Entrance hall of the ICMS

Computational methods for statistical mechanics - at the interface between mathematical statistics and molecular simulation

Jun 02, 2014 - Jun 06, 2014

ICMS, 15 South College Street

Organisers

Name Institution
Hartmann, Carsten Freie Universität Berlin
Pavliotis, Grigorios Imperial College London
Stoltz, Gabriel École des Ponts ParisTech

Bringing together researchers in computational statistical mechanics, molecular dynamics and statistics this workshop will foster closer contact and facilitate the exchange of ideas and expertise across these fields.The programme will explore recent examples of cross-fertilization between molecular dynamics and statistics through a series of tutorial lectures which will lay the basics of each field, as well as research lectures from invited speakers and an opportunity for young researchers to present posters.

Additional financial support for this workshop has been provided by The Centre for Numerical Algorithms and Intelligent Software (NAIS).

 

Arrangements

It is anticipated that the workshop will begin with Registration on the morning of Monday 2 June and close around lunchtime on Friday 6 June 2014.  

 

Participation
Participation is by invitation only.  Invitations for this workshop were issued by ICMS in February 2014.  

 

Registration Fee
A 70.00 GBP registration fee is payable by all. 

  • Payment can be made on arrival at ICMS - at Registration we will accept cash, credit/debit card payments and sterling cheques (payable to “Heriot-Watt University”).  Unfortunately, we do not yet have an on-line payment system at ICMS.   If you wish to pay by credit/debit card, please complete the form (available in the link below) and bring the completed form to Registration.  
  • Alternatively, if you wish to pay in advance, please print out the credit/debit card payment form and complete by filling in your details.  As email is not secure, the completed form should be faxed to me using the fax number at the top of the form.   The fax machine is in a locked room and your details will be kept securely until payment is taken.  We also accept sterling cheques, made payable to “Heriot-Watt University” but sent to Audrey Brown, ICMS, 15 South College Street, Edinburgh, EH8 9AA.  A receipt will be emailed to you.

 

Venue
The workshop will be held at 15 South College Street, Edinburgh.  You may also find this map useful for the workshop.  All lectures will be held in the Newhaven Lecture Theatre.  In addition, two blackboards have been installed.  The projector and one board may be used simultaneously.  

 

UK Visas
If you are travelling from overseas you may require an entry visa. A European visa does not guarantee entry to the UK. Please use this link to the UK Visas site to find out if you need a visa and if so how to apply for one.

 

Travel
Information about travel to the UK and Edinburgh is available here.

Please note that it is your responsibility to have adequate travel insurance to cover medical and other emergencies (volcanic ash disruptions) that may occur on your trip.

A taxi directly from the airport will cost approximately 20.00 to 25.00 GBP to the city centre for a one-way journey.     There is also a bus service direct from the airport to the city centre which will cost 4.00 single or 7.00 GBP return - the Airlink 100.  This is a frequent service (every 10 minutes during peak times) and will bring you close to Waverley Railway Station, only a short walk to the accommodation and the workshop venue (see map in 'Venue' section above). 

Lothian buses charge £1.50 for a single, £3.50 for a day ticket. Please note that the exact fare is required and no change is given.

If travelling by train, please note that Edinburgh has several railway stations - Waverley Railway Station being the main station and closest to the workshop venue at 15 South College Street. If you alight at Edinburgh Waverley, the workshop venue is an easy 10 minute walk over North and South Bridge. The second large railway station is called Haymarket and is at the West End of the city centre.    Please be aware that there is also an Edinburgh Park railway station but this is at the west side of the city some way from the city centre.  For ICMS, use Edinburgh Waverley.

 

Accommodation
Invited participants will have accommodation arranged by ICMS (should they wish).  Full details of the accommodation will be emailed nearer the time of the workshop. 

 

Catering
The workshop grants will provide refreshments during the breaks in the Programme, lunch Monday to Thursday inclusive, an informal wine reception, an informal dinner at Blonde Restaurant, 19.00, on Tuesday evening and a workshop dinner, 19.00, on Thursday at the Magnum Restaurant

 

Poster Session
Following lunch on Wednesday 4 June, there will be a Poster Session for Young Researchers in the Chapterhouse, Level 1 at ICMS.  Further information about posters is available here.  

