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 Conference | Physical & Virtual Attendees | Chilworth Manor / Online |
| 10:30 – 11:00 | Registration & Coffee | Registration Desk |
| 11:00 – 12:30 | Session 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 – 11:30 | Welcome & AI4SD Network Retrospective | Professor Jeremy Frey (University of Southampton) |
| – 11:30 – 11:45 | Introducing the Future Blood Testing Network | Dr Weizi (Vicky) Li (University of Reading) |
| – 11:45 – 12:00 | RSC CICAG “Who we are, what we do and what we are planning” | Dr Chris Swain (Cambridge MedChem Consuting) |
| – 12:00 – 12:30 | Equality, Diversity & Inclusion in Networks: Developing your inclusive approach | Debra Fearnshaw (University of Nottingham) |
| 12:30 – 13:20 | Lunch & Networking | Coach House |
| 13:20 – 14:50 | Session 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 – 13:50 | Translating 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 – 14:20 | AI and multi-omics discovery science: A case study in understanding ageing at a systems level | Dr Janna Hastings (EFPL/UNIL & UCL) |
| – 14:20 – 14:50 | Inference from Medical Images: Subspaces for Low Data Regimes | Professor Mahesan Niranjan (University of Southampton) |
| 14:50 – 15:10 | Tea, Coffee & Networking | Coach House / Online |
| 15:10 – 17:00 | Session 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 – 15:30 | Reinforcement Learning Methods | Dr Stephen Gow (University of Southampton) |
| – 15:30 – 15:50 | Outlier Detection in Scientific Data | Dr Jo Grundy (University of Southampton) |
| – 15:50 – 16:15 | Cross-architecture tuning of quantum devices faster than human experts | Dr Natalia Ares (University of Oxford) |
| – 16:15 – 17:00 | Future 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 – 17:05 | Collect Room Keys | Coach House / Online |
| Evening Activities | Physical Attendees Only | Lord Selborne Suite / Coach House |
| 17:30 – 18:30 | Drinks Reception | Lord Selborne |
| 18:30 – 19:00 | Jazz as a Social Machine | Dr Thomas Irvine (University of Southampton) |
| 19:00 – 19:30 | The Exquisite Corpse of AI (Consequences) Musical Performance – Dr Drew Crawford (University of Southampton) | Coach House |
| 19:30 – 22:00 | Buffet Dinner | Coach House |
Day 2 – Wednesday 2nd March
| Morning Activities | Physical Attendees Only | Chilworth Manor |
| 07:00 – 09:00 | Breakfast | Hotel Restaurant |
| 09:00 – 09:15 | Tea & Coffee | Coach House |
| Main Conference | Physical & Virtual Attendees | Coach House / Online |
| 09:15 – 10:45 | Session 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 – 09:45 | Interpretable Machine Learning for Materials’ Design and Characterisation | Dr Keith Butler (STFC) |
| – 09:45 – 10:15 | AI and optimisation in Computational Chemistry | Dr Grant Hill (University of Sheffield) |
| – 10:15 – 10:30 | Discovery of Synthesisable Organic Materials | Steven Bennett (Imperial College London) |
| – 10:30 – 10:45 | Automated Rational Design of Metal-Organic Polyhedra | Dr Aleksandar Kondinski (University of Cambridge) |
| 10:45 – 11:10 | Tea, Coffee & Networking | Coach House / Online |
| 11:10 – 12:30 | Session 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 – 11:40 | Interpreting Opacity: understanding gaps in our explanations of artificial neural networks | Dr Will McNeill (University of Southampton) |
| – 11:40 – 12:30 | Panel on Explainable AI | Dr 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 – 13:20 | Lunch & Networking | Coach House |
| 13:20 – 14:50 | Session 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 – 13:50 | Event detection in single-molecule data – how to find molecular signatures without (too many) prior assumptions | Professor Tim Albrecht (University of Birmingham) |
