4th Artificial Intelligence in Chemistry Symposium

4th RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry

Monday-Tuesday, 27th-28th September 2021

A virtual event

Downloads and Links
Second announcement
First announcement
Poster abstract template – closing date is 13th August
Online registration – to pay by card
Registration form – to pay by bank transfer
Twitter hashtag – #AIChem21
Event website

Artificial Intelligence is presently experiencing a renaissance in development of new methods and practical applications to ongoing challenges in Chemistry. Following the successes of three annual “Artificial Intelligence in Chemistry” meetings starting in 2018, we are pleased to announce that the Biological & Medicinal Chemistry Sector (BMCS) and Chemical Information & Computer Applications Group (CICAG) of the Royal Society of Chemistry are once again organising a conference to present the current efforts in applying these new methods. The meeting will be held over two days and combine aspects of artificial intelligence and deep machine learning methods to applications in chemistry.

Who should attend
This meeting will be of interest to scientists of any level of experience from academia and industry.

Features of the Meeting
There will be a mix of plenary and keynote talks, and we will include some lightning poster talks and breakout rooms to chat with the poster presenters and exhibitors.

Call for Poster Abstracts
Applications are invited for poster presentation. Posters will be displayed throughout both days and, at the time of submission, applicants are asked if they wish to provide a two-minute lightning oral presentation. The closing date for poster abstract submission is 13th August. (The closing date for oral presentations was 30th June.)

Please download this abstract template.

Confirmed Speakers
Keynote: AI for molecular design, past, present and future
Ola Engkvist, AstraZeneca, SE

Keynote: Challenges and opportunities for machine learning in drug discovery
Patrick Walters, Relay Therapeutics, US

PyPEF – an integrated framework for data-driven protein design and engineering
Mehdi Davari, Leibniz Institute of Plant Biochemistry (IPB), DE

Exploring molecular space and accelerating drug discovery with MegaMolBART, a transformer-based generative model
Michelle Gill, NVIDIA, US

Machine learning models for predicting human in vivo PK parameters using chemical structure and dose
Olga Obrezanova, AstraZeneca, UK

Molecular transformer-aided biocatalysed synthesis planning
Daniel Probst, IBM Research Europe, CH

Best practice for chemical language model de novo design of GPCR ligands: datasets, scoring functions and optimization algorithms
Morgan Thomas, University of Cambridge, UK

‘Attending’ to co-crystals in the Cambridge Structural Datacenter
Aikaterini Vriza, University of Liverpool, UK

Driving lead optimisation with BRADSHAW
Ian Wall, GlaxoSmithKline, UK

Registration Fees

Online registration – to pay by card
Registration form – to pay by bank transfer

£40 Member* of the RSC
£60 Non-member
£20 Student** member, unemployed member, retired member
£30 Student** non-member, unemployed non-member, retired non-member

* Member is a paid-up member of the RSC
** Student rates apply to undergraduate and post-graduate students only, but not post-doctoral students. They do not apply to students in paid employment.

Want to become a member?
To join the RSC in order to qualify for discounted registration fees at all RSC, please follow this RSC link.

Exhibitor Opportunity
A maximum of six Exhibitor Sponsor packages are available, charged at £300, and each comprises:
– a web-link and contact link on this page
– a web-linked logo in the delegate handbook
– a full promotional page in the delegate handbook
– a logo in the rolling slides
– opportunity to provide a pre-recorded, five-minute maximum speaker slot (promotional video) for inclusion in the speaker programme and for upload to this web-page (.mp4 format only).
– one full delegate participation including delegate networking.

Confirmed Exhibitor Sponsors are listed below with preferred web-links, contact links, and at a later date a promotional video links.

Confirmed Exhibitors
Confirmed Exhibitor Sponsors are listed below with a preferred web-link and a contact link. At a later date a promotional video link will also be provided.
Pharmacelera, contact is Enric Herrero
CCDC, contact is Ezekiel Mariam
Mcule, contact is Greg Prikler
Apex Molecular, contact is Phil Thomson

Sponsorship Opportunities
We are grateful to our sponsor below, and additional sponsors are encouraged to support this event.


Organising Committee
Nathan Brown, BenevolentAI (co-chairman)
Garrett Morris, University of Oxford (co-chairman)
Samantha Hughes, AstraZeneca (co-chairman)
Chris Swain, Cambridge MedChem Consulting
Mary Wheldon, University of Dundee (treasurer)

Secretariat Contact and Further Information
Maggi Churchouse, Maggi Churchouse Events, UK
+44 (0)1359 2214004
Event website