Events‎ > ‎AI3SD Event List‎ > ‎

9-11/03/2020 - AI3SD, Dial-a-Molecule & Directed Assembly: AI for Reaction Outcome and Synthetic Route Prediction - DeVere Tortworth Court Hotel, Gloucestershire

posted 10 Jan 2020, 06:50 by Samantha Kanza   [ updated 15 Jan 2020, 03:08 ]

Description: This is a joint meeting between the Dial-a-Molecule, Directed Assembly and AI3SD (Artificial Intelligence and Augmented Intelligence for Automated Investigations for Scientific Discovery) Networks. The meeting will examine the state of the art and future opportunities in the use of Artificial Intelligence to predict the outcome of unknown chemical reactions, and consequently design optimum synthetic routes to desired molecules.  A wide variety of AI approaches will be illustrated including expert systems, statistical methods, mechanism based and Machine Learning.

The meeting will also consider:
  • Data sourcing, sharing, and quality.
  • Automated experimentation to generate reaction knowledge.  
  • Theoretical calculations to enrich or replace experimental data.
The meeting will include talks to introduce the breadth of the area to all participants. Discussion sessions and opportunities to develop collaborations will be a key aspect of the meeting.

Plenary Lectures include:
Invited Lectures include:
  • Chemistry Ontologies & Artificial Intelligence – Dr Colin Batchelor (Royal Society of Chemistry)

  • ASKCOS: data-driven chemical synthesis – Dr Connor Coley (MIT)

  • Integrating AI with Robust Automated Chemistry: AI Driven Route Design and Automated Reaction & Route Validation – Dr Nathan Collins (SRI)

  • Intelligence from Data: Towards Prediction in Organometallic Catalysis – Dr Natalie Fey (University of Bristol)

  • TBA – Professor Jeremy Frey (University of Southampton)

  • TBA – Professor Val Gillet (University of Sheffield)

  • Computational design via metal-driven self-assembly:  From molecular building blocks to emerging functional materials – Professor Fernanda Duarte Gonzalez (University of Oxford)

  • Gathering molecules: representations and machine learning with minimal data – Professor Jonathon Goodman (University of Cambridge)

  • Computer-Assisted Design of Complex Organic Syntheses – 50 years on – Professor Peter Johnson (University of Leeds)

  • TBA – Professor Harris Makatsoris (Kings College London)

  • Introduction to ML and Structured matrix methods for learning outliers – Professor Mahesan Niranjan (University of Southampton)

  • From mechanisms to reaction selectivity – Professor Per-Ola Norrby (AstraZeneca)

  • A Specialized Platform for Innovative Research Exploration (ASPIRE): mapping unexplored biologically active chemical space – Dr Dobrilla D. Rudnicki (NCATS, ASPIRE)

  • Automated mining of a database of 8.5M reactions from the patent literature, and its application to synthesis planning – Dr Roger Sayle (NextMove Software)

  • Retrosynthesis via Machine Learning – Dr Marwin Segler (Benevolent AI)

  • UDM – a community-driven data format for the exchange of comprehensive reaction information – Dr Jarek Tomczak (Pistoia Alliance)

  • Applying AI to retrosynthesis in the wilderness – Dr Paweł Włodarczyk-Pruszyński (Molecule.One)

  • Machine Learning for excited states and molecular spectra – Leonard Wossing (Rahko)

Oral and poster contributions are invited.
  • Oral Contribution Submission Form. Deadline: 31/10/2019. Notification of Acceptance: 02/12/2019.
  • Poster Abstract Submission Form. Deadline: 15/01/2020. Notification of Acceptance: 31/01/2020. 
The poster session has been generously sponsored by IKTOS!
  • There will be a £300 poster prize for best poster
  • The top five posters will be rewarded with expert accounts on Spaya, IKTOS's fully data-driven retrosynthetic tool which will soon be launched online.

Event Details:
  • Location: DeVere, Tortworth Hotel, Gloucestershire 
  • Time: This 3-day residential event runs from 10:30 on Monday 9th March through to 4pm on Wednesday 11th March. Registration includes 2 nights accommodation and all meals at the lovely De Vere Tortworth Court Hotel.

Registration fees:
  • Early Bird tickets (to 31st October)  Academia and SMEs £100; Industry Delegates £150
  • General Admission (from 1st Nov)  Academia and SMEs £200; Industry Delegates £300
To secure your place, register now! More information on the event will be available here.

Exhibitors & Sponsors:

This event is sponsored by:

              .       . 

Our drinks reception is exclusively sponsored by: 

If you are interested in exhibiting/sponsoring this event please contact us.