AI React 2020‎ > ‎

Agenda

Day 1  Monday 9th March

Main Conference

DeVere Tortworth

10:00  10:45

Registration / Tea & Coffee

Westminster Lobby / The Orangery

10:45 – 13:15

Session 1 – Chair: Gill Smith

Westminster Suite

10:45 – 11:00

Welcome & Introduction

Professor Richard Whitby 
(University of Southampton)

11:00 – 11:45

Computer-Assisted Design of Complex Organic Syntheses - 50 years on

Professor Peter Johnson
(University of Leeds)

11:45 – 12:30

Gathering molecules: representations and machine learning with minimal data

Professor Jonathan Goodman
(University of Cambridge)

12:30 – 13:45

Lunch

DeVere 1853 Restaurant

13:45 – 15:45

Session 2 – Chair: Professor Simon Coles

Westminster Suite

13:45 – 14:30

Introduction to ML and Structured matrix methods for learning outliers

Professor Mahesan Niranjan 
(University of Southampton)

14:30 – 15:00

Applying AI to retrosynthesis in the wilderness

Dr Stanisław Jastrzębski
(Molecule.One)

15:00  15:15

Reproducibility in Chemistry

Dr Mark Warne
(Deep Matter)

15:15 – 15:45

Tea & Coffee & Exhibition

The Orangery

15:45 – 17:35

Session 3 – Chair: Professor Richard Whitby

Westminster Suite

15:45 – 16:00

Accurate excited states calculations on near term quantum computers

Jules Tilly 
(Rahko)

16:00 – 16:15

Making sense of predicted routes: the use of data as evidence for predictions in SciFinder

Dr Orr Ravitz
(CAS)

16:15 – 16:30

What is the importance of false reactions for efficient data-driven retrosynthetic analysis?

Dr Quentin Perron 
(IKTOS)

16:30 – 16:35

Combining artificial intelligence with structured high quality data in chemistry – delivering outstanding predictive chemistry applications

Dr. Juergen Swienty-Busch
(Elsevier)

16:35 – 17:35

AI and Chemistry

Professor Pierre Baldi
(University of California, Irvine)

17:35 – 17:45

Collect Room Keys

Westminster Lobby

Evening Activities 

DeVere Tortworth

18:30 – 19:30

Drinks & Poster Session (prizes sponsored by IKTOS) + Exhibition

The Orangery

19:30 

Dinner

Westminster Suite

Day 2 – Tuesday 10th March

Morning

DeVere Tortworth

06:30 – 09:00

Breakfast

DeVere 1853 Restaurant

Main Conference

DeVere Tortworth

09:00 – 11:00

Session 4 – Chair: Dr Samantha Kanza

Westminster Suite

09:00 – 09:30

Chemistry ontologies and artificial intelligence

Dr Colin Batchelor
(Royal Society of Chemistry)

09:30 – 10:00

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

Dr Jarek Tomczak
(Pistoia Alliance)

10:00 – 10:30

A Structured Recipe Based Approach in Process Research and Development

Dr Koen Paeshuyse & Dr William Maton (Janssen) and Dr Allyson McIntyre  (AstraZeneca)

10:30 – 11:00

Tea & Coffee & Exhibition

The Orangery

11:00 – 13:45

Session 5 – Chair: Dr Natalie Fey

Westminster Suite

11:00 – 11:30

Automated mining of a database of 9.2M reactions from the patent literature, and its application to synthesis planning

Dr Roger Sayle
(NextMove Software)

11:30 – 12:00

From mechanisms to reaction selectivity

Professor Per-Ola Norrby
(AstraZeneca)

12:00 – 12:15

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

 Dr Kjell Jorner
(AstraZeneca)

12:15 – 12:30

The Semantic Laboratory

Dr Samantha Kanza
(University of Southampton)

12:30 – 13:45

Lunch

DeVere 1853 Restaurant

13:45 – 16:30

Session 6 – Chair: Dr Bao Nyugen

Westminster Suite

13:45 – 14:15

Retrosynthesis via Machine Learning

Dr Marwin Segler
(Benevolant.ai)

14:15 – 14:45

Using Reaction Data to Enhance De Novo Design

Professor Val Gillet
(University of Sheffield)

14:45 – 16:15

Discussions/Tea & Coffee & Exhibition

The Orangery / Westminster Suite

16:15 – 17:45

Session 7 – Chair: Professor Jeremy Frey 

Westminster Suite

16:15 – 16:45

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

Dr Mario Latendresse
(SRI Biosciences)

16:45 – 17:45

A Non-Deterministic Chemputer for Running Chemical Programmes

Professor Lee Cronin
(University of Glasgow)

Evening Activities 

DeVere Tortworth

18:30 – 19:00

Exhibition & Drinks Reception Sponsored by CAS SciFinder

The Orangery

19:00

Formal Conference Dinner

Westminster Suite

Day 3 – Wednesday 11th March

Morning

DeVere Tortworth

06:30 – 09:00

Breakfast

DeVere 1853 Restaurant

Main Conference

DeVere Tortworth

09:00 – 11:00

Session 8 – Chair: TBA

Westminster Suite

09:00 – 09:15

Data-driven exploration of the catalytic reductive amination reaction

Dr Benjamin Deadman 
(Imperial College – ROAR)

09:15 – 09:30

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

Dr Dobrila D. Rudnicki
(NCATS, ASPIRE)

09:30 – 10:00

Intelligence from Data: Towards Prediction in Organometallic Catalysis

Dr Natalie Fey
(University of Bristol)

10:00 – 10:30

Evolutionary computing strategies and feedback control for directed execution and optimisation of chemical reactions

Professor Harris Makatsoris
(King’s College, London)

10:30 – 11:00

Tea & Coffee & Exhibition

The Orangery

11:00 – 13:45

Session 9 – Chair: Professor Jonathan Goodman

Westminster Suite

11:00 – 11:30

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

Professor Fernanda Duarte
(University of Oxford)

11:30 – 11:45

Predictive models for assessing conditions of hydrogenation reactions

Dr Timur Madzhidov, (Kazan Federal University)

11:45 – 12:00

Encoding solvents and product outcomes to improve reaction prediction systems

Dr Ella M Gale
(University of Bristol)

12:00 – 12:30

Retrosynthetic Software for practicing chemists: Novel and efficient in silico pathway design validated at the bench

Dr Lindsey Rickershauser
(Merck)

12:30 – 13:45

Lunch

DeVere 1853 Restaurant

13:45 – 15:30

Session 10 – Chair: Professor Harris Makatsoris

Westminster Suite

13:45 – 14:00

Machine-Assisted Flow Chemistry for Organic Synthesis

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

14:00 – 15:00

ASKCOS: data-driven chemical synthesis

Dr Connor Coley
(MIT)

15:00 – 15:15

Summing up and Close of Meeting

Professor Jeremy Frey
(University of Southampton)

15:15 – 16:00

Tea & Coffee

Westminster Lobby