Physics-Driven Learning for Inverse Problems in Quantum Chromodynamics

The integration of deep learning techniques and physics-driven designs is reforming the way we address inverse problems, in which accurate physical properties are extracted from complex data sets. This is particularly relevant for quantum chromodynamics (QCD), the theory of strong interactions, with its inherent limitations in observational data and demanding computational approaches. This perspective highlights advances and potential of physics-driven learning methods, focusing on predictions of physical quantities towards QCD physics, and drawing connections to machine learning(ML). It is shown that the fusion of ML and physics can lead to more efficient and reliable problem-solving strategies. Key ideas of ML, methodology of embedding physics priors, and generative models as inverse modelling of physical probability distributions are introduced. Specific applications cover first-principle lattice calculations, and QCD physics of hadrons, neutron stars, and heavy-ion collisions. These examples provide a structured and concise overview of how incorporating prior knowledge such as symmetry, continuity and equations into deep learning designs can address diverse inverse problems across different physical sciences.

Random Matrix Theory for Stochastic Gradient Descent

Investigating the dynamics of learning in machine learning algorithms is of paramount importance for understanding how and why an approach may be successful. The tools of physics and statistics provide a robust setting for such investigations. Here we apply concepts from random matrix theory to describe stochastic weight matrix dynamics, using the framework of Dyson Brownian motion. We derive the linear scaling rule between the learning rate (step size) and the batch size, and identify universal and non-universal aspects of weight matrix dynamics. We test our findings in the (near-)solvable case of the Gaussian Restricted Boltzmann Machine and in a linear one-hidden-layer neural network.

Diffusion models learn distributions generated by complex Langevin dynamics

The probability distribution effectively sampled by a complex Langevin process for theories with a sign problem is not known a priori and notoriously hard to understand. Diffusion models, a class of generative AI, can learn distributions from data. In this contribution, we explore the ability of diffusion models to learn the distributions created by a complex Langevin process.

Dyson Brownian motion and random matrix dynamics of weight matrices during learning

During training, weight matrices in machine learning architectures are updated using stochastic gradient descent or variations thereof. In this contribution we employ concepts of random matrix theory to analyse the resulting stochastic matrix dynamics. We first demonstrate that the dynamics can generically be described using Dyson Brownian motion, leading to e.g. eigenvalue repulsion. The level of stochasticity is shown to depend on the ratio of the learning rate and the mini-batch size, explaining the empirically observed linear scaling rule. We verify this linear scaling in the restricted Boltzmann machine. Subsequently we study weight matrix dynamics in transformers (a nano-GPT), following the evolution from a Marchenko-Pastur distribution for eigenvalues at initialisation to a combination with additional structure at the end of learning.

On learning higher-order cumulants in diffusion models

To analyse how diffusion models learn correlations beyond Gaussian ones, we study the behaviour of higher-order cumulants, or connected n-point functions, under both the forward and backward process. We derive explicit expressions for the moment- and cumulant-generating functionals, in terms of the distribution of the initial data and properties of forward process. It is shown analytically that during the forward process higher-order cumulants are conserved in models without a drift, such as the variance-expanding scheme, and that therefore the endpoint of the forward process maintains nontrivial correlations. We demonstrate that since these correlations are encoded in the score function, higher-order cumulants are learnt in the backward process, also when starting from a normal prior. We confirm our analytical results in an exactly solvable toy model with nonzero cumulants and in scalar lattice field theory.

Stochastic weight matrix dynamics during learning and Dyson Brownian motion

We demonstrate that the update of weight matrices in learning algorithms can be described in the framework of Dyson Brownian motion, thereby inheriting many features of random matrix theory. We relate the level of stochasticity to the ratio of the learning rate and the mini-batch size, providing more robust evidence to a previously conjectured scaling relationship. We discuss universal and non-universal features in the resulting Coulomb gas distribution and identify the Wigner surmise and Wigner semicircle explicitly in a teacher-student model and in the (near-)solvable case of the Gaussian restricted Boltzmann machine.

Generative Diffusion Models for Lattice Field Theory

This study delves into the connection between machine learning and lattice field theory by linking generative diffusion models (DMs) with stochastic quantization, from a stochastic differential equation perspective. We show that DMs can be conceptualized by reversing a stochastic process driven by the Langevin equation, which then produces samples from an initial distribution to approximate the target distribution. In a toy model, we highlight the capability of DMs to learn effective actions. Furthermore, we demonstrate its feasibility to act as a global sampler for generating configurations in the two-dimensional $\phi^4$ quantum lattice field theory.

Diffusion Models as Stochastic Quantization in Lattice Field Theory

In this work, we establish a direct connection between generative diffusion models (DMs) and stochastic quantization (SQ). The DM is realized by approximating the reversal of a stochastic process dictated by the Langevin equation, generating samples from a prior distribution to effectively mimic the target distribution. Using numerical simulations, we demonstrate that the DM can serve as a global sampler for generating quantum lattice field configurations in two-dimensional $\phi^4$ theory. We demonstrate that DMs can notably reduce autocorrelation times in the Markov chain, especially in the critical region where standard Markov Chain Monte-Carlo (MCMC) algorithms experience critical slowing down. The findings can potentially inspire further advancements in lattice field theory simulations, in particular in cases where it is expensive to generate large ensembles.

Applications of Machine Learning to Lattice Quantum Field Theory

There is great potential to apply machine learning in the area of numerical lattice quantum field theory, but full exploitation of that potential will require new strategies. In this white paper for the Snowmass community planning process, we discuss the unique requirements of machine learning for lattice quantum field theory research and outline what is needed to enable exploration and deployment of this approach in the future.

Towards a Shapley Value Graph Framework for Medical peer-influence

eXplainable Artificial Intelligence (XAI) is a sub-field of Artificial Intelligence (AI) that is at the forefront of AI research. In XAI feature attribution methods produce explanations in the form of feature importance. A limitation of existing feature attribution methods is that there is a lack of explanation towards the consequence of intervention. Although contribution towards a certain prediction is highlighted, the influence between features and the consequence of intervention is not addressed. The aim of this paper is to introduce a new framework to look deeper into explanations using graph representation for feature-to-feature interactions to improve the interpretability of black-box Machine Learning (ML) models and inform intervention.