Artificial Intelligence in Chemistry


Monday-Tuesday, 2nd-3rd September 2019


Fitzwilliam College, Cambridge, UK



Registration is closed - fully booked


Twitter hashtag - #AIChem19


Downloads and Links
Online registration - to pay by card
Third announcement

Second announcement

First announcement


Delegate selections (dinner and accommodation)


Directions to the venue

College 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 were pleased to announce that the Biological & Medicinal Chemistry Sector (BMCS) and Chemical Information & Computer Applications Group (CICAG) of the Royal Society of Chemistry were once again organising a conference to present the current efforts in applying these new methods. The meeting was held over two days and combined aspects of artificial intelligence and deep machine learning methods to applications in chemistry.


Who should attend

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


Where presentation titles are highlighted in blue, a .pdf of the presentation file may be downloaded.


Sunday, 1st September

18:00Registration opens


Registration closes


Monday, 2nd September


Registration, refreshments



Introduction and welcome

Phil Jones, BioAscent Discovery, UK



Session chair:  Phil Jones, BioAscent Discovery, UK


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


Refreshments, exhibition and posters


Keynote: Are learned molecular representations ready for prime time?

Regina Barzilay, Massachusetts Institute of Technology, USA




Flash poster presentations

download the flash presentation programme here

12.10Discovery of synthesisable organic materials
Steven Bennett, Imperial College London, UK (P02)

Poster prize winner!

NP-Scout: machine learning approach for the identification of natural products and natural product-like compounds in large molecular databases
Ya Chen, University of Hamburg, Germany (P03)

12.14Reaction class recommendation models in de novo drug design
Gianmarco Ghiandoni, University of Sheffield, UK (P04)
12.16Selectivity insight for the rational design of bromodomain inhibitors derived from proteochemometric models
Kathryn Giblin
, AstraZeneca, UK (P05)

Poster prize winner!

Activity-directed discovery of inhibitors of the p53/MDM2 interaction: towards autonomous functional molecule discovery
Adam Green, University of Leeds, UK (P06)
12.20Artificial intelligence for synthetic chemistry
Alexe Haywood
, University of Nottingham, UK (P07)
12.22Ontologies for chemistry
Richard Kidd, Royal Society of Chemistry, UK (P08)
12.24Parameter fitting for atomistic and molecular simulations
Leonid Komissarov, UGent, Software for Chemistry & Materials BV, The Netherlands (P09)
12.26Updated DrugEx: drug molecule de novo design by multi-objective reinforcement learning for polypharmacology - a case for the adenosine receptors
Xuhan Liu, Leid University, The Netherlands (P10)
12.28AI-assisted lead optimization with SynSpace design engine
Istvan Szabo
, ChemPass Ltd, Hungary (P11)
12.30Molecule transformer
Łukasz Maziarka, Ardigen SA, Poland (P12)
12.32Deep learning scoring function for flexible molecular docking
Rocco Meli
, University of Oxford, UK (P13)
12.34Application of AI to REAL space: a step ahead to expand the synthetically feasible chemical space
Andrii Buvailo, Enamine Ltd, Ukraine (P14)
12.36Learning protein conformational space by enforcing physics with 1D convolutions
Venkata Ramaswamy, Durham University, UK (P15)

Poster prize winner!

Improving the accuracy of alchemical free energy methods by learning correction terms for binding energy estimates
Jenke Scheen, The University of Edinburgh, UK (P17)
12.40Practical applications of deep learning to imputation of drug discovery data
Matt Segall, Optibrium Ltd, UK (P18)
12.42Cheminformatics driven GPCR structure-based drug design
Robert Smith and Chris de Graaf, Sosei Heptares, UK (P19)
12.44Physics-informed molecular hypergraphs for energy, conformer, and charge prediction
Yuanqing Wang, Memorial Sloan-Kettering Cancer Center, USA (P20)
12.46Deep learning for sparse and noisy experimental data
Tom Whitehead, Intellegens Ltd, UK (P21)
12.48Generating a library of precursors for donor-acceptor systems with unsupervised cluster detection and a recurrent neural network
Qi Yuan, Imperial College London, UK (P22)


Lunch, exhibition and posters



Session chair:  Samantha Hughes, AstraZeneca, UK


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
Darren Green, GlaxoSmithKline, UK


Drug discovery disrupted - quantum physics meets machine learning

Hagen Triendl, 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

18.30Drinks reception
19.00Conference dinner (see below for full menu)


Tuesday, 3rd September





Session chair:  Kathryn Giblin, AstraZeneca, UK


Deep generative models for 3D compound design

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:  Michelle Gill, NVIDIA, USA

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


KeynoteDeep learning for drug discovery
David Koes, University of Pittsburgh, USA


Networking lunch, exhibition and posters



Session chair:  Chris Swain, Cambridge MedChem Consulting, UK


De novo drug design with deep reinforcement learning

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


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

followed by poster prize presentations


Refreshments, exhibition and posters


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

Adrian Roitberg, University of Florida, USA




Conference Dinner

The conference dinner on Monday evening was included in all delegate registration fees.  Delegates were asked to let Maggi know if they were not planning to attend. 


The conference dinner was held in the College Dining Hall at 19.15.   



Cava and canapés


Smoked haddock and chive croquette with a pea and wasabi purée

Bean and chive croquette with a pea and wasabi purée (V)

Main course

Feather blade of beef with sautéed spinach, wild mushroom salad and carrot purée and wholegrain mustard croquettes

Vegetable and goat’s cheese rotolo with sautéed spinach, wild mushroom salad and carrot purée and wholegrain mustard croquettes (V)


Vanilla mousse with raspberries, strawberries and scone crumb

Wine and port with dinner

College bar open until midnight

Local beers from Milton Brewery will be available


Dietary Notes

Those who indicated vegetarian at the time of registration will be served the vegetarian courses (V), and all others will be served the first option (non-vegetarian).


Those who indicated other special dietary requirements at the time of registration were catered for separately.  If you wished to change your menu from vegetarian to non-vegetarian or vice versa, you were asked to let Maggi know by 23rd August.


Registration and Bursaries

Online registration - to pay be card


Registration fees included 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 had been held at Fitzwilliam College for Sunday and Monday nights (1st and 2nd September) on a bed and breakfast basis. The charges were:

- £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 were booked via the registration process above.


Check-in will open at 14:00, and check-out is required by 09:30.  Bedrooms keys were collected from and returned to the Porters' Lodge, which was open 24 hours a day.


No food was available in College on Sunday evening.  On Monday and Tuesday, breakfast were served from 7 until 9 o'clock.


There was a relevant trade exhibition and the charge was £1,250 including one full delegate's attendance.  The exhibition was held in the same rooms as the catering (refreshments and lunch) and posters, and the exhibition package included:
• 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 were asked to book early to avoid disappointment as space was limited.    


Delegate pack inserts could 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.

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 flash presentation programme may be found here.


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


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 were accessible by wheelchair, and this College site plan shows the location of the lifts.  Wheelchair accessible bedrooms were also available.


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



Sponsors were 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 closed



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