8th Artificial Intelligence in Chemistry Symposium
Event
8th RSC-CICAG / RSC-BMCS Artificial Intelligence in Chemistry
Dates
Monday-Wednesday, 22nd – 24th September 2025
Useful links
To register, click here. In person registration closes Monday 15th September 16:30 BST
Place
Churchill College, Cambridge
Synopsis
Artificial intelligence is increasingly revolutionizing chemistry. We are witnessing the impact of new methods and practical applications in many diverse areas of chemistry. Following on the successes of seven annual “Artificial Intelligence in Chemistry” meetings starting in 2018, we are pleased to announce that the Chemical Information & Computer Applications Group (CICAG) and Biological & Medicinal Chemistry Sector (BMCS) of the Royal Society of Chemistry are once again organising a conference to present the current advances in AI and machine learning in chemistry. The meeting will be held over two and half days and will combine aspects of artificial intelligence and deep machine learning methods to applications in chemistry. The programme will include a mixture of keynote talks, panel discussions, oral presentations, flash presentations, posters and opportunities for open debate, networking and discussion.
This year’s meeting will build on 2024’s popular “Introduction to AI in Chemistry” workshop on Day 1, this time with an additional introduction to Python/Jupyter notebooks.
Confirmed Invited Speakers
Afnan Sultan, Saarland University
Andrea Volkamer, Saarland University
Andreas Bender, University of Khalifa
Babak Mahjour, MIT
Carl Poelking, Astex Pharmaceuticals
Daniel Price, Nimbus
David Baker, University of Washington (Remote Presentation)
Fernanda Duarte, University of Oxford
Jessica Lanini, Novartis
Kenneth Atz, Roche
Matthieu Schapira, University of Toronto
Nicholas Hadler, University of California
Nicholas Runcie, University of Oxford
Nongnuch Artrith, Utrecht University
Pat Walters, Relay Therapeutics
Philippe Schwaller, EPFL
Raquel Lopez-Rios de Castro, Charite
Simona Buzzi, KU Leuven
Programme
Monday 22nd September 2025
| 12.00-13.00 | Registration & Refreshments |
| 13:00-13:00 | Pre-workshop for newcomers - Introduction of notebooks and Python Libraries |
| 13.30-14.30 | Workshop Part 1 - Building the AI Foundation |
| 14.30-15.00 | Refreshment Break |
| 15.00-16.00 | Workshop Part 2 - Powering AI with Data |
| 16.00-16.30 | Refreshment Break |
| 16.30-17.30 | Workshop Part 3 - AI in Action |
| 17.30-18.00 | Q&A |
| 18.00 | Close |
| 18.30 | Barbecue for all registered at Churchill |
Tuesday 23rd September 2025
| 09.15-10.20 | Registration & Refreshments |
| 10.20 | Opening Remarks |
| Session 1: Chair - Nathan Brown | |
| 10.30-11:30 | Keynote 1: Modelling Chemical Reactions in Solution: Balancing Efficiency and Accuracy Fernanda Duarte, University of Oxford |
| 11.30-12.00 | Flash Posters 20 x 1.5 min talks |
| 12.00-13.30 | Lunch, Exhibition, Posters (odd numbers), and Networking |
| Session 2: Chair - Gian Marco Ghiandoni | |
| 13.30-14.00 | Autonomous Discovery of Novel Multi-Component Reactions using a Virtual Flask and Robotics Babak Mahjour, MIT |
| 14.00-14.30 | A 3D Structure-Based Deep Learning Approach for Predicting the Regioselectivity of Transition Metal Catalysis Nicholas Hadler, University of California |
| 14.30-15.00 | From Atoms to Accelerated Discovery: Machine Learning Pathways for Catalysis and Materials Innovation Nongnuch Artrith, Utrecht University |
| 15.00-15.45 | Refreshments, Exhibition, Posters (even numbers), and Networking |
| Session 3: Chair - Bjoana Popavic | |
| 15.45-16.15 | Predicting the Solubility of Organic Compounds in Mixtures with Thermodynamic Cycles and Machine Learning Simona Buzzi, KU Leuven |
| 16.15-16.45 | Lesson learned from four CACHE challenges: an AI-driven breakthrough is yet to come Matthieu Schapira, University of Toronto |
| 16.45-17.30 | Perspective- Artificial Intelligence in Drug Discovery: The Six Circles of Hell Andreas Bender, Khalifa University |
| 17.30-18.00 | Panel; Hype vs Reality |
| 18.00 | Close |
| 18.30 | Walk to Conference Dinner |
| 19.00 | Reception drinks and Conference Dinner at St John's College |
