The presentations given at AIReact2020 can be found below. Links will be added after the meeting if the presentations can be shared.
Session 1
- Welcome and Introduction – Professor Richard Whitby (University of Southampton)
- Computer-Assisted Design of Complex Organic Syntheses – 50 years on – Professor Peter Johnson (University of Leeds)
- Gathering molecules: representations and machine learning with minimal data – Professor Jonathan Goodman (University of Cambridge)
Session 2
- Introduction to ML and Structured matrix methods for learning outliers – Professor Mahesan Niranjan (University of Southampton)
- Applying AI to retrosynthesis in the wilderness – Mikołaj Sacha (Molecule One / NYU)
- Reproducibility in Chemistry – Dr Mark Warne (DeepMatter)
Session 3
- Accurate excited states calculations on near term quantum computers – Jules Tilly (Rakho)
- Making sense of predicted routes: the use of data as evidence for predictions in SciFinder – Paul Peters (CAS)
- What is the importance of false reactions for efficient data-driven retrosynthetic analysis? – Dr Quentin Perron (IKTOS)
- Combining artificial intelligence with structured high quality data in chemistry – delivering outstanding predictive chemistry applications – Dr Abhinav Kumar (Reaxys)
- Intelligence from Data: Towards Prediction in Organometallic Catalysis – Dr Natalie Fey (University of Bristol)
Session 4
- Chemistry ontologies and artificial intelligence – Dr Colin Batchelor (Royal Society of Chemistry)
- UDM – a community-driven data format for the exchange of comprehensive reaction information – Dr Jarek Tomczak (Pistoia Alliance)
- Retrosynthesis via Machine Learning – Dr Marwin Segler (Benevolent.ai) [Slides cannot be shared]
Session 5
- From mechanisms to reaction selectivity – Professor Per-Ola Norrby (AstraZeneca)
- Reaction prediction in process chemistry with hybrid mechanistic and machine learning models – Dr Kjell Jorner (AstraZeneca)
- Automated mining of a database of 9.2M reactions from the patent literature, and its application to synthesis planning – Dr Roger Sayle (NextMove Software)
- The Semantic Laboratory – Dr Samantha Kanza (University of Southampton)
Session 6
Session 7
- Integrating AI with Robust Automated Chemistry: AI Driven Route Design and Automated Reaction & Route Validation – Dr Mario Latendresse (SRI Biosciences) [Slides cannot be shared]
- A Non-Deterministic Chemputer for Running Chemical Programs – Professor Lee Cronin (University of Glasgow) [Slides cannot be shared]
Session 8
- Data-driven exploration of the catalytic reductive amination reaction – Dr Benjamin Deadman (Imperial College – ROAR)
- Machine-Assisted Flow Chemistry for Organic Synthesis – Dr Christopher A Hone (Research Centre Pharmaceutical Engineering (RCPE))
- Encoding solvents and product outcomes to improve reaction prediction systems – Dr Ella M Gale (University of Bristol)
- Evolutionary computing strategies and feedback control for directed execution and optimisation of chemical reactions – Professor Harris Makatsoris (Kings College, London)
Session 9
- Computational Modelling at the Interface of Physical Organic and Supramolecular Chemistry – Professor Fernanda Duarte (University of Oxford)
- Predictive models for assessing reaction conditions – Dr Timur Madzhidov (Kazan Federal University)
- Retrosynthetic Software for practicing chemists: Novel and efficient in silico pathway design validated at the bench – Dr Hugo Viana (Merck) [Slides cannot be shared]
- Summing up and Close of Meeting – Professor Richard Whitby (University of Southampton)