This is the draft agenda for the conference. We are still working with our speakers to schedule all of the talks, anything that has not been finalised has [Draft Slot] written next to it,

Day 1 – Tuesday 1st March

Main ConferencePhysical & Virtual AttendeesChilworth Manor / Online
10:30 – 11:00Registration & CoffeeRegistration Desk
11:00 – 12:30Session 1: AI4SD & Associated Networks – Session Chairs: Physical: Professor John Overington (ExScientia), Virtual: Dr Samantha Kanza & Dr Colin Bird (University of Southampton)Coach House / Online
– 11:00 – 11:30Welcome & AI4SD Network RetrospectiveProfessor Jeremy Frey
(University of Southampton)
– 11:30 – 11:45Introducing the Future Blood Testing NetworkDr Weizi (Vicky) Li
(University of Reading)
– 11:45 – 12:00RSC CICAG “Who we are, what we do and what we are planning”Dr Chris Swain
(Cambridge MedChem Consuting)
– 12:00 – 12:30Equality, Diversity & Inclusion in Networks: Developing your inclusive approachDebra Fearnshaw
(University of Nottingham)
12:30 – 13:20Lunch & NetworkingCoach House
13:20 – 14:50Session 2: Chemistry, Modelling, Machines and Medicine – Session Chairs: Physical: Dr Nessa Carson (Syngenta), Virtual: Dr Samantha Kanza & Dr Colin Bird (University of Southampton)Coach House / Online
– 13:20 – 13:50Translating innovations out of the lab and into the clinic: the importance of data curation, AI and ML?Dr Jennifer Hiscock (University of Kent) &
Thomas Allam (University of Southampton)
– 13:50 – 14:20AI and multi-omics discovery science: A case study in understanding ageing at a systems levelDr Janna Hastings
(EFPL/UNIL & UCL)
– 14:20 – 14:50 Inference from Medical Images: Subspaces for Low Data RegimesProfessor Mahesan Niranjan
(University of Southampton)
14:50 – 15:10Tea, Coffee & NetworkingCoach House / Online
15:10 – 17:00Session 3: AI, ML & The Future – Session Chairs: Physical: Dr Simone Vannuccini (University of Sussex), Virtual: Dr Samantha Kanza & Dr Colin Bird (University of Southampton)Coach House / Online
– 15:10 – 15:30Reinforcement Learning MethodsDr Stephen Gow
(University of Southampton)
– 15:30 – 15:50Outlier Detection in Scientific DataDr Jo Grundy
(University of Southampton)
– 15:50 – 16:15Cross-architecture tuning of quantum devices faster than human expertsDr Natalia Ares
(University of Oxford)
– 16:15 – 17:00Future Panel – Where do we go from here?Dr Mercedes Arguello Castelerio (University of Southampton), Professor Jeremy Frey (University of Southampton), Professor John Overington (ExScientia), Professor Mahesan Niranjan (University of Southampton), Dr Colin Bird (University of Southampton)
17:00 – 17:05Collect Room KeysCoach House / Online
Evening ActivitiesPhysical Attendees OnlyLord Selborne Suite / Coach House
17:30 – 18:30Drinks ReceptionLord Selborne
18:30 – 19:00Jazz as a Social MachineDr Thomas Irvine (University of Southampton)
19:00 – 19:30The Exquisite Corpse of AI (Consequences) Musical Performance – Dr Drew Crawford (University of Southampton)Coach House
19:30 – 22:00Buffet DinnerCoach House

