Non-equilibrium thermodynamics: from chemical reactions to machine learning

23 Apr 2025, 12:00 → 25 Apr 2025, 13:35 Europe/London

Room 4305 (Higgs Centre Seminar Room)

This "Non-equilibrium thermodynamics” workshop is sponsored by the RSC Statistical Mechanics and Thermodynamics group and by the Higgs Centre for Theoretical Physics.

It is tailored to bring together early career researchers (post-docs and junior group leaders) working on statistical mechanics and thermodynamics.

To celebrate the recent Nobel prize in physics, we will have a session on statistical mechanics of machine learning, where we will invite researchers interested in the fundamental understanding of machine learning and applications to biophysics. We will also have sessions on non-equilibrium thermodynamics, chemical reactions and molecular motors.

At this event, we will be giving two awards:

• the Ruth Lynden-Bell prize for best PhD thesis to Dr Emanuele Penocchio.
• the Early Career prize to Dr Sarah Loos.
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Confirmed speakers:
Elisabeth Agoritsas (Geneva)
Ginestra Bianconi (QMUL)
Franesco Cagnetta (SISSA)
Roberto Covino (Goethe University Frankfurt)
Matteo DeGiacomi (Edinburgh)
Luigi Del Debbio (Edinburgh)
Sarah Loos (Cambridge)
Emanuele Penocchio (Northwestern)
Shuntaro Amano(Strasbourg)
Fabian Thiemann (IBM)

To create a sense of community we are also planning open discussions and Q&A sessions to discuss the future of these emerging fields.

Registration Fee : £125

Please register using the 'Registration' tab on the left. Once you have completed the registration form, please pay the registration fee using the following link: fee payment

Abstracts: See attached document below. (Abstract submission is now closed)

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Abstracts - Non-equilibrium Thermodynamics.docx

Edinburgh Accommodation List - For delegates.docx

Higgs Centre for Theoretical Physics Code of Conduct

Privacy notice.docx

Wednesday 23 April

12:00 → 14:00 Registration and Lunch

14:00 → 14:45 Ginestra Bianconi (Queen Mary University of London) - Topology shapes dynamics of higher-order networks

14:45 → 15:15 Alexander Dack (Imperial College London) - Recurrent neural chemical reaction networks that approximate arbitrary dynamics

15:15 → 16:00 Break

16:00 → 16:30 Graeme Ackland (University of Edinburgh) - Solubility of methanol in water

16:30 → 17:00 Eman Medani (Heriot-Watt university) - Including the Effects of Speciation on the Estimation of the Viscosity of Amine/Water/CO2 Systems

17:00 → 18:00 Posters

Thursday 24 April

09:30 → 10:15 Francesco Cagnetta (SISSA) - Towards a theory of deep learning for hierarchically compositional data

10:15 → 11:00 Luigi Del Debbio (University of Edinburgh) - Statistical Field Theory of Neural Networks

I discuss some recent results about the possibility to describe Machine Learning using Statistical Field Theory. After presenting the foundations of this description, I will focus on the training process using Gradient Descent.

Speaker: Luigi Del Debbio (The University of Edinburgh)

11:00 → 11:30 Break

11:30 → 12:15 Elisabeth Agoritsas (University of Geneva) - Out-of-equilibrium regimes from driven complex systems to machine-learning

12:15 → 13:00 Fabian Thiemann (IBM) - Force-free Molecular Dynamics for Efficient long-timescale simulations

13:00 → 14:00 Lunch

14:00 → 15:00 Sarah Loos (University of Cambridge) - Thermodynamics and optimal control of small-scale processes with memory

15:00 → 16:00 Emanuele Penocchio (Northwestern University) - Nonequilibrium thermodynamics of molecular ratchets

16:00 → 16:30 Coffee

16:30 → 17:15 Roberto Covino (Goethe-University Frankfurt) – Using short out-of-equilibrium trajectories for learning free energy and rates of rare molecular events

19:00 → 21:00 Conference Dinner

Friday 25 April

09:30 → 10:15 Matteo DeGiacomi (University of Edinburgh) - Learning (from) protein dynamics

10:15 → 10:45 Paweł Dąbrowski-Tumański (Cardinal Wyszynski University in Warsaw) - Transformer model in understanding knot topology

10:45 → 11:15 Auro Varat Patnaik (University of Edinburgh) - Zero-shot Adaptation of Drug Diffusion Model for Fragment Elaboration

11:15 → 11:45 Break

11:45 → 12:30 Shuntaro Amano (University of Strasbourg) - Synthesis and Analysis of Life-like Systems out of Equilibrium

12:30 → 13:00 Alessia Guadagnin Pattaro (University of Trento) - Analysis of protein folding through the combination of transition path theory and informative low-resolution representations

13:00 → 13:05 Lunch and close of workshop