This was a three day residential event held on 1-3 March 2022 at Chilworth Manor Hotel. This was a hybrid conference with the entire event run by zoom with some participants at the physical location and some joining virtually. There was a mixture of keynote talks from experts in the different areas of AI for Scientific Discovery, and discussions around different research areas. We also reported on the activities of AI4SD over the last three years, including the events we have run, the pilot projects we have funded, and our summer school and summer internship initiatives. There was also some musical entertainment in the evening.
1 March 2022
Session 1: AI4SD & Associated Networks – Session Chairs: Physical: Professor John Overington (ExScientia), Virtual: Dr Samantha Kanza & Dr Colin Bird (University of Southampton)
| Talk | Speakers/Panel | Video Link | DOI Link | ||
 | Welcome & AI4SD Network Retrospective | Professor Jeremy Frey (University of Southampton) |  | Video Link | DOI Link |
 | Introducing the Future Blood Testing Network | Dr Weizi (Vicky) Li (University of Reading) |  | Video Link | DOI Link |
 | RSC CICAG “Who we are, what we do and what we are planning” | Dr Chris Swain (Cambridge MedChem Consuting) |  | Video Link | DOI Link |
 | Equality, Diversity & Inclusion in Networks: Developing your inclusive approach | Debra Fearnshaw (University of Nottingham) |  | Video Link | DOI Link |
Session 2: Chemistry, Modelling, Machines and Medicine – Session Chairs: Physical: Dr Nessa Carson (Syngenta), Virtual: Dr Samantha Kanza & Dr Colin Bird (University of Southampton)
| Talk | Speakers/Panel | Video Link | DOI Link | ||
 | 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) |   | Video Link | DOI Link |
 | AI and multi-omics discovery science: A case study in understanding ageing at a systems level | Dr Janna Hastings (EFPL/UNIL & UCL) |  | Video Link | DOI Link |
 | Inference from Medical Images: Subspaces for Low Data Regimes | Professor Mahesan Niranjan (University of Southampton) |  | Video Link | DOI Link |
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)
| Talk | Speakers/Panel | Video Link | DOI Link | ||
 | Reinforcement Learning Methods | Dr Stephen Gow (University of Southampton) |  | Video Link | DOI Link |
 | Outlier Detection in Scientific Data | Dr Jo Grundy (University of Southampton) |  | Video Link | DOI Link |
 | Cross-architecture tuning of quantum devices faster than human experts | Dr Natalia Ares (University of Oxford) |  | Video Link | DOI Link |
 | 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) | Not available | ||
 | Jazz as a Social Machine | Dr Thomas Irvine (University of Southampton) | Not available |
2 March 2022
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)
| Talk | Speakers/Panel | Video Link | DOI Link | ||
 | Interpretable Machine Learning for Materials’ Design and Characterisation | Dr Keith Butler (STFC) |  | Video Link | DOI Link |
 | AI and optimisation in Computational Chemistry | Dr Grant Hill (University of Sheffield) |  | Video Link | DOI Link |
 | Discovery of Synthesisable Organic Materials | Steven Bennett (Imperial College London) |  | Video Link | DOI Link |
 | Automated Rational Design of Metal-Organic Polyhedra | Dr Aleksandar Kondinski (University of Cambridge) |  | Video Link | DOI Link |
Session 5: Opacity & Explainable AI – Session Chairs: Physical: Dr Jo Grundy (University of Southampton), Virtual: Dr Samantha Kanza & Dr Colin Bird (University of Southampton)
| Talk | Speakers/Panel | Video Link | DOI Link | ||
 | Interpreting Opacity: understanding gaps in our explanations of artificial neural networks | Dr Will McNeill (University of Southampton) |  | Video Link | DOI Link |
 | 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) | N/A | Not available |
Session 6: AI & Molecules – Session Chairs: Physical: Dr Keith Butler (STFC), Virtual: Dr Samantha Kanza & Dr Colin Bird (University of Southampton)
| Talk | Speakers/Panel | Video Link | DOI Link | ||
 | Event detection in single-molecule data – how to find molecular signatures without (too many) prior assumptions | Professor Tim Albrecht (University of Birmingham) |  | Video Link | DOI Link |
 | Making sense of highly flexible molecular simulations: Where AI can help and where not | Dr Christof Jager (University of Nottingham) |  | Video Link | DOI Link |
 | Physically-inspired deep learning of electronic structure for the design of tailormade functional molecules | Dr Reinhard Maurer (University of Warwick) |  | Not available | Not available |
Session 7 – AI & Crystals – Session Chairs: Physical: Dr Nicola Knight
(University of Southampton), Virtual: Dr Samantha Kanza & Dr Colin Bird (University of Southampton)
| Talk | Speakers/Panel | Video Link | DOI Link | ||
 | Learning from less than perfect crystals | Dr James Cumby (University of Edinburgh) |  | Not available | Not available |
 | The Crystal Isometry Principle | Dr Vitaliy Kurlin (University of Liverpool) |  | Video Link | DOI Link |
Session 8 – Sponsor Talks – Session Chairs: Physical: Dr Chris Swain (Cambridge MedChem Consuting), Virtual: Dr Samantha Kanza & Dr Colin Bird (University of Southampton)
| Talk | Speakers/Panel | Video Link | DOI Link | ||
 | AI Insights from Billions of Dollars of Ready-Cleaned Data | Dr Will Bowers (Dotmatics) |  | Video Link | DOI Link |
 | Open Access Publishing & Open Data | Alexander Whiteside (Digital Discovery RSC) |  | Video Link | DOI Link |
 | Sharing Data Science Solutions Across Domains via Patterns | Dr Sarah Callaghan (Patterns) |  | Video Link | DOI Link |
 | Predictive Retrosynthesis in SciFindern | Dr Gary Gustafson (CAS) |  | Video Link | DOI Link |
3 March 2022
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)
| Talk | Speakers/Panel | Video Link | DOI Link | |||
 | Physical Sciences Data Infrastructure: shaping the physical sciences roadmap | Professor Simon Coles & Dr Nicola Knight (University of Southampton) |   | Video Link | DOI Link | |
 | Development of a full stack for digital R&D in chemistry and chemical process development | Professor Alexei Lapkin (University of Cambridge) |  | Video Link | DOI Link | |
 | AI standardization to enable digital development | Emelie Bratt (BSI) |  | Video Link | DOI Link | |
 | 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) | Not available | Not available |
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)
| Talk | Speakers/Panel | Video Link | DOI Link | ||
 | 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) |    | Video Link | DOI Link |
 | 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) |  | Video Link | DOI Link |
 | High-throughput generation of chemical isomers for the development of molecular models of biocrude oils | Dr Francisco Martin-Martinez (Swansea University) |  | Video Link | DOI Link |
 | Curated large inorganic datasets of Reconnected InChI, InChI and IUPAC name. | Thomas Allam (University of Southampton) | | Video Link | DOI Link |
 | Making music with automated processes and AI for the AI3SD Network | Mubin Kazmi (University of Southampton) |  | Video Link | DOI Link |
 | Bayesian Optimisation in Chemistry | Rubaiyat Khondaker (University of Cambridge) |  | Video Link | DOI Link |
 | The Summer School, but not as we know it! | Dr Martin Elliott (Kings College London) |  | Video Link | DOI Link |