alongside the research papers. Questions, comments and remarks become a valuable part of the published scientific conversation, and every delegate can make a major contribution.

Discover Oxford
The Discussion will take place at Trinity College, University of Oxford, in the centre of Oxford and its historic attractions. Step out to explore this University city while you鈥檙e here 鈥� or stay a few extra days to explore the city and the surrounding area.

Themes

The Discussion will involve four central themes 鈥� each focused on different aspects of chemical "discovery", and each aiming to promote the exchange of ideas between the molecular and materials communities:

Discovering chemical structure
Data-driven modelling of chemical structure, including the development of accurate interatomic potentials, data-driven structure prediction, generative models for molecules, and related themes.

Discovering structure鈥損roperty correlations
The role of data-driven techniques in establishing structure鈥損roperty correlations. This session will focus on the 鈥渓earning鈥� of relevant properties and the development of predictive and explainable AI approaches for chemistry.

Discovering trends in big data
Progress and challenges in molecular and materials representations, data generation, handling, and sharing. This session will also consider how open data (e.g., findable, accessible, interoperable, and re-usable, FAIR) principles can be efficiently and practically implemented in the chemical sciences

Discovering synthesis targets
Data-driven approaches to translate computational predictions into the identification and realisation of new synthesis targets. Understanding the potential and limitations of AI to optimise reactions, predict reaction scope, and potential synthesisability.

Useful links

Faraday Discussion meetings FAQs Find out more about these unique meetings

Downloads

Speakers

Claudia Draxl, Humboldt-Universität zu Berlin, Germany

Claudia Draxl is Einstein Professor at the Humboldt-Universität zu Berlin. Her research interests cover theorectical concepts and methodology to get insight into a variety of materials and their properties. She is developer of the all-electron full-potential package exciting, implementing density-functional theory (DFT) and methods beyond, with a focus on theoretical spectroscopy. A recently devloped package is the cluster-expansion code CELL. Actual research projects concern organic/inorganic hybrid structures, wide-gap oxides, thermoelectricity, solar-cell materials, film growth, excitation dynamics, and more. She is the chairperson of of the consortium FAIRmat (https://fair-di.eu/fairmat), which develops NOMAD, an open-access library of materials data (Novel Materials Discovery, https://nomad-lab.eu). Based on this, her data-driven research aims at finding structure in Big Data of materials science.

Kim Jelfs, Imperial College London, United Kingdom

Prof. Kim Jelfs is a Professor in the Department of 九州影院 at Imperial College. Her group specialises in the use of computer simulations to assist in the discovery of supramolecular materials, particularly porous materials and organic electronics. Her research includes the development of open-source software to automate the assembly and testing of materials, with the application of artificial intelligence techniques including an evolutionary algorithm and machine learning.

Miriam Mathea, BASF, Germany

Miriam studied pharmacy at the University of Technology Braunschweig. After her diploma thesis in the are of biochemistry she joined the group of Prof. Knut Baumann in 2013 for her PhD studies in the field of Cheminformatics. She worked on class-probability estimation of machine learning methods and their influence on applicability domain estimation. In 2017 Miriam joined BASF as computational toxicologist where she worked on several projects related to (eco)-toxicological profiling of compounds, physico-chemical property and bioactivity prediction. In addition she worked on synthesis planning and de-novo molecule design projects. Miriam is currently leading the Cheminformatics team at BASF.

Chris Pickard, University of Cambridge, United Kingdom

Chris Pickard is the inaugural Sir Alan Cottrell Professor of Materials Science in the Department of Materials Science and Metallurgy, University of Cambridge.

Previously he was Professor of Physics, University College London, and Reader in Physics, University of St Andrews. He has held EPSRC Advanced and Leadership Research Fellowships, and a Royal Society Wolfson Research Merit Award.

He is a lead developer of the widely used CASTEP computer code, and introduced both the GIPAW approach to the prediction of magnetic resonance parameters and Ab Initio Random Structure Searching (AIRSS). CASTEP has provided a significant source of licencing income for Cambridge Enterprise for over 20 years, while his AIRSS software is freely available through an open-source license.

In 2015 he won the Rayleigh Medal and Prize of the Institute of Physics, awarded for distinguished research in theoretical, mathematical or computational physics.

Aron Walsh, Imperial College London, United Kingdom

Aron Walsh holds the Chair of Materials Design at Imperial College London. His research combines technique development and applications at the interface between solid-state chemistry and physics. He was awarded the EU-40 prize from the Materials Research Society for his work on the theory of solar energy materials, and the Corday-Morgan Prize for his contributions to computational chemistry. He is an Associate Editor for the Journal of the American Chemical Society covering energy materials and artificial intelligence.

Alan Aspuru-Guzik, Introductory lecturer University of Toronto, Canada
Andy Cooper, Closing speaker University of Liverpool, United Kingdom
Heather Kulik MIT, United States

Abstract Submission

Abstract submission is now closed

Oral Abstracts

A full research paper containing new unpublished results always accompanies oral presentations at Faraday Discussions.
Papers must be submitted by 7 May 2024 and be full research papers with a significant amount of new, unpublished work. The research papers are reviewed upon submission and are sent to all delegates 4 weeks before the meeting so they can be read in advance. At the meeting the presenting author is allowed five minutes to highlight the main points of their paper, and the rest of the time is for discussion. The discussion is recorded and will be published alongside the research paper in the Faraday Discussion Volume.