| 13:50 – 14:20 | Making sense of highly flexible molecular simulations: Where AI can help and where not | Dr Christof Jager (University of Nottingham) |
| 14:20 – 14:50 | Physically-inspired deep learning of electronic structure for the design of tailormade functional molecules | Dr Reinhard Maurer (University of Warwick) |
| 14:50 – 15:10 | Tea, Coffee & Networking | Coach House / Online |
| 15:10 – 15:55 | Session 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 – 15:40 | Learning from less than perfect crystals | Dr James Cumby (University of Edinburgh) |
| 15:40 – 15:55 | The Crystal Isometry Principle | Dr Vitaliy Kurlin (University of Liverpool) |
| 15:55 – 17:15 | Session 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 – 16:15 | AI Insights from Billions of Dollars of Ready-Cleaned Data | Dr Will Bowers (Dotmatics) |
| 16:15 – 16:35 | Open Access Publishing & Open Data | Alexander Whiteside (Digital Discovery RSC) |
| 16:35 – 16:55 | Sharing Data Science Solutions Across Domains via Patterns | Dr Sarah Callaghan (Patterns) |
| 16:55 – 17:15 | Predictive Retrosynthesis in SciFindern | Dr Gary Gustafson (CAS) |
| 17:45 – 22:00 | Evening Activities – Physical Attendees Only | Lord Selborne / Coach House |
| 17:45 – 19:00 | Exhibition, Networking & Drinks Reception | Lord Selborne |
| 19:00 – 19:30 | Lecture About Listening to Music – Laurent Estoppey (saxophone), Antoine Françoise (synthesiser) & Matthew Shlomowitz (lecturer) | Coach House |
| 19:30 – 22:00 | Formal Conference Dinner | Coach House |
Day 3 – Thursday 3rd March
| Morning Activities | Physical Attendees Only | Chilworth Manor |
| 07:00 – 09:15 | Breakfast | Hotel Restaurant |
| 09:15 – 09:30 | Tea & Coffee | Coach House |
| Main Conference | Physical & Virtual Attendees | Coach House / Online |
| 09:30 – 12:10 | Session 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 – 10:00 | Physical Sciences Data Infrastructure: shaping the physical sciences roadmap | Professor Simon Coles & Dr Nicola Knight (University of Southampton) |
| – 10:00 – 10:30 | Development of a full stack for digital R&D in chemistry and chemical process development | Professor Alexei Lapkin (University of Cambridge) |
| – 10:30 – 11:00 | AI standardization to enable digital development | Emelie Bratt (BSI) |
| – 11:00 – 11:20 | Tea, Coffee & Networking | Coach House / Online |
| – 11:20 – 12:10 | Digital Needs of the Scientific Community Panel | Dr 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 – 13:00 | Lunch & Networking | Coach House |
| 13:00 – 15:20 | Session 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 – 13:45 | AI4SD & 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 – 14:00 | Harnessing advanced algorithms to enable the automated optimisation of telescoped chemical reactions; Performance directed self-optimisation of bimetallic nanoparticle catalysts | Dr Thomas Chamberlain (University of Leeds) |
| 14:00 – 14:15 | High-throughput generation of chemical isomers for the development of molecular models of biocrude oils | Dr Francisco Martin-Martinez (Swansea University) |
| 14:15 – 14:30 | Curated large inorganic datasets of Reconnected InChI, InChI and IUPAC name. | Thomas Allam (University of Southampton) |
| 14:30 – 14:45 | Making music with automated processes and AI for the AI3SD Network | Mubin Kazmi (University of Southampton) |
| 14:45 – 15:00 | Bayesian Optimisation in Chemistry | Rubaiyat Khondaker (University of Cambridge) |
| 15:00 – 15:15 | The Summer School, but not as we know it! | Dr Martin Elliott (Kings College London) |
| 15:15 – 15:20 | Wrap Up | Professor Jeremy Frey (University of Southampton) |
| 15:20 – 15:30 | Tea, Coffee & Networking | Coach House / Online |
| 15:30 – 17:00 | AI4SD Network+ Advisory Board Meeting | For AB Members Only. |