Day 1 – Monday 9th March
| Main Conference | DeVere Tortworth | |
| 10:00 – 10:45 | Registration / Tea & Coffee | Westminster Lobby / The Orangery |
| 10:45 – 13:45 | Session 1 – Chair: Gill Smith | Westminster Suite |
| 10:45 – 11:00 | Welcome & Introduction | Professor Richard Whitby (University of Southampton) |
| 11:00 – 11:45 | Computer-Assisted Design of Complex Organic Syntheses – 50 years on [This talk is sponsored by CAS] | Professor Peter Johnson (University of Leeds) |
| 11:45 – 12:30 | Gathering molecules: representations and machine learning with minimal data | Professor Jonathan Goodman (University of Cambridge) |
| 12:30 – 13:45 | Lunch | DeVere 1853 Restaurant |
| 13:45 – 15:45 | Session 2 – Chair: Professor Simon Coles | Westminster Suite |
| 13:45 – 14:30 | Introduction to ML and Structured matrix methods for learning outliers | Professor Mahesan Niranjan (University of Southampton) |
| 14:30 – 15:00 | Applying AI to retrosynthesis in the wilderness | Mikołaj Sacha (Molecule.One) |
| 15:00 – 15:15 | Reproducibility in Chemistry | Dr Mark Warne (Deep Matter) |
| 15:15 – 15:45 | Tea & Coffee & Exhibition | The Orangery |
| 15:45 – 17:35 | Session 3 – Chair: Professor Richard Whitby | Westminster Suite |
| 15:45 – 16:00 | Accurate excited states calculations on near term quantum computers | Jules Tilly (Rahko) |
| 16:00 – 16:15 | Making sense of predicted routes: the use of data as evidence for predictions in SciFinder | Paul Peters (CAS) |
| 16:15 – 16:30 | What is the importance of false reactions for efficient data-driven retrosynthetic analysis? | Dr Quentin Perron (IKTOS) |
| 16:30 – 16:35 | Combining artificial intelligence with structured high quality data in chemistry – delivering outstanding predictive chemistry applications | Dr Abhinav Kumar (Elsevier) |
| 16:35 – 17:05 | Intelligence from Data. Towards Prediction in Organometallic Catalysis | Dr Natalie Fey (University of Bristol) |
| 17:05 – 17:10 | IKTOS: Introducing the Poster Session | Dr Quentin Perron & Dr Adam Skiredj (IKTOS) |
| 17:10 – 17:20 | Collect Room Keys | Westminster Lobby |
| Evening Activities | DeVere Tortworth | |
| 18:30 – 19:30 | Drinks & Poster Session [Poster Prizes sponsored by IKTOS] & Exhibition | The Orangery |
| 19:30 | Dinner | Westminster Suite |
Day 2 – Tuesday 10 March
| Morning | DeVere Tortworth | |
| 06:30 – 09:00 | Breakfast | DeVere 1853 Restaurant |
| Main Conference | DeVere Tortworth | |
| 09:00 – 11:00 | Session 4 – Chair: Dr Samantha Kanza | Westminster Suite |
| 09:00 – 09:30 | Chemistry ontologies and artificial intelligence | Dr Colin Batchelor (Royal Society of Chemistry) |
| 09:30 – 10:00 | UDM – a community-driven data format for the exchange of comprehensive reaction information | Dr Jarek Tomczak (Pistoia Alliance) |
| 10:00 – 10:30 | Retrosynthesis via Machine Learning | Dr Marwin Segler (Benevolant.ai) |
| 10:30 – 11:00 | Tea & Coffee & Exhibition | The Orangery |
| 11:00 – 13:45 | Session 5 – Chair: Dr Natalie Fey | Westminster Suite |
| 11:00 – 11:30 | From mechanisms to reaction selectivity | Professor Per-Ola Norrby (AstraZeneca) |
| 11:45 – 12:15 | Automated mining of a database of 9.2M reactions from the patent literature, and its application to synthesis planning. | Dr Roger Sayle (NextMove Software) |
| 12:15 – 12:30 | The Semantic Laboratory | Dr Samantha Kanza (University of Southampton) |
| 12:30 – 13:45 | Lunch | DeVere 1853 Restaurant |
| 13:45 – 16:30 | Session 6 – Chair: Professor Harris Makatsoris | Westminster Suite |
| 13:45 – 14:45 | ASKCOS: data-driven chemical synthesis | Dr Connor Coley (MIT) |
| 14:45 – 16:15 | Discussions/Tea & Coffee & Exhibition | The Orangery / Westminster Suite |
| 16:15 – 17:45 | Session 7 – Chair: Dr Wendy Warr | Westminster Suite |
| 16:15 – 16:45 | Integrating AI with Robust Automated Chemistry: AI Driven Route Design and Automated Reaction & Route Validation | Dr Mario Latendresse (SRI Biosciences) |
| 16:45 – 17:45 | A Non-Deterministic Chemputer for Running Chemical Programmes | Professor Lee Cronin (University of Glasgow) |
| Evening Activities | DeVere Tortworth | |
| 18:30 – 19:00 | Exhibition & Drinks Reception Sponsored by CAS SciFinder | The Orangery |
| 19:00 | Formal Conference Dinner | Westminster Suite |
Day 3 – Wednesday 11th March
| Morning | DeVere Tortworth | |
| 06:30 – 09:00 | Breakfast | DeVere 1853 Restaurant |
| Main Conference | DeVere Tortworth | |
| 09:15 – 11:00 | Session 8 – Chair: Martin Elliott | Westminster Suite |
| 09:15 – 09:30 | Data-driven exploration of the catalytic reductive amination reaction | Dr Benjamin Deadman (Imperial College – ROAR) |
| 09:30 – 09:45 | Machine-Assisted Flow Chemistry for Organic Synthesis | Dr Christopher A Hone (Research Center Pharmaceutical Engineering (RCPE)) |
| 09:45 – 10:00 | Encoding solvents and product outcomes to improve reaction prediction systems | Dr Ella M Gale (University of Bristol) |
| 10:00 – 10:30 | Evolutionary computing strategies and feedback control for directed execution and optimisation of chemical reactions | Professor Harris Makatsoris (King’s College, London) |
| 10:30 – 11:00 | Tea & Coffee & Exhibition | The Orangery |
| 11:00 – 13:45 | Session 9 – Chair: Professor Jonathan Goodman | Westminster Suite |
| 11:00 – 11:30 | Computational design via metal-driven self-assembly: From molecular building blocks to emerging functional materials | Professor Fernanda Duarte (University of Oxford) |
| 11:30 – 11:45 | Predictive models for assessing conditions of hydrogenation reactions | Dr Timur Madzhidov (Kazan Federal University) |
| 11:45 – 12:15 | Retrosynthetic Software for practicing chemists: Novel and efficient in silico pathway design validated at the bench | Dr Hugo Viana (Merck) |
| 12:15 – 12:30 | Summing up and Close of Meeting | Professor Richard Whitby (University of Southampton) |
| 12:30 – 13:45 | Lunch | DeVere 1853 Restaurant |
| 13:45 – 14:30 | Informal Discussion Session with Tea & Coffee | Westminster Suite |