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 – 13:45

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
[This talk is sponsored by CAS]

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

Mikołaj Sacha
(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

Paul Peters
(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 Abhinav Kumar
(Elsevier)

16:35 – 17:05

Intelligence from Data: Towards Prediction in Organometallic Catalysis

Dr Natalie Fey
(University of Bristol)

17:05 – 17:10

IKTOS: Introducing the Poster Session

Dr Quentin Perron & Dr Adam Skiredj
(IKTOS)

17:10 – 17:20

Collect Room Keys

Westminster Lobby

Evening Activities 

DeVere Tortworth

18:30 – 19:30

Drinks & Poster Session [Poster 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

Retrosynthesis via Machine Learning

Dr Marwin Segler
(Benevolant.ai)

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

From mechanisms to reaction selectivity

Professor Per-Ola Norrby
(AstraZeneca)

11:30 – 11:45

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

Dr Kjell Jorner
(AstraZeneca)

11:45 – 12:15

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

Dr Roger Sayle
(NextMove Software)

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: Professor Harris Makatsoris

Westminster Suite

13:45 – 14:45

ASKCOS: data-driven chemical synthesis

Dr Connor Coley
(MIT)

14:45 – 16:15

Discussions/Tea & Coffee & Exhibition

The Orangery / Westminster Suite

16:15 – 17:45

Session 7 – Chair: Dr Wendy Warr

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

09:15 – 11:00

Session 8 – Chair: Martin Elliott

Westminster Suite

09:15 – 09:30

Data-driven exploration of the catalytic reductive amination reaction

Dr Benjamin Deadman 
(Imperial College – ROAR)

09:30 – 09:45

Machine-Assisted Flow Chemistry for Organic Synthesis

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

09:45 – 10:00

Encoding solvents and product outcomes to improve reaction prediction systems

Dr Ella M Gale
(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 – 12:15

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

Dr Hugo Viana
(Merck)

12:15 – 12:30

Summing up and Close of Meeting

Professor Richard Whitby
(University of Southampton)

12:30 – 13:45

Lunch

DeVere 1853 Restaurant

13:45 – 14:30

Informal Discussion Session with Tea & Coffee

Westminster Suite