F O NH O O NH NH O NH CHEMICAL SCIENCEO SYMPOSIUM 2020 O How can machine learning and autonomy accelerate chemistry? 29 – 30 SeptemberF 2020 Online event O O NH NH O O NH O O NH O Fundamental questions Elemental answersNH F O Meeting Information Meeting Information Chemical Science Symposium 2020: How can machine learning and autonomy accelerate chemistry? is organised and hosted online by the Royal Society of Chemistry. This e-book contains abstracts of the posters presented at the Chemical Science Symposium 2020. All abstracts are produced directly from typescripts supplied by authors. Copyright reserved. All sessions, including the posters, are available to access via the virtual lobby. Further information on how to join the meeting and best practice for an online event is detailed in the joining instructions. Networking sessions There will be regular breaks throughout the meeting for socialising, networking and continuing discussions started during the scientific sessions. During the networking sessions you will be able to join existing networking rooms or initiate one-to-one chats. Existing networking rooms will be visible from the virtual lobby. To create a one-to-one chat, simply click on the name of the person you would like to speak to and select if you would like to have a private or public conversation. For a public conversation, other delegates can join your chat room. On the web version, you can only be in one session at a time (this includes networking rooms). Posters Posters have been numbered consecutively. The posters will be available to view throughout the discussion by clicking on the link in the virtual lobby. The dedicated poster session will take place on 29 September 16:00 – 17:30 30 September 13:20 – 14:05 During these times, the presenters will be available for live chat and outside of these times, a direct message can be sent to the authors and they can respond when available. Networking at the Chemical Science Symposium One of the primary aims of the Chemical Science symposia series is to act as a platform to bring researchers together with the intention of facilitating the sharing of knowledge and experience and to provide opportunities for delegates to both strengthen existing connections and forge new ones. We strongly encourage you to connect throughout the symposium. In addition to general networking opportunities, we have also created some optional discussion sessions and breakout rooms where you can meet and interact with our speakers, editors and members of RSC staff. Meet our speakers – a chance for general networking with our speakers Meet our Chemical Science Editors – a chance for networking with some of the Chemical Science Editorial Board and team in the Editorial Office. This would be a great opportunity to talk with our team about what they look for in a paper, the peer review process or to discuss publishing in general. RSC Digital Futures – In September 2019, we held our first Strategic Advisory Forum, inviting 14 experts from different scientific fields and sectors to discuss the long-term promise of and concerns about the use of data and digital technologies for scientific discovery. The output of this Forum was published earlier this year as our Digital Futures Report. We are looking to continue this discussion with you at the Chemical Science symposium. A breakout room will be open throughout the meeting where we are asking you to share your thoughts on the tools and techniques that can be used within the chemical sciences to solve new problems and what the future challenges may be. Your comments will be summarised during the closing remarks and will feature in a blog post following the meeting. We will also hold a chat-based discussion session, hosted by our Co-Chairs Andrew Cooper and Alan Aspuru- Guzik where we invite you to share your experiences. RSC Technology: Author Experience Project Get to know more about our exclusive products and services. Discover more about how our manuscript tracker and submission system can make the publication process smoother for you. A breakout room will be open throughout the meeting where you can watch a short presentation on these author tools. We also ask delegates to give feedback on these tools via some interactive polls. Some of the team behind the development of these products and services – our User Experience Researcher Sara Braganca User Experience Designer Ian Parry - will also host a discussion session during the symposium. Discover more about how the RSC develops the solutions that are available to you and let us know about any ideas of feedback you may have for us. We really want to hear your thoughts on your experiences with the publishing process. Finally, help shape new and exclusive RSC products and services. Join our one-to-one sessions and speak to Sara and Ian about our new ideas. You will be able to be one of the first ones to see new features and comment on them. To sign-up to a one-to-one session, please email them in advance of the meeting at userexperience@ rsc.org or connect with Sara Braganca or Ian Parry during the meeting in the InEvent