Diffusion model approach to simulating electron-proton scattering events

Generative AI is a fast-growing area of research offering various avenues for exploration in high-energy nuclear physics. In this work, we explore the use of generative models for simulating electron-proton collisions relevant to experiments like CEBAF and the future Electron-Ion Collider (EIC). These experiments play a critical role in advancing our understanding of nucleons and nuclei in terms of quark and gluon degrees of freedom. The use of generative models for simulating collider events faces several challenges such as the sparsity of the data, the presence of global or event-wide constraints, and steeply falling particle distributions. In this work, we focus on the implementation of diffusion models for the simulation of electron-proton scattering events at EIC energies. Our results demonstrate that diffusion models can accurately reproduce relevant observables such as momentum distributions and correlations of particles, momentum sum rules, and the leading electron kinematics, all of which are of particular interest in electron-proton collisions. Although the sampling process is relatively slow compared to other machine learning architectures, we find diffusion models can generate high-quality samples. We foresee various applications of our work including inference for nuclear structure, interpretable generative machine learning, and searches of physics beyond the Standard Model.Comment: 14 pages, 10 figure

A Formal Methods Approach to Pattern Synthesis in Reaction Diffusion Systems

We propose a technique to detect and generate patterns in a network of locally interacting dynamical systems. Central to our approach is a novel spatial superposition logic, whose semantics is defined over the quad-tree of a partitioned image. We show that formulas in this logic can be efficiently learned from positive and negative examples of several types of patterns. We also demonstrate that pattern detection, which is implemented as a model checking algorithm, performs very well for test data sets different from the learning sets. We define a quantitative semantics for the logic and integrate the model checking algorithm with particle swarm optimization in a computational framework for synthesis of parameters leading to desired patterns in reaction-diffusion systems

An Exact Auxiliary Variable Gibbs Sampler for a Class of Diffusions

Stochastic differential equations (SDEs) or diffusions are continuous-valued continuous-time stochastic processes widely used in the applied and mathematical sciences. Simulating paths from these processes is usually an intractable problem, and typically involves time-discretization approximations. We propose an exact Markov chain Monte Carlo sampling algorithm that involves no such time-discretization error. Our sampler is applicable to the problem of prior simulation from an SDE, posterior simulation conditioned on noisy observations, as well as parameter inference given noisy observations. Our work recasts an existing rejection sampling algorithm for a class of diffusions as a latent variable model, and then derives an auxiliary variable Gibbs sampling algorithm that targets the associated joint distribution. At a high level, the resulting algorithm involves two steps: simulating a random grid of times from an inhomogeneous Poisson process, and updating the SDE trajectory conditioned on this grid. Our work allows the vast literature of Monte Carlo sampling algorithms from the Gaussian process literature to be brought to bear to applications involving diffusions. We study our method on synthetic and real datasets, where we demonstrate superior performance over competing methods.Comment: 37 pages, 13 figure

Complexity, parallel computation and statistical physics

The intuition that a long history is required for the emergence of complexity in natural systems is formalized using the notion of depth. The depth of a system is defined in terms of the number of parallel computational steps needed to simulate it. Depth provides an objective, irreducible measure of history applicable to systems of the kind studied in statistical physics. It is argued that physical complexity cannot occur in the absence of substantial depth and that depth is a useful proxy for physical complexity. The ideas are illustrated for a variety of systems in statistical physics.Comment: 21 pages, 7 figure

Intrinsic Gaussian processes on complex constrained domains

We propose a class of intrinsic Gaussian processes (in-GPs) for interpolation, regression and classification on manifolds with a primary focus on complex constrained domains or irregular shaped spaces arising as subsets or submanifolds of R, R2, R3 and beyond. For example, in-GPs can accommodate spatial domains arising as complex subsets of Euclidean space. in-GPs respect the potentially complex boundary or interior conditions as well as the intrinsic geometry of the spaces. The key novelty of the proposed approach is to utilise the relationship between heat kernels and the transition density of Brownian motion on manifolds for constructing and approximating valid and computationally feasible covariance kernels. This enables in-GPs to be practically applied in great generality, while existing approaches for smoothing on constrained domains are limited to simple special cases. The broad utilities of the in-GP approach is illustrated through simulation studies and data examples

Simulating Brain Tumor Heterogeneity with a Multiscale Agent-Based Model: Linking Molecular Signatures, Phenotypes and Expansion Rate

We have extended our previously developed 3D multi-scale agent-based brain tumor model to simulate cancer heterogeneity and to analyze its impact across the scales of interest. While our algorithm continues to employ an epidermal growth factor receptor (EGFR) gene-protein interaction network to determine the cells' phenotype, it now adds an explicit treatment of tumor cell adhesion related to the model's biochemical microenvironment. We simulate a simplified tumor progression pathway that leads to the emergence of five distinct glioma cell clones with different EGFR density and cell 'search precisions'. The in silico results show that microscopic tumor heterogeneity can impact the tumor system's multicellular growth patterns. Our findings further confirm that EGFR density results in the more aggressive clonal populations switching earlier from proliferation-dominated to a more migratory phenotype. Moreover, analyzing the dynamic molecular profile that triggers the phenotypic switch between proliferation and migration, our in silico oncogenomics data display spatial and temporal diversity in documenting the regional impact of tumorigenesis, and thus support the added value of multi-site and repeated assessments in vitro and in vivo. Potential implications from this in silico work for experimental and computational studies are discussed.Comment: 37 pages, 10 figure