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) |
12.00-14.00 | Lunch provided in the Chapterhouse |
14.00-16.00 | Omiros Papaspiliopoulos (Universitat Pompeu Fabra) |
16.00-16.30 | Coffee/Tea in the Chapterhouse |
16.30-17.10 | Christophe Andrieu (University of Bristol) |
17.10-17.50 | Ben Leimkuhler (University of Edinburgh) |
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) |
11.00-11.30 | Coffee/Tea in the Chapterhouse |
11.30-12.10 | Maria Cameron (University of Maryland) |
12.10-14.00 | Lunch provided in the Chapterhouse |
14.00-14.40 | Pierre Jacob (University of Oxford) |
14.40-15.20 | Konstantinos Spiliopoulos (Boston University) |
15.20-15.50 | Coffee/Tea in the Chapterhouse |
15.50-16.30 | Francis Pinski (University of Cincinnati) |
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) |
09.40-10.20 | Jonathan Weare (University of Chicago) |
10.20-10.50 | Coffee/Tea in the Chapterhouse |
10.50-11.30 | Arnaud Guyader (Université de Rennes) |
11.30-12.10 | Frédéric Cérou (Inria Rennes - Bretagne Atlantique) |
12.10-12.50 | Michela Ottobre (Imperial College London) |
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) |
19.00-20.00 | Informal wine reception in the Chapterhouse |
Thursday 5 June 2014
09.00-09.40 | Christophe Chipot (Université de Lorraine/CNRS) |
09.40-10.20 | Gersende Fort (Telecom ParisTech/LTCI/CNRS) |
10.20-10.50 | Coffee/Tea in the Chapterhouse |
10.50-11.30 | Jérôme Hénin (Laboratoire de Biochimie Théorique/IBPC/CNRS) |
11.30-12.10 | Antonietta Mira (Università della Svizzeria italiana) |
12.10-14.00 | Lunch provided in the Chapterhouse |
14.00-14.40 | Christian Robert (Université Paris-Dauphine & University of Warwick) |
14.40-15.20 | Johannes Zimmer (University of Bath) |
15.20-15.50 | Coffee/Tea in the Chapterhouse |
15.50-16.30 | Hilbert Kappen (Radboud University) |
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) |
09.40-10.20 | Alexandros Beskos (University College London) |
10.20-10.50 | Coffee/Tea in the Chapterhouse |
10.50-11.30 | Hugo Touchette (University of Stellenbosch) |
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 | |
Allen, Rosalind | |
Trajectory reweighting: smart sampling in non-equilibrium simulations | |
View Abstract | |
Andrieu, Christophe | |
Exact approximate Monte Carlo | |
View Abstract | |
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 | |
Cameron, Maria | |
Analysis tools for networks representing energy landscapes | |
View Abstract | |
Cérou, Frédéric | |
Rare event simulation for molecular dynamics (Part 2 - follows on from talk by A. Guyader) | |
View Abstract | |
Chipot, Christophe | |
Efficient determination of protein-ligand standard binding free energies and permeabilities with a computational microcalorimeter | |
View Abstract | |
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 | |
Gobbo, Gianpaolo | |
POSTER: Enhanced molecular sampling via ensemble cross sections | |
Guyader, Arnaud | |
Rare event simulation for molecular dynamics (Part 1) | |
View Abstract | |
Hénin, Jérôme | |
Ergodic sampling in biomolecular simulations using adaptive collective variable biases | |
View Abstract | |
Jacob, Pierre | |
On non-negative unbiased estimators | |
View Abstract | |
Jourdain, Benjamin | |
Optimal scaling of the transient phase of Metropolis Hastings algorithms | |
View Abstract | |
Kappen, Hilbert | |
Optimal sampling for optimal control | |
View Abstract | |
Leimkuhler, Ben | |
Weak convergence of numerical methods for stochastic gradient systems in the t->infinity limit | |
View Abstract | |
Lelièvre, Tony | |
Numerical methods in molecular dynamics, or what is a metastable stochastic process? | |
View Abstract | |
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 | |
Ottobre, Michela | |
Diffusion limit for Random Walk Metropolis algorithm started out of stationarity | |
View Abstract | |
Papaspiliopoulos, Omiros | |
The Gibbs sampler: geometry and algorithms | |
View Abstract | |
Pinski, Francis | |
Theory of fluctuations in a thermodynamic system and the limitations of the Onsager-Machlup functional | |
View Abstract | |
Robert, Christian | |
Selection of summary statistics for ABC | |
View Abstract | |
Spiliopoulos, Konstantinos | |
Irreversible Langevin samplers and variance reduction: a large deviations approach | |
View Abstract | |
Touchette, Hugo | |
Nonequilibrium Markov processes conditioned on large deviations | |
View Abstract | |
Weare, Jonathan | |
Stratification of Markov processes for rare event simulation | |
View Abstract | |
Zimmer, Johannes | |
Entropic flows and their stochastic corrections for particle models | |
View Abstract |
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 |