Generative Modeling

Generative networks are perfect tools to enhance the speed and precision of LHC simulations. Especially when generating events beyond the size of the training dataset, it is important to understand their statistical precision. We present two complementary methods to estimate the amplification factor without large holdout datasets. Averaging amplification uses Bayesian networks or ensembling to estimate amplification from the precision of integrals over given phase-space volumes. Differential amplification uses hypothesis testing to quantify amplification without any resolution loss. Applied to state-of-the-art event generators, both methods indicate that amplification is already possible in specific regions of phase space.

The flow matching has rapidly become a dominant paradigm in classical generative modeling, offering an efficient way to interpolate between two complex distributions. We extend this idea to the quantum realm and introduce the Quantum Flow Matching (QFM), a quantum-circuit realization that offers efficient interpolation between two density matrices. QFM offers systematic preparation of density matrices and generation of samples for accurately estimating observables, and can be realized on quantum computers without the need for costly circuit redesigns. We validate its versatility on a set of applications: (i) generating target states with prescribed magnetization and entanglement entropy, (ii) estimating nonequilibrium free-energy differences to test the quantum Jarzynski equality, and (iii) expediting the study on superdiffusion. These results position QFM as a unifying and promising framework for generative modeling across quantum systems.

Multi-view learning is widely applied to real-life datasets, but it often suffers from both missing views and missing labels. Prior probabilistic approaches addressed the missing view problem by using a product-of-experts scheme to aggregate representations from present views and achieved superior performance over deterministic classifiers, using the information bottleneck (IB) principle. However, the IB framework is inherently fully supervised and cannot leverage unlabeled data. In this work, we propose a semi-supervised generative model that utilizes both labeled and unlabeled samples in a unified framework. Our method maximizes the likelihood of unlabeled samples to learn a latent space shared with the IB on labeled data. We also include modality-specific information in likelihood modeling and perform cross-view mutual information maximization in the shared latent space to enhance the extraction of shared information across views. Compared to existing approaches, our model achieves better predictive and generation performance on complex datasets with missing views and limited labeled samples.

We present a framework for fine-tuning flow-matching generative models to enforce physical constraints and solve inverse problems in scientific systems. Starting from a model trained on low-fidelity or observational data, we apply a differentiable post-training procedure that minimizes weak-form residuals of governing partial differential equations (PDEs), promoting physical consistency and adherence to boundary conditions without distorting the underlying learned distribution. To infer unknown physical inputs, such as source terms, material parameters, or boundary data, we augment the generative process with a learnable latent parameter predictor and propose a joint optimization strategy. The resulting model produces physically valid field solutions alongside plausible estimates of hidden parameters, effectively addressing ill-posed inverse problems in a data-driven yet physicsaware manner. We validate our method on canonical PDE benchmarks, demonstrating improved satisfaction of PDE constraints and accurate recovery of latent coefficients. Our approach bridges generative modelling and scientific inference, opening new avenues for simulation-augmented discovery and data-efficient modelling of physical systems.

Fixed points of recurrent neural networks can be leveraged to store and generate information. These fixed points are captured by the Boltzmann-Gibbs measure, which leads to neural Langevin dynamics that relax to those fixed points for generative learning of a real dataset. We call this type of generative model a neural Langevin machine, which derives an asymmetric and firing-rate-speed-adjusted learning rule requiring only local neural signals, thereby bearing biological relevance in terms of local predictive learning. An out-of-equilibrium regime of the generative process is revealed, together with a memorization-to-generalization transition with increasing training data size. The neuro-inspired machine can also realize a continuous exploration of the phase space for different kinds of generative images and can denoise a corrupted image as well.

We show that the out-of-equilibrium driving protocol of score-based generative models (SGMs) can be learned via local learning rules. The gradient with respect to the parameters of the driving protocol is computed directly from force measurements or from observed system dynamics. As a demonstration, we implement an SGM in a network of driven, nonlinear, overdamped oscillators coupled to a thermal bath. We first apply it to the problem of sampling from a mixture of two Gaussians in 2D. Finally, we train an oscillator network on the MNIST dataset to generate images of handwritten digits 0 and 1.

A major bottleneck in scientific discovery consists of narrowing an exponentially large set of objects, such as proteins or molecules, to a small set of promising candidates with desirable properties. While this process can rely on expert knowledge, recent methods leverage reinforcement learning (RL) guided by a proxy reward function to enable this filtering. By employing various forms of entropy regularization, these methods aim to learn samplers that generate diverse candidates that are highly rated by the proxy function. In this work, we make two main contributions. First, we show that these methods are liable to generate overly diverse, suboptimal candidates in large search spaces. To address this issue, we introduce a novel unified operator that combines several regularized RL operators into a general framework that better targets peakier sampling distributions. Secondly, we offer a novel, robust RL perspective of this filtering process. The regularization can be interpreted as robustness to a compositional form of uncertainty in the proxy function (i.e., the true evaluation of a candidate differs from the proxy's evaluation). Our analysis leads us to a novel, easy-to-use algorithm we name trajectory general mellowmax (TGM): we show it identifies higher quality, diverse candidates than baselines in both synthetic and real-world tasks. Code: https://github.com/marcojira/tgm.