conferencing software to arrange a suitable time. For reference, the schedule of these networking sessions is as follows: Networking sessions, 29th September 13:00-17:30 RSC Digital Futures: Breakout Room & Discussion Session 13:00-17:30 RSC Technology: Author Experience Breakout Room 13:00-17:30 Poster Session 1 16:00-16:30 Meet the Speakers: G. Day, K. Thurow & J. Schrier 16:00-16:30 Meet the Industry Speakers: J. Becker & M. J. Nieves Remacha 16:30-17:00 Meet our Chemical Science Editors Networking Sessions, 30th September 12:00-14:05 RSC Digital Futures: Breakout Room 12:00-14:05 RSC Technology: Author Experience Breakout Room & Discussion Session 13:35-14:05 Meet the Speakers: L. Cronin, J. Cole & Y. Jung 12:00-15:45 Poster Session 2 Introduction Dear Colleagues, A warm welcome to our Chemical Science Symposium for 2020, the second in our symposia series. Under the banner of our flagship journal, Chemical Science, we are shining a spotlight on cutting-edge chemistry research and giving it the sort of attention that drives scientific progress. While the ongoing COVID-19 pandemic has moved this symposium from our historical home in London, Burlington House, to a virtual setting, our connection with the Chemical Science community remains as strong as always. As with the previous iteration of this symposium, we encourage strong participation from early career scientists and future leaders, who will be the future of this discipline. So we are dedicating significant time in the programme to our poster and networking breaks. The Chemical Science Symposium provides a way for our wider community to regularly stay in touch with the journal editors and fellow researchers across a broad range of topics in the chemical sciences. It is also a great way of staying up to date with what’s happening in the journal, from technical developments to the most exciting research coming your way in the future, and we’ll providing more details through breakout sessions in the networking breaks. The focus of this Symposium is the acceleration of chemistry through automation and machine learning. This topic was the focus of the Royal Society of Chemistry’s first Strategic Advisory Forum, held in September 2019, the results of which were recently published as our Digital Futures report (http://rsc.li/digital-futures). Advances in artificial intelligence, robotics and automation technologies, machine learning and modelling and simulation are revolutionising scientific discoveries, allowing scientists to advance their research at an unprecedented rate. Using these techniques and methods, researchers are able to gather results quicker and analyse complex data more efficiently. Each of the speakers in this symposium is an international expert in their area of research, with the topics covered demonstrating the applicability of this topic to a diverse range of problems in the chemical sciences. The speakers will describe the application of machine learning and automation to materials design and the discovery of new materials and drugs, the role of self-driving laboratories for molecular synthesis and the utilisation of these techniques within industry. We hope that the lectures and poster presentations will stimulate the exchange of ideas and experiences between all participants, setting a strong platform for discussion. As such we strongly encourage delegates to raise questions to our speakers and poster presenters during the discussion sessions and throughout our dedicated poster and networking breaks as well. We’d like to thank each of the speakers, poster presenters and participants for all their contributions. Again welcome to what promises to be an exciting symposium. We hope that this event will act as a springboard for future activities and that it will help in fostering new research collaborations. Professor Alán Aspuru-Guzik Professor Andrew Cooper Dr May Copsey University of Toronto University of Liverpool Royal Society of Chemistry Associate Editor, Editor-in-Chief, Executive Editor, Chemical Science Chemical Science Chemical Science Committee Invited Speakers Alán Aspuru-Guzik (Co-Chair), Jill Becker University of Toronto, Canada Kebotix, United States Andrew Cooper (Co-Chair), Jacqueline Cole University of Liverpool, United Kingdom University of Cambridge, United Kingdom Luis M Campos, Lee Cronin Columbia University, United States University of Glasgow, United Kingdom Kim E Jelfs, Graeme Day Imperial College London, United Kingdom University of Southampton, United Kingdom Andrei Yudin, Yousung Jung University of Toronto, Canada KAIST, South Korea María José Nieves Remacha Eli Lilly and Company, Spain Joshua Schrier Fordham University, United States Kerstin Thurow University of Rostock, Germany O NH O O NH O Programme CHEMICAL SCIENCE SYMPOSIUM 2020 How can machine learning and autonomy 29 – 30 September 2020 accelerate chemistry? Online event Day 1 (Times given for UK BST) 13:00 Welcome and introduction to day 1 Session 1: Chair - Alán Aspuru-Guzik University of Toronto, Canada Efficient exploration of solid state chemical space using machine 13:10 learning Inv.