Poster Abstracts

Submit your poster abstract by 1 July 2024. Posters are displayed throughout the meeting and a poster session is held on the first evening. Poster Prizes will be awarded to the best poster presented by a student at the conference.

Additional Information

Authors will be notified of the outcome of the review process within about 6 weeks of the submission deadline. The abstracts should be no longer than one A4 page in portrait layout. Please ensure you provide the details of the presenting author and indicate whether you are submitting an abstract for oral or poster presentation

Registration

In-person registration includes:

Attendance at all scientific sessions
Attendance at the poster session
Refreshments throughout the meeting and lunch on all three days
Attendance at the poster drinks reception on 10 September
Attendance at the conference dinner on 11 September
Access to all journal paper pdf “pre-prints” before the meeting
Access to recordings of all scientific sessions post-event
For full paying delegates, a copy of the Faraday Discussion journal volume, issued approximately 5 months after the meeting, containing all papers presented at the meeting and accompanying discussion comments. Student delegates may purchase a copy of the volume at less than half price, during the registration process or on site at the meeting.

Please note accommodation is not included in the registration fee.

All prices quoted do not include VAT, which is added during registration at the prevailing rate in the UK

	Early bird	Standard
RSC member*	£415 +VAT	£465 +VAT
Non-member**	£530 +VAT	£580 +VAT
Student RSC member***	£205 +VAT	£255 +VAT
Student non-member***	£255 +VAT	£305 +VAT
Accompanying person	£125 +VAT	£125 + VAT

Virtual registration includes:

鈥婰ive access to all scientific sessions
Access to all journal paper pdf “pre-prints” before the meeting
Access to recordings of all scientific sessions post-event

All prices quoted do not include VAT, which is added during registration at the prevailing rate in the UK

	Standard
RSC member*	£130 +VAT
Non-member**	£155 +VAT
Student RSC member*	£70 +VAT
Student non-member*	£95 +VAT

A copy of the Faraday Discussion journal volume containing papers presented at the Discussion (issued approximately 5 months after the meeting) is not included in the virtual registration fee. Delegates may purchase a copy of the volume at less than half price, during the registration process or on site at the meeting.

RSC members and student RSC members

If you are a 九州影院 member and wish to register for this meeting, please select the member option on the online registration page. You will need to enter your membership number.

Non-member and student non-members

For non-member registrants, affiliate membership of the 九州影院 until the end of 2024 is available; the affiliate membership application will be processed and commence once the registrant has attended the event.

Student delegates

In order to encourage undergraduate or postgraduate students to attend the Discussion, a reduced conference fee is available for students. This fee applies to those undertaking a full-time course for a recognised degree or a diploma at a university or equivalent institution.

A copy of the Faraday Discussion journal volume containing papers presented at the Discussion (issued approximately 5 months after the meeting) is not included in the student registration fee. Students may purchase a copy of the volume at less than half price, during the registration process or on site at the meeting.

Accompanying person

If you would like to bring a guest to the conference, this can be done during the registration process. There will be an additional charge which will include all lunches, refreshments and the conference dinner. The fee does not include attendance at any scientific sessions, journal paper pre-prints or the journal volume.

Accessibility

The 九州影院 is keen to encourage and enable as many people as possible to attend our events, to benefit from the networking opportunities and the chance to hear talks from leaders in the field. If you would like to discuss accessibility, please contact us to discuss your requirements so that we can enable your attendance.

Terms and Conditions for Events run by the 九州影院

Deadlines

Bursaries

Researcher Development and Travel Grants

If you are an RSC Member and you are one of the following

A PhD student;
An academic researcher within 10 years of completion of a PhD (including postdoctoral researchers);
Working in the industry within 10 years of leaving full-time education or;
A technician within 10 years of leaving full-time education.

You can apply for up to £500 to support your participation in this event.Please note it is not necessary to have confirmation of abstract acceptance before applying for a Researcher Development and Travel Grant and we encourage you to apply as early as possible. This Grant is open for 11 months of the year – January to November.

Applicants must apply for activities occurring at least 2 months from the end of your application month. Please see the website for up-to-date information on eligibility, how to apply and submission deadlines.

Researcher Development and Travel Grants can be applied for in addition to Grants for Carers and Assistance Grants.

Grants for Carers

With our Grants for carers, you can apply for up to £1,200 per year to help you attend a chemistry-related meeting, conference or workshop or a professional development event. This money would be used to cover any additional costs you incur, paying for care that you usually provide. Please visit the website for further information and eligibility criteria.

Accessibility grants

With our Accessibility grants, you can apply for up to £1,200 per year to help with the cost of specific support to attend a chemistry-related meeting, conference, workshop or professional development event. This support might be any form of equipment, service, or other personal expense associated with meeting your access needs.

Useful links

Sponsorship & supporting organisations

There are opportunities available to become a Faraday Discussion sponsor and exhibitor, as well as poster session and abstract book advertising options. A sponsorship menu document is available to download from this page with more details and prices.

If you would like more information about sponsoring the 2024 Faraday Discussion series, please contact the Commercial Sales Department at the 九州影院 on advertising@rsc.org Sponsorship Menu

Venue

Trinity College

Trinity College, Broad Street, Oxford, OX1 3BH , United Kingdom

Downloads

Trinity College map

Accommodation

Rooms are now fully booked at Trinity college. However, there is currently availability on Speedybooker at other local Colleges/city venues.

Oxford University accommodation Other accommodation available at Oxford.

Committee

Contact information

九州影院

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