Modeling physical systems in a generative manner offers several advantages, including the ability to handle partial observations, generate diverse solutions, and address both forward and inverse problems. Recently, diffusion models have gained increasing attention in the modeling of physical systems, particularly those governed by partial differential equations (PDEs). However, diffusion models only access noisy data $\boldsymbol{x}_t$ at intermediate steps, making it infeasible to directly enforce constraints on the clean sample $\boldsymbol{x}_0$ at each noisy level. As a workaround, constraints are typically applied to the expectation of clean samples $\mathbb{E}[\boldsymbol{x}_0|\boldsymbol{x}_t]$, which is estimated using the learned score network. However, imposing PDE constraints on the expectation does not strictly represent the one on the true clean data, known as Jensen's Gap. This gap creates a trade-off: enforcing PDE constraints may come at the cost of reduced accuracy in generative modeling. To address this, we propose a simple yet effective post-hoc distillation approach, where PDE constraints are not injected directly into the diffusion process, but instead enforced during a post-hoc distillation stage. We term our method as Physics-Informed Distillation of Diffusion Models (PIDDM). This distillation not only facilitates single-step generation with improved PDE satisfaction, but also support both forward and inverse problem solving and reconstruction from randomly partial observation. Extensive experiments across various PDE benchmarks demonstrate that PIDDM significantly improves PDE satisfaction over several recent and competitive baselines, such as PIDM, DiffusionPDE, and ECI-sampling, with less computation overhead. Our approach can shed light on more efficient and effective strategies for incorporating physical constraints into diffusion models.

We propose Riemannian Denoising Diffusion Probabilistic Models (RDDPMs) for learning distributions on submanifolds of Euclidean space that are level sets of functions, including most of the manifolds relevant to applications. Existing methods for generative modeling on manifolds rely on substantial geometric information such as geodesic curves or eigenfunctions of the Laplace-Beltrami operator and, as a result, they are limited to manifolds where such information is available. In contrast, our method, built on a projection scheme, can be applied to more general manifolds, as it only requires being able to evaluate the value and the first order derivatives of the function that defines the submanifold. We provide a theoretical analysis of our method in the continuous-time limit, which elucidates the connection between our RDDPMs and score-based generative models on manifolds. The capability of our method is demonstrated on datasets from previous studies and on new datasets sampled from two high-dimensional manifolds, i.e. $\mathrm{SO}(10)$ and the configuration space of molecular system alanine dipeptide with fixed dihedral angle.

Recent studies identified an intriguing phenomenon in recursive generative model training known as model collapse, where models trained on data generated by previous models exhibit severe performance degradation. Addressing this issue and developing more effective training strategies have become central challenges in generative model research. In this paper, we investigate this phenomenon within a novel framework, where generative models are iteratively trained on a combination of newly collected real data and synthetic data from the previous training step. To develop an optimal training strategy for integrating real and synthetic data, we evaluate the performance of a weighted training scheme in various scenarios, including Gaussian distribution estimation, generalized linear models, and nonparametric estimation. We theoretically characterize the impact of the mixing proportion and weighting scheme of synthetic data on the final model's performance. Our key finding is that, across different settings, the optimal weighting scheme under different proportions of synthetic data asymptotically follows a unified expression, revealing a fundamental trade-off between leveraging synthetic data and model performance. In some cases, the optimal weight assigned to real data corresponds to the reciprocal of the golden ratio. Finally, we validate our theoretical results on extensive simulated datasets and a real tabular dataset.

Flow Matching (FM) is a simulation-free method for learning a continuous, invertible flow that interpolates between two distributions, and in particular generates data from noise. Inspired by the variational nature of the diffusion process as a gradient flow, we introduce a stepwise FM model, Local Flow Matching (LFM), which sequentially learns a sequence of FM submodels, each matching a diffusion process up to the time-step size in the data-to-noise direction. In each step, the two distributions to be interpolated by the sub-flow model are closer than those in the full-flow matching model, which interpolates data to noise distributions, enabling smaller models with more efficient training. This variational perspective also allows us to prove a theoretical generation guarantee for the proposed flow model in terms of the $χ^2$-divergence between the generated and true data distributions, leveraging the contraction property of the diffusion process. In practice, the stepwise structure of LFM is naturally amenable to model distillation, and various distillation techniques can be applied to accelerate generation. We empirically demonstrate that LFM achieves competitive generative performance compared to FM on unconditional generation of tabular and image datasets, and on conditional generation of robotic manipulation policies.

