STAF 2023
Tue 18 - Fri 21 July 2023 Leicester, United Kingdom
Tue 18 Jul 2023 15:45 - 15:52 at Willow - GCM Session 3 Chair(s): Jens Kosiol

Sampling from the Boltzmann distribution is a fundamental task in computational chemistry. It is a probability distribution over a state space corresponding to the equilibrium distribution of states that the system tends to over time. The Boltzmann distribution is given by: $p(x) = \frac{1}{Z}e^{-\beta H(x)}, $where $Z = \int e^{-\beta H(x)}dx$ is the partition function, $\beta$ is the inverse temperature, and $H(x)$ is the Hamiltonian energy of the state $x$. However, direct sampling from the Boltzmann distribution is generally infeasible due to the difficulty of computing the partition function $Z$. Denoising diffusion probabilistic models have emerged as a powerful tool for generating samples from complex probability distributions. The fundamental idea behind these models is to transform a simple initial probability distribution into the target distribution through a sequence of small, reversible diffusion steps such that training amounts to better approximation to the target distribution. We derive a constraint expression for continuous graph generative models that formally samples from the Boltzmann Distribution even when the data distribution does not follow it.

Tue 18 Jul

Displayed time zone: London change

15:30 - 17:00
GCM Session 3GCM at Willow
Chair(s): Jens Kosiol Universität Kassel

Remote Participants: Zoom Link, YouTube Livestream

15:30
7m
Talk
A high-level functional programming language for interaction nets
GCM
P: Marc Thatcher University of Sussex
15:38
7m
Talk
Finite Automata for Efficient Graph Recognition
GCM
Frank Drewes Umeå universitet, Berthold Hoffmann Universität Bremen, P: Mark Minas Universität der Bundeswehr München
15:45
7m
Talk
Towards Efficient Boltzmann Sampling with Graph Generative Models and Constraints
GCM
P: Justin Diamond University of Basel, Markus Lill University of Basel
15:53
7m
Talk
Random Graph Generation in Context-Free Graph Languages
GCM
P: Federico Vastarini University of York, Detlef Plump University of York
16:00
60m
Other
Open Discussion
GCM