 

Public Lecture
On Wednesday 4 June at 18.00, there will be a Public Lecture by Gabriel Stoltz in the Newhaven Lecture Theatre. Seats have been allocated in the Lecture Theatre for all the workshop participants.   All are invited to join the wine reception, 19.00-20.00, following this talk.

Gabriel Stoltz, (École des Ponts & Inria Rocquencourt)
Computer Simulations: The Third Way of Doing Science
Science has progressed over the years through experiment and theory. Although they remain of fundamental importance, they are nowadays complemented by numerical simulations - sometimes called "numerical experiments".  It can even be said that the numerical results obtained by researchers more and more influence the way science is done: many new theories are now first tested on computers before an experimental device is set up to confirm them. It is also often the case that intriguing numerical evidence suggests a new theory.
In this talk, I will present some ideas underpinning the numerical simulation of matter at the atomic scale (the so-called molecular dynamics), and illustrate them with examples from various scientific fields ranging from biology to physics of condensed matter. I will also highlight the importance of mathematics in the development of reliable simulation tools.

 

Wireless Access
The workshop venue, 15 South College Street, has wireless access throughout. On arrival at Registration you will be given instructions and a code for accessing the wireless network.  For those without laptops, there will also be a couple of computers available for you to check your emails. 

 

Programme

Please continue to check this Programme as it may be subject to alteration.

 

Monday 2 June 2014

09.00-10.00

Registration & coffee in the Chapterhouse, Level 1

10.00-12.00

Michael Allen (University of Warwick)
Molecular simulation and statistical mechanics from a practical viewpoint
pdf of presentation

12.00-14.00

Lunch provided in the Chapterhouse

14.00-16.00

Omiros Papaspiliopoulos (Universitat Pompeu Fabra)
The Gibbs sampler: geometry and algorithms

16.00-16.30

Coffee/Tea in the Chapterhouse

16.30-17.10

Christophe Andrieu (University of Bristol)
Exact approximate Monte Carlo

17.10-17.50

Ben Leimkuhler (University of Edinburgh)
Weak convergence of numerical methods for stochastic gradient systems in the t->infinity limit

18.00-19.30

Informal wine reception in the Chapterhouse

 

Tuesday 3 June 2014

09.00-11.00

Tony Lelièvre (École Nationale des Ponts et Chaussées)
Numerical methods in molecular dynamics, or what is a metastable stochastic process?
pdf of presentation

11.00-11.30

Coffee/Tea in the Chapterhouse

11.30-12.10

Maria Cameron (University of Maryland)
Analysis tools for networks representing energy landscapes

12.10-14.00

Lunch provided in the Chapterhouse

14.00-14.40

Pierre Jacob (University of Oxford)
On non-negative unbiased estimators
pdf of presentation

14.40-15.20

Konstantinos Spiliopoulos (Boston University)
Irreversible Langevin samplers and variance reduction: a large deviations approach
pdf of presentation

15.20-15.50

Coffee/Tea in the Chapterhouse

15.50-16.30

Francis Pinski (University of Cincinnati)
Theory of fluctuations in a thermodynamic system and the limitations of the Onsager-Machlup functional
pdf of presentation

19.00

Informal dinner at Blonde Restaurant, 75 St Leonard's Street, Edinburgh

 

Wednesday 4 June 2014

09.00-09.40

Rosalind Allen (University of Edinburgh)
Trajectory reweighting: smart sampling in non-equilibrium simulations

09.40-10.20

Jonathan Weare (University of Chicago)
Stratification of Markov processes for rare event simulation

10.20-10.50

Coffee/Tea in the Chapterhouse

10.50-11.30

Arnaud Guyader (Université de Rennes)
Rare event simulation for molecular dynamics (Part 1)
pdf of presentation

11.30-12.10

Frédéric Cérou (Inria Rennes - Bretagne Atlantique)
Rare event simulation for molecular dynamics (Part 2)
pdf of presentation

