Artificial Intelligence in Chemistry


Monday-Tuesday,  2nd to 3rd September 2019


Fitzwilliam College, Cambridge, UK



Registration is open


Twitter hashtag - #AIChem19


Downloads and Links
Online registration - to pay by card
Registration form - for payment by bank transfer or cheque

Third announcement

Second announcement

First announcement


Directions to the venue

Venue site plan
RSC website


Artificial Intelligence is presently experiencing a renaissance in development of new methods and practical applications to ongoing challenges in Chemistry. Following the success of the inaugural “Artificial Intelligence in Chemistry” meeting 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 will combine aspects of artificial intelligence and deep machine learning methods to applications in chemistry.




Monday, 2nd September


Registration, refreshments



Session chair: 


Deep learning applied to ligand-based de novo design: a real-life lead optimization case study

Quentin Perron, IKTOS, France


Molecular transformer for chemical reaction prediction and uncertainty estimation

Alpha Lee, University of Cambridge, UK


Flash poster presentations

Download the flash presentation programme here


Refreshments, exhibition and posters


Are learned molecular representations ready for prime time?

Keynote: Regina Barzilay, Massachusetts Institute of Technology, USA


Lunch, exhibition and posters



Session chair: 


Artificial intelligence for predicting molecular Electrostatic Potentials (ESPs): a step towards developing ESP-guided knowledge-based scoring functions
Prakash Rathi, Astex Pharmaceuticals, UK


A. Turing test for molecular generators
Jacob Bush, GlaxoSmithKline, UK


Drug discovery disrupted - quantum physics meets machine learning

Noor Shaker, GTN, UK


Refreshments, exhibition and posters



Session chair:  Nathan Brown, BenevolentAI, UK


Application of deep learning in chemistry: where are we in drug design?

Christian Tyrchan, AstraZeneca, Sweden


Keynote:  Is your machine learning telling you anything you didn’t already know?

Anthony Nicholls, OpenEye Scientific Software, USA

18.45Drinks reception
19.15Conference dinner


Tuesday, 3rd September





Session chair: 


Deep generative models for 3D compound design from fragment screens
Fergus Imrie, University of Oxford, UK


DeeplyTough: learning to structurally compare protein binding sites
Joshua Meyers, BenevolentAI, UK


Discovery of nanoporous materials for energy applications

Maciej Haranczyk, IMDEA Materials Institute, Spain


Refreshments, exhibition and posters



Session chair: 

11.00Centaur Chemist™ in 3D: AI powered design of small molecules accelerated by structure-based constraints
Anthony Bradley, Exscientia, UK


Deep learning for drug discovery
Keynote David Koes, University of Pittsburgh, USA


Networking lunch, exhibition and posters



Session chair: 


De-novo molecular design with generative models and reinforcement learning

Olexandr Isayev, University of North Carolina at Chapel Hill, USA


Dreaming functional molecules with generative ML models
Christoph Kreisbeck, Kebotix, USA


Refreshments, exhibition and posters


The ANI family of deep learned potentials: development, application to general computational chemistry problems, and future prospects

KeynoteAdrian Roitberg, University of Florida, USA




Who should attend

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

Call for Papers

Applications for poster presentations were welcomed. Posters will be displayed throughout the day and applicants were asked if they wished to provide a two-minute flash oral presentation when submitting their abstract. The closing date for submission was 5th July. 


The closing date for oral abstract submission was 31st March.


Registration and Bursaries

Online registration - to pay be card

Registration form - to pay by cheque or bank transfer


Registration fees include full attendance at the conference dinner on Monday evening, 2nd September.


£300 RSC member
£363 Non-member
£150 RSC student* member
£200 Student* non-member
* Student is undergraduate or post-graduate, not post-doc
Member is a paid-up member of the RSC. A late fee of £30 will apply to payments received from 22nd June onwards.

A number of RSC-BMCS and RSC-CICAG student bursaries were available up to a value of £250, to support registration, travel and accommodation costs for PhD and post-doctoral applicants studying at European academic institutions. The closing date for bursary applications was 15th July.

Accommodation in College
Bedrooms have been held at Fitzwilliam College for Sunday and Monday nights (1st and 2nd September) on a bed and breakfast basis. The charges are:

- £69 per night with en suite bedroom and

- £62 per night in a semi-en suite bedroom.

A semi-en suite bedroom has a private shower and wash-hand basin, and shared WC on the corridor for up to six guests. Bedrooms may be booked via the registration process above.


There will be a relevant trade exhibition and the charge is £1,250 including one full delegate's attendance.  The exhibition will be held in the same rooms as the catering (refreshments and lunch) and posters, and the exhibition package includes:
• stand space measuring 3 metres wide x 2 metres deep
• one table measuring 1.8 wide x 0.75 deep x 0.75 m high and a chair

• electrical and wi-fi access
• the option to include a promotional page for your organisation in the delegate handbook
• logo acknowledgement in the delegate handbook

• one full delegate attendance

Those companies wishing to have a trade stand are asked to book early to avoid disappointment as space is limited.    


Delegate pack inserts may be booked at £150, comprising no more than two pages of A4 fixed together.


Cancellation Policy
In the event of cancellation before 16th August, 80% of the fee paid will be refunded. Cancellations must be received in writing. Refunds will not be possible from that date although substitutions are possible at any time.

In the unlikely event of cancellation of the meeting, fees paid will be refunded in full.  Registration acknowledgements will be sent within two weeks.

Venue and Travel
Fitzwilliam College, Storey's Way, Cambridge CB3 0DG, UK.   Directions to venue may be found here, and a College site plan be found here.  Fitzwilliam College is short walk from central Cambridge.


Rail and Air: The College is 2.7 miles from Cambridge railway station, and 32 miles from Stansted airport.


Car:  There are two car parks on site: one accessible from Huntingdon Road and the other on Storey’s Way via the Porters’ Lodge.


Wheelchair Access:  All meeting rooms are accessible by wheelchair, and this College site plan shows the location of the lifts.  Wheelchair accessible bedrooms are also available.


This second symposium is organised by the RSC BMCS (Biological and Medicinal Chemistry Sector) and the RSC CICAG (Chemical Information and Computer Applications Group). 



Sponsors are sought to support the low registration fees offered to students attending this event. 


We are grateful to our confirmed sponsors







Organising Committee
Nathan Brown, BenevolentAI (chairman)

Samantha Hughes, AstraZeneca
Phil Jones, BioAscent

Chris Swain, Cambridge MedChem Consulting


Secretariat Contact
Maggi Churchouse, 3 East Barn, Market Weston Road, Thelnetham, Diss IP22 1JJ, UK
Telephone: +44 (0)1359 221004
E-mail:  maggi@maggichurchouseevents.co.uk


To contact the secretariat, please send an e-mail.


Registration is open



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