AI for Reaction Outcome and Synthetic Route Prediction

AI for Reaction Outcome and Synthetic Route Prediction

When: 9th-11th March  2020

Where: DeVere Totworth Court Hotel, Gloucestershire


Joint meeting between the Dial-a-Molecule, Directed Assembly and AI3SD (Artificial Intelligence and Augmented Intelligence for Automated Investigations for Scientific Discovery) Networks

Scope of meeting.

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 including data standards.
Automated experimentation to generate reaction knowledge.
Theoretical calculations to enrich or replace experimental data.

Plenary Lectures:

Professor Pierre Baldi – University of California, Irvine

“AI for Reaction Outcomes, Molecular Properties, and Chemical Education”

Professor Bartoz Gryzbowski – UNIST, Korea


Professor Lee Cronin – University of Glasgow

“A Non-Deterministic Chemputer for Running Chemical Programs”


Invited Lectures:

Dr Colin Batchelor – Royal Society of Chemistry

“Chemistry ontologies and artificial intelligence”

Dr Connor Coley – Massachusetts Institute of Technology, USA.

“ASKCOS: data-driven chemical synthesis”

Dr Nathan Collins – SRI Biosciences

“Integrating AI with Robust Automated Chemistry: AI Driven Route Design and Automated Reaction & Route Validation”

Dr Natalie Fey – University of Bristol

“Intelligence from Data: Towards Prediction in Organometallic Catalysis”

Professor Jeremy Frey – University of Southampton


Professor Val Gillet – University of Sheffield


Professor Fernanda Duarte Gonzalez – University of Oxford

“Computational design via metal-driven self-assembly:  From molecular building blocks to emerging functional materials”

Professor Jonathon Goodman – University of Cambridge

“Gathering molecules: representations and machine learning with minimal data”

Professor Peter Johnson – University of Leeds

“Computer-Assisted Design of Complex Organic Syntheses – 50 years on”

Professor Harris Makatsoris – Kings College, London.


Professor Mahesan Niranjan – University of Southampton


Professor Per-Ola Norrby – AstraZeneca

“From mechanisms to reaction selectivity”

Dr Dobrilla D. Rudnicki – NCATS, APIRE

“A Specialized Platform for Innovative Research Exploration (ASPIRE): mapping unexplored biologically active chemical space”

Dr Roger Sayle – NextMove Software

“Automated mining of a database of 8.5M reactions from the patent literature, and its application to synthesis planning”

Dr Marwin Segler –

“Retrosynthesis via Machine Learning”

Dr Jarek Tomczak – Pistoia Alliance

“UDM – a community-driven data format for the exchange of comprehensive reaction information”

Dr Paweł Włodarczyk-Pruszyński – Molecule.One

“Applying AI to retrosynthesis in the wilderness”

Dr. Leonard Wossing – Rahko

Accurate excited states calculations on near term quantum computers


Oral contributions:

Dr Benjamin Deadman – Imperial College – ROAR

“Data-driven exploration of the catalytic reductive amination reaction”

Dr Ella M Gale – University of Bristol

“Encoding solvents and product outcomes to improve reaction prediction systems”

Dr Christopher A Hone, Research Center Pharmaceutical Engineering (RCPE)

“Machine-Assisted Flow Chemistry for Organic Synthesis”

Dr Kjell Jorner, AstraZeneca, United Kingdom

“Reaction prediction in process chemistry with hybrid mechanistic and machine learning models”

Dr Timur Madzhidov, Kazan Federal University

“Predictive models for assessing reaction conditions”


We invite you to submit your proposals for posters.

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.

The event will also include ample discussion sessions and opportunities to develop collaborations will be a key aspect .

Running from 10:30 on Monday 9th March through to 4pm on Wednesday 11th March, this 3-day event is residential and registration includes 2 nights accommodation and all meals at the lovely De Vere Tortworth Court Hotel.

Registration fees:

Academia and SMEs £200; Industry Delegates £300
To secure your place, register now

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

Richard Whitby, Gill Smith and Samantha Kanza on behalf of the organising committee.

Exhibitors and Sponsors:

The Dial-a-Molecule network is EPSRC funded under grant EP/P007589/1