12.10-12.50

Michela Ottobre (Imperial College London)
Diffusion limit for Random Walk Metropolis algorithm started out of stationarity
pdf of presentation

12.50 

Lunch followed by Poster Session in the Chapterhouse

17.30

Doors open for Public Lecture

18.00-19.00

Public Lecture by Gabriel Stoltz (École des Ponts & Inria Rocquencourt)
Computer simulations: the third way of doing science

19.00-20.00

Informal wine reception in the Chapterhouse

 

Thursday 5 June 2014

09.00-09.40

Christophe Chipot (Université de Lorraine/CNRS)
Efficient determination of protein-ligand standard binding free energies and permeabilities with a computational microcalorimeter

09.40-10.20

Gersende Fort (Telecom ParisTech/LTCI/CNRS)
Convergence and efficiency of the Wang Landau sampler
pdf of presentation

10.20-10.50

Coffee/Tea in the Chapterhouse

10.50-11.30

Jérôme Hénin (Laboratoire de Biochimie Théorique/IBPC/CNRS)
Ergodic sampling in biomolecular simulations using adaptive collective variable biases

11.30-12.10

Antonietta Mira (Università della Svizzeria italiana)
Variance reduction strategies for MCMC simulation
pdf of presentation

12.10-14.00

Lunch provided in the Chapterhouse

14.00-14.40

Christian Robert (Université Paris-Dauphine & University of Warwick)
Selection of summary statistics for ABC
pdf of presentation

14.40-15.20

Johannes Zimmer (University of Bath)
Entropic flows and their stochastic corrections for particle models

15.20-15.50

Coffee/Tea in the Chapterhouse

15.50-16.30

Hilbert Kappen (Radboud University)
Optimal sampling for optimal control

16.30-18.30

Discussions

19.00

Workshop dinner at Magnum Restaurant, 1 Albany Street, Edinburgh

 

Friday 6 June 2014

09.00-09.40

Benjamin Jourdain (École des Ponts)
Optimal scaling of the transient phase of Metropolis Hastings algorithms
pdf of presentation

09.40-10.20

Alexandros Beskos (University College London)
Sequential Monte Carlo methods for applications in high dimensions

10.20-10.50

Coffee/Tea in the Chapterhouse

10.50-11.30

Hugo Touchette (University of Stellenbosch)
Nonequilibrium Markov processes conditioned on large deviations
pdf of presentation

11.30

Close of workshop

 

 

 

Presentations:

