AI React 2020‎ > ‎


The presentations given at AIReact2020 can be found below. Links will be added after the meeting if the presentations can be shared. 

Session 1
Session 2
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  Dr. Orr Ravitz (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 – Jurgen Swienty-Busch (Reaxys)  
  • AI and Chemistry  Professor Pierre Baldi (University of California, Irvine)
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)
  • A Structured Recipe Based Approach in Process Research and Development  Dr Koen PaeshuyseDr William Maton (Janssen, Pharmaceutical companies of Johnson and Johnson) and Dr Allyson McIntyre (AstraZeneca)
Session 5
  • Automated mining of a database of 9.2M reactions from the patent literature, and its application to synthesis planning – Roger Sayle (NextMove Software)
  • 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) 
  • 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)
  • A Non-Deterministic Chemputer for Running Chemical Programs – Professor Lee Cronin (University of Glasgow)
Session 8
  • Data-driven exploration of the catalytic reductive amination reaction  Dr Benjamin Deadman (Imperial College  ROAR)
  • A Specialized Platform for Innovative Research Exploration (ASPIRE): mapping unexplored biologically active chemical space - Dr Dobrilla D. Rudnicki (NCATS, ASPIRE)
  • Intelligence from Data: Towards Prediction in Organometallic Catalysis – Dr Natalie Fey (University of Bristol)
  • Evolutionary computing strategies and feedback control for directed execution and optimisation of chemical reactions – 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 Madzh (Kazan Federal University)
  • Encoding solvents and product outcomes to improve reaction prediction systems - Dr Ella M Gale (University of Bristol)
  • Retrosynthetic Software for practicing chemists: Novel and efficient in silico pathway design validated at the bench - Dr Lindsey Rickershauser (Merck)
Session 10