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18-19/07/2019 – AI3SD, Dial-a-Molecule, Directed Assembly & University of Leeds AI and ML in Chemical Discovery and Development – Weetwood Hall, Leeds

18th July 2019 - 19th July 2019


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This is a joint networks event between AI3SD, Dial-a-Molecule, Directed Assembly Network and the University of Leeds, and it will be held at Weetwood Hall in Leeds on 18-19th July 2019.
This residential event aims to bring together stakeholders with different backgrounds, e.g. academic/industry, researchers/data owners, and chemists/engineers/computer scientists, to discuss applications of AI and Machine Learning in Chemical Discovery and Development. A series of structured discussion sessions over the two days will be carried out to form a general consensus on some key objectives and milestones to deliver the promised impacts of these important tools within the remit of the three networks.  The discussions are also expected to lead to new and unusual collaborative project proposals which may address the more immediate objectives.
This event is free to attend and registration will include all refreshments, lunches on both days, a networking dinner on the 18th and, if required, one nights’ accommodation at Weetwood Hall. Numbers are strictly limited. We expect demand to be high and we want to make sure we have a good balance of interests amongst our attendees. Therefore we ask all those interested to submit a short application on the Leeds AI_ML event application form by the closing date of 17th May. Applications will be assessed and applicants will be notified of the outcome within 4 weeks of submission.
The following priming talks will be given:
The final agenda is as follows:
Day 1 (18th July 2019)
  • 10.00  10.30: Reception and tea/coffee
  • 10.30 – 10.45: Welcome and introduction – Bao Nguyen
  • 10.45 – 11.00: AI Technologies – David Hogg, University of Leeds
  • 11.00 – 11.30: Learning Chemistry with Machines – Professor Jonathan Goodman
  • 11.30 – 12.15: Discussion on potential applications of AI/ML in chemical discovery and development
    • Targeted Areas
    • Key Challenges
  • 12.15 – 13.30: Lunch and interests identification
  • 13.30 – 13.45: Martin Elliott, Directed Assembly network
  • 13.45 – 14.45: Discussion on AI/ML methodology
    • Method/problem suitability/benchmarking standards
    • Confidence and uncertainty
    • How to deal with non-perfect data? Chemical bias/intervention/causal relationship and ML as an analytical tool?
  • 14.45  15.00: Coffee/tea break
  • 15.00  16.00: Discussion on data
    • What is ‘good’ data in your area of interest?
    • What to do about old data?
    • Can industrial data be shared?
  • 16.00  16.15: Discussion/vote on Research Areas for Day 2
  • 18.00 – 19.00: Pre-dinner drink at the Stables pub, Weetwood Hall
  • 19.00: Dinner at Weetwood Hall
Day 2 (19th July 2019)
  • 9.15  9.30: Humanity v The Machines: An AI Challenge – Dr John Mitchell
  • 9.30  10.30: Discussion on milestones for research area 1-3 (rotation 1)
  • 10.30 – 11.00: Coffee/tea break
  • 11.00  12.00: Discussion on milestones for research area 1-3 (rotation 2)
  • 12.00  13.00: Lunch
  • 13.00  14.00: Discussion on milestones for research area 1-3 (rotation 3)
  • 14.00  15.00: Discussion on wider engagement
    • Missing expertise
    • Training pipeline
    • Wider perspectives on application of AI/ML to chemical research and development
  • 15.00 – 15.15: Closing remarks/summary


Directed Assembly
University of Leeds


Weetwood Hall
Otley Road, Weetwood
Leeds, LS165PS United Kingdom
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