Wednesday 24th September
| 09.00-09.30 | Refreshments |
| Session 4: Chair - Martin Buttenschoen | |
| 09.30-10.00 | Teaching Language Models to Speak Chemistry Philippe Schwaller, EPFL |
| 10.00-10.30 | Assessing the chemical intelligence of large language reasoning models Nicholas Runcie, University of Oxford |
| 10.30-11.15 | Refreshments, Exhibition, Posters (odd numbers), and Networking |
| Session 5: Chair - Astrid Stroobants | |
| 11.15-11.45 | Assessing Uncertainty in Molecular Machine Learning with UNIQUE Framework Jessica Lanini, Novartis |
| 11.45-12.15 | Integrating Activity and Structural Data with Uncertainty-Aware Multiobjective Learning for Kinase Inhibitor Prediction Raquel Lopez-Ro de Castro, Charite |
| 12.15-14.00 | Refreshments, Exhibition, Posters (even numbers), and Networking |
| Session 6: Chair - Samantha Hughes | |
| 14.00-14.30 | A Measured Perspective on AI/ML in Drug Discovery Daniel Price, Nimbus Therapeutics |
| 14.30-15.00 | Expediting Hit-to-Lead Progression in Drug Discovery through Reaction Prediction and Multi-Objective Optimisation with AI Kenneth Atz, Roche |
| 15.00-15.30 | Transformers for molecular property prediction: Pre-training is limited, and domain adaptation is a "significant" remedy? Afnan Sultan, Saarland University |
| 15.30-16.00 | Refreshments, Exhibition, and Networking |
| Session 7: Chair - Garrett Morris | |
| 16:00 - 16:30 | Poster prizes and Closing Remarks |
| 16:30 - 17:00 | All benchmarks are biased, some are useful: Co-folding beyond the PDB & the case for better baselines Maria Kadukova, Astex Pharmaceuticals |
| 17:00 - 18:00 | Keynote 2: Design of new protein functions using deep learning David Baker, University of Washington (Virtual) |
| 18.00 | Conference Close |
Who should attend
This meeting will be of interest to scientists of any level of experience from academia and industry
Registration
Please click here to register your attendance at the meeting.
Registration Fees
RSC Member £400.00
Non-Member £490.00
RSC Student** Member* £250.00
Student** Non-member (undergraduate and post-graduate) £300.00
Online attendance registration fees
RSC Member* £260.00
Non-Member £325.00
RSC Student ** Member* (Undergraduate and post-graduate) £150.00
Student** Non-Member (Undergraduate and post-graduate) £160.00
* Member is a paid-up member of the RSC
** Student rates apply to undergraduate and post-graduate students only, but not post-doctoral students.
The registration rate includes attendance at the conference, lunch meals and conference dinner. Accommodation and BBQ tickets are available to book with an additional fee.
Accommodation
Accommodation at Churchill College is available to book for Monday and Tuesday nights at a cost of £118.00 per night (including breakfast). It will be advisable to book this at the time of registration as the rooms are first come first served.
A BBQ ticket for Monday evening is also available for £38.00 (including food and 2 drinks)
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.
Abstracts
Abstract submissions are now closed.
Bursaries
The deadline for bursary applications has now passed.
Exhibition/Sponsorship
To register as an exhibitor or sponsor, please click here
Exhibition stand package is priced at £1,400 and includes:
– A six-foot trestle table and chair(s);
– Access to electricity and Wi-fi;
– Logo inclusion in pdf delegate handbook and rolling slides;
– Exhibitors promotional page in the pdf delegate handbook;
– Logo included in the communication emails to delegates;
– One exhibitor stand staff with access to the technical sessions and Conference dinner (excluding accommodation)
We are also seeking sponsorship from organisations supporting the low registration fees offered to students. You can support and sponsor this meeting by clicking the booking link above.
Scientific Organising Committee
Nathan Brown, Healx
Nessa Carson, AstraZeneca
Samantha Hughes, AstraZeneca
Garrett M. Morris, University of Oxford
Pradip Songara, Rothamsted Research
Chris Swain, Cambridge MedChem Consulting
Alex Ganose, Imperial College London
Exhibitors
Sponsors
Secretariat Contact
Hg3 Conferences Ltd
+44 (0)1423 529333
E-mail
