Computational Mathematics and Applications Seminar

Ruth Misener will talk about: 'Optimizing over graphs: Challenges, Formulations, and Applications'

Applications involving optimization over graphs include molecular design, graph neural network verification, neural architecture search, etc. This talk discusses formulating graph spaces using mixed-integer optimization and incorporating application-specific constraints. We discuss computational challenges with these mixed-integer optimization formulations and zoom in on the practical implications for these applications. We mention what has been done (by both ourselves and others) and what other research still needs to be done.

Co-authors: Shiqiang Zhang, Yilin Xie, Christopher Hojny, Juan Campos, Jixiang Qing, Christian Feldmann, David Walz, Frederik Sandfort, Miriam Mathea, Calvin Tsay

This talk is hosted by Rutherford Appleton Laboratory, Harwell Campus

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Professor Dr. Sebastian Pokutta will speak about; 'How Machines Explore, Conjecture, and Discover Mathematics'

Artificial Intelligence is increasingly becoming a genuine partner in mathematical research, not only as a computational tool, but as a driver of exploration, conjecture generation, and discovery. Under the umbrella of AI4Math, we develop methodologies that combine optimization, machine learning, and mathematical structure to navigate large, complex, and highly constrained search spaces that are inaccessible to traditional approaches.

In this talk, we illustrate this paradigm through a concrete case study: the Hadwiger–Nelson problem, a long-standing open problem in discrete geometry and extremal combinatorics concerning colorings of the plane without monochromatic unit-distance pairs. We show how neural networks can be used as expressive approximators to transform a mixed discrete–continuous geometric problem with hard constraints into a differentiable optimization problem with a probabilistic loss. This enables gradient-based exploration of admissible configurations and directly led to the discovery of two novel six-colorings, yielding the first improvement in thirty years for the off-diagonal variant of the problem.

Professor Sara Shashaani is going to talk about: 'Adaptive Sampling and Regularization for Stochastic Trust-region Methods'

Trust-region methods have proven highly effective for unconstrained nonconvex stochastic optimization problems where objective and gradient information are available only through noisy stochastic oracles. ASTRO is a class of adaptive sampling trust-region methods that dynamically determine sampling effort while constructing local quadratic models from noisy function and gradient observations. By exploiting dependence among samples and the stochastic structure of the problem, ASTRO achieves strong convergence and complexity guarantees. Its derivative-free variant, ASTRO-DF, relies solely on noisy function evaluations and also enjoys almost-sure convergence guarantees.

Dr Peter Braam is going to talk about; 'State time geometry: causal performance profiles and optimal data transport in parallel execution'

The increasing complexity of parallel architectures and heterogeneous microarchitectures makes predicting and optimising program performance notoriously difficult. For Optimal Data Transport, we present a discrete variant of the Wasserstein–Fisher–Rao metric that quantifies the true cost of data layout transformations and movement across memory hierarchies. For Causal Performance Profiles, we introduce the Lyons–Gregg Signature, which combines the ideas of Terry Lyons' rough path signatures with hardware performance counters (eBPF) to capture cross-correlated, causal bottlenecks in execution streams. Both arose from State Time Geometry (STG), a model for stateful program execution on computing infrastructure, first modelled as a dynamical system governing state-values over the space of memory addresses. The address space generalises to geometric objects defining infrastructure and leads to the metric. The state transitions of parallel executions become a Grothendieck quantum field theory over the infrastructure and carry the statistical model for the Lyons-Gregg Signature. The central theme is that an intuitive faithful model is not doomed by complexity but forms a geometric domain in which both theoretical and engineering perspectives are simplified.

(In a companion lecture in the Computing Laboratory at 11:00 on Nov 13, we will discuss STG's underlying categorical and geometric structure and its relationship to programming languages and formal methods)

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