Presentation Details
Agapiou, Sergios
POSTER: Analysis of the Gibbs sampler for hierarchical inverse problems
Allen, Michael
Molecular simulation and statistical mechanics from a practical viewpoint
View Abstract Down
Allen, Rosalind
Trajectory reweighting: smart sampling in non-equilibrium simulations
View Abstract Down
Andrieu, Christophe
Exact approximate Monte Carlo
View Abstract Down
Badowski, Tomasz
POSTER: Adaptive importance sampling via minimization of divergence coefficients
Banisch, Ralf
POSTER: MSM Discretizations for Optimally Controlled Metastable Dynamics
Beskos, Alexandros
Sequential Monte Carlo methods for applications in high dimensions
View Abstract Down
Cameron, Maria
Analysis tools for networks representing energy landscapes
View Abstract Down
Cérou, Frédéric
Rare event simulation for molecular dynamics (Part 2 - follows on from talk by A. Guyader)
View Abstract Down
Chipot, Christophe
Efficient determination of protein-ligand standard binding free energies and permeabilities with a computational microcalorimeter
View Abstract Down
Dunlop, Matt
POSTER: MCMC methods for discontinuous permeabilities in groundwater flow
Durmus, Alain
POSTER: Quantitative bounds of convergence for geometrically ergodic Markov chain in the Wasserstein distance with application to the Metropolis Adjusted Langevin Algorithm
Fort, Gersende
Convergence and efficiency of the Wang Landau sampler
View Abstract Down
Gobbo, Gianpaolo
POSTER: Enhanced molecular sampling via ensemble cross sections
Guyader, Arnaud
Rare event simulation for molecular dynamics (Part 1)
View Abstract Down
Hénin, Jérôme
Ergodic sampling in biomolecular simulations using adaptive collective variable biases
View Abstract Down
Jacob, Pierre
On non-negative unbiased estimators
View Abstract Down
Jourdain, Benjamin
Optimal scaling of the transient phase of Metropolis Hastings algorithms
View Abstract Down
Kappen, Hilbert
Optimal sampling for optimal control
View Abstract Down
Leimkuhler, Ben
Weak convergence of numerical methods for stochastic gradient systems in the t->infinity limit
View Abstract Down
Lelièvre, Tony
Numerical methods in molecular dynamics, or what is a metastable stochastic process?
View Abstract Down
Lie, Han Cheng
POSTER: Network representation of energy landscapes by square root approximation of transition rates
Mira, Antonietta
Variance reduction strategies for MCMC simulation
View Abstract Down
Ottobre, Michela
Diffusion limit for Random Walk Metropolis algorithm started out of stationarity
View Abstract Down
Papaspiliopoulos, Omiros
The Gibbs sampler: geometry and algorithms
View Abstract Down
Pinski, Francis
Theory of fluctuations in a thermodynamic system and the limitations of the Onsager-Machlup functional
View Abstract Down
Robert, Christian
Selection of summary statistics for ABC
View Abstract Down
Spiliopoulos, Konstantinos
Irreversible Langevin samplers and variance reduction: a large deviations approach
View Abstract Down
Touchette, Hugo
Nonequilibrium Markov processes conditioned on large deviations
View Abstract Down
Weare, Jonathan
Stratification of Markov processes for rare event simulation
View Abstract Down
Zimmer, Johannes
Entropic flows and their stochastic corrections for particle models
View Abstract Down

Participants

Name Institution
Agapiou, Sergios University of Warwick
Allen, Michael University of Warwick
Allen, Rosalind University of Edinburgh
Andrieu, Christophe University of Bristol
Badowski, Tomasz Freie Universität Berlin
Bajars, Janis University of Edinburgh
Banisch, Ralf Freie Universität Berlin
Beskos, Alexandros University College London
Cameron, Maria University of Maryland
Cérou, Frédéric Inria Rennes - Bretagne Atlantique
Chipot, Christophe Université de Lorraine/CNRS
Dunlop, Matt University of Warwick
Durmus, Alain Telecom ParisTech
Fort, Gersende Telecom ParisTech/LTCI/CNRS
Gobbo, Gianpaolo University of Edinburgh
Goddard, Ben University of Edinburgh
Guyader, Arnaud Université de Rennes
Hénin, Jérôme Laboratoire de Biochimie Théorique/IBPC/CNRS
Jacob, Pierre University of Oxford
Jourdain, Benjamin École Nationale des Ponts et Chaussées
Kappen, Hilbert Radboud University
Leimkuhler, Ben University of Edinburgh
Lelièvre, Tony École Nationale des Ponts et Chaussées
Lie, Han Cheng Freie Universität Berlin
Matthews, Charles University of Edinburgh
Mira, Antonietta Università della Svizzera Italiana, Switzerland and Università dell’Insubria, Italy
Nectoux, Boris École Nationale des Ponts et Chaussées
Nüsken, Nikolas Imperial College London
Ottobre, Michela Heriot-Watt University
Papaspiliopoulos, Omiros ICREA & Universitat Pompeu Fabra
Pavliotis, Grigorios Imperial College London
Pinski, Francis University of Cincinnati
Robert, Christian Université Paris-Dauphine & University of Warwick
Sachs, Matthias University of Edinburgh
Schmuck, Markus Heriot-Watt University
Shang, Xiaocheng University of Edinburgh
Spiliopoulos, Konstantinos Boston University
Stoltz, Gabriel École des Ponts ParisTech
Touchette, Hugo University of Stellenbosch
Weare, Jonathan University of Chicago
Zimmer, Johannes University of Bath