Day 2 – Wednesday 2nd March

Morning ActivitiesPhysical Attendees OnlyChilworth Manor
07:00 – 09:00BreakfastHotel Restaurant
09:00 – 09:15Tea & CoffeeCoach House
Main ConferencePhysical & Virtual AttendeesCoach House / Online
09:15 – 10:45Session 4: AI in Chemistry & Materials – Session Chairs: Physical: Professor Tim Albrecht (University of Birmingham), Virtual: Dr Samantha Kanza & Dr Colin Bird (University of Southampton)Coach House / Online
– 09:15 – 09:45Interpretable Machine Learning for Materials’ Design and CharacterisationDr Keith Butler
(STFC)
– 09:45 – 10:15AI and optimisation in Computational ChemistryDr Grant Hill
(University of Sheffield)
– 10:15 – 10:30Discovery of Synthesisable Organic MaterialsSteven Bennett
(Imperial College London)
– 10:30 – 10:45Automated Rational Design of Metal-Organic PolyhedraDr Aleksandar Kondinski
(University of Cambridge)
10:45 – 11:10Tea, Coffee & NetworkingCoach House / Online
11:10 – 12:30Session 5: Opacity & Explainable AI – Session Chairs: Physical: Dr Jo Grundy (University of Southampton), Virtual: Dr Samantha Kanza & Dr Colin Bird (University of Southampton)Coach House / Online
– 11:10 – 11:40Interpreting Opacity: understanding gaps in our explanations of artificial neural networksDr Will McNeill
(University of Southampton)
– 11:40 – 12:30Panel on Explainable AIDr Louise Dennis (University of Manchester), Dr Will McNeill (University of Southampton), Professor Mahesan Niranjan (University of Southampton), Professor Carlos Zednik (Eindhoven University of Technology)
12:30 – 13:20Lunch & NetworkingCoach House
13:20 – 14:50Session 6: AI & Molecules – Session Chairs: Physical: Dr Keith Butler (STFC), Virtual: Dr Samantha Kanza & Dr Colin Bird (University of Southampton)Coach House / Online
13:20 – 13:50Event detection in single-molecule data – how to find molecular signatures without (too many) prior assumptions Professor Tim Albrecht
(University of Birmingham)
13:50 – 14:20Making sense of highly flexible molecular simulations: Where AI can help and where not Dr Christof Jager
(University of Nottingham)
14:20 – 14:50Physically-inspired deep learning of electronic structure for the design of tailormade functional moleculesDr Reinhard Maurer
(University of Warwick)
14:50 – 15:10Tea, Coffee & NetworkingCoach House / Online
15:10 – 15:55Session 7 – AI & Crystals – Session Chairs: Physical: Dr Nicola Knight
(University of Southampton)
, Virtual: Dr Samantha Kanza & Dr Colin Bird (University of Southampton)
Coach House / Online
15:10 – 15:40Learning from less than perfect crystalsDr James Cumby
(University of Edinburgh)
15:40 – 15:55The Crystal Isometry PrincipleDr Vitaliy Kurlin
(University of Liverpool)
15:55 – 17:15Session 8 – Sponsor Talks – Session Chairs: Physical: Dr Chris Swain (Cambridge MedChem Consuting), Virtual: Dr Samantha Kanza & Dr Colin Bird (University of Southampton)Coach House / Online
15:55 – 16:15AI Insights from Billions of Dollars of Ready-Cleaned DataDr Will Bowers
(Dotmatics)
16:15 – 16:35Open Access Publishing & Open DataAlexander Whiteside
(Digital Discovery RSC)
16:35 – 16:55Sharing Data Science Solutions Across Domains via PatternsDr Sarah Callaghan
(Patterns)
16:55 – 17:15Predictive Retrosynthesis in SciFindernDr Gary Gustafson
(CAS)
17:45 – 22:00Evening Activities – Physical Attendees OnlyLord Selborne / Coach House
17:45 – 19:00Exhibition, Networking & Drinks ReceptionLord Selborne
19:00 – 19:30Lecture About Listening to Music – Laurent Estoppey (saxophone), Antoine Françoise (synthesiser) & Matthew Shlomowitz (lecturer)Coach House
19:30 – 22:00Formal Conference Dinner Coach House

Day 3 – Thursday 3rd March

Morning ActivitiesPhysical Attendees OnlyChilworth Manor
07:00 – 09:15BreakfastHotel Restaurant
09:15 – 09:30Tea & CoffeeCoach House
Main ConferencePhysical & Virtual AttendeesCoach House / Online
09:30 – 12:10Session 9: Digital Needs of the Scientific Community – Session Chairs: Physical: Dr Sarah Callaghan
(Patterns), Virtual: Dr Samantha Kanza & Dr Colin Bird (University of Southampton)
Coach House / Online
– 09:30 – 10:00Physical Sciences Data Infrastructure: shaping the physical sciences roadmapProfessor Simon Coles &
Dr Nicola Knight
(University of Southampton)
– 10:00 – 10:30Development of a full stack for digital R&D in chemistry and chemical process development Professor Alexei Lapkin
(University of Cambridge)
– 10:30 – 11:00AI standardization to enable digital developmentEmelie Bratt
(BSI)
– 11:00 – 11:20Tea, Coffee & NetworkingCoach House / Online
– 11:20 – 12:10Digital Needs of the Scientific Community PanelDr Nessa Carson (Syngenta), Professor Simon Coles (University of Southampton), Dr Janna Hastings (EFPL/UNIL & UCL), Professor Alexei Lapkin (University of Cambridge), Dr Nicola Richmond (GSK), Dr Chris Swain (Cambridge MedChem Consuting)
12:10 – 13:00Lunch & NetworkingCoach House
13:00 – 15:20Session 10: Network Projects & Initiatives – Session Chairs: Physical: Professor Jeremy Frey (University of Southampton), Virtual: Dr Nicola Knight & Dr Dr Colin Bird (University of Southampton)Coach House / Online
13:00 – 13:45AI4SD & IoFT AI for Ethics Working Group
Introducing the Working Group & Our Methodologies: Moral IT Cards & Design Fiction
Dr Samantha Kanza (University of Southampton),
Dr Naomi Jacobs (Lancaster University),
Dr Peter Craigon (University of Nottingham)
13:45 – 14:00Harnessing advanced algorithms to enable the automated optimisation of telescoped chemical reactions; Performance directed self-optimisation of bimetallic nanoparticle catalystsDr Thomas Chamberlain
(University of Leeds)
14:00 – 14:15High-throughput generation of chemical isomers for the development of molecular models of biocrude oilsDr Francisco Martin-Martinez
(Swansea University)
14:15 – 14:30Curated large inorganic datasets of Reconnected InChI, InChI and IUPAC name.Thomas Allam
(University of Southampton)
14:30 – 14:45Making music with automated processes and AI for the AI3SD NetworkMubin Kazmi
(University of Southampton)
14:45 – 15:00Bayesian Optimisation in ChemistryRubaiyat Khondaker
(University of Cambridge)
15:00 – 15:15The Summer School, but not as we know it!Dr Martin Elliott
(Kings College London)
15:15 – 15:20Wrap UpProfessor Jeremy Frey
(University of Southampton)
15:20 – 15:30Tea, Coffee & NetworkingCoach House / Online
15:30 – 17:00AI4SD Network+ Advisory Board MeetingFor AB Members Only.