We introduce a novel Wasserstein-1 ($W_1$) path-space divergence for stochastic and deterministic dynamics and establish a Wasserstein Uncertainty Propagation (WUP) theorem that bounds the $W_1$ distance between terminal distributions by the proposed divergence, equivalently characterized by a weighted $L^2$ discrepancy between the underlying drifts and the $W_1$ distance between their initial measures. A key ingredient is a probabilistic framework combining adjoint Feynman-Kac representations with synchronous coupling (and reflection coupling on bounded domains), yielding Wasserstein stability estimates beyond existing PDE- and Girsanov-based approaches. The framework accommodates time-varying and possibly degenerate diffusion coefficients, empirical and singular measures, and remains valid in the deterministic limit of flow matching. Unlike KL-based uncertainty quantification bounds, it does not require absolute continuity of path measures and therefore remains well-defined in singular settings. As consequences of the WUP theorem, we derive $W_1$ robustness and generalization bounds for score-based generative models and flow matching at both population and finite-sample levels. We further specialize the framework to group-symmetric targets, providing the first error analysis of equivariant flow-based models and the first quantitative comparison between data augmentation and equivariant inductive bias. Our analysis identifies a symmetry-aware Wasserstein path-space divergence that quantifies the model-form error induced by non-equivariant parametrizations. We prove that this error cannot be removed by additional data or training and vanishes only under equivariant architectures, establishing a precise theoretical advantage of equivariant inductive bias over data augmentation. Numerical experiments on group-symmetric Gaussian mixtures corroborate the theory.

We present a comprehensive survey of the advancements and techniques in the field of tractable probabilistic generative modeling, primarily focusing on Probabilistic Circuits (PCs). We provide a unified perspective on the inherent trade-offs between expressivity and tractability, highlighting the design principles and algorithmic extensions that have enabled building expressive and efficient PCs, and provide a taxonomy of the field. We also discuss recent efforts to build deep and hybrid PCs by fusing notions from deep neural models, and outline the challenges and open questions that can guide future research in this evolving field.

A key challenge of real-world image super-resolution (SR) is to recover the missing details in low-resolution (LR) images with complex unknown degradations (e.g., downsampling, noise and compression). Most previous works restore such missing details in the image space. To cope with the high diversity of natural images, they either rely on the unstable GANs that are difficult to train and prone to artifacts, or resort to explicit references from high-resolution (HR) images that are usually unavailable. In this work, we propose Feature Matching SR (FeMaSR), which restores realistic HR images in a much more compact feature space. Unlike image-space methods, our FeMaSR restores HR images by matching distorted LR image features to their distortion-free HR counterparts in our pretrained HR priors, and decoding the matched features to obtain realistic HR images. Specifically, our HR priors contain a discrete feature codebook and its associated decoder, which are pretrained on HR images with a Vector Quantized Generative Adversarial Network (VQGAN). Notably, we incorporate a novel semantic regularization in VQGAN to improve the quality of reconstructed images. For the feature matching, we first extract LR features with an LR encoder consisting of several Swin Transformer blocks and then follow a simple nearest neighbour strategy to match them with the pretrained codebook. In particular, we equip the LR encoder with residual shortcut connections to the decoder, which is critical to the optimization of feature matching loss and also helps to complement the possible feature matching errors. Experimental results show that our approach produces more realistic HR images than previous methods. Codes are released at https://github.com/chaofengc/FeMaSR.

Diffusion models achieve remarkable generation quality, yet face a fundamental challenge known as memorization, where generated samples can replicate training samples exactly. We develop a theoretical framework to explain this phenomenon by showing that the empirical score function (the score function corresponding to the empirical distribution) is a weighted sum of the score functions of Gaussian distributions, in which the weights are sharp softmax functions. This structure causes individual training samples to dominate the score function, resulting in sampling collapse. In practice, approximating the empirical score function with a neural network can partially alleviate this issue and improve generalization. Our theoretical framework explains why: In training, the neural network learns a smoother approximation of the weighted sum, allowing the sampling process to be influenced by local manifolds rather than single points. Leveraging this insight, we propose two novel methods to further enhance generalization: (1) Noise Unconditioning enables each training sample to adaptively determine its score function weight to increase the effect of more training samples, thereby preventing single-point dominance and mitigating collapse. (2) Temperature Smoothing introduces an explicit parameter to control the smoothness. By increasing the temperature in the softmax weights, we naturally reduce the dominance of any single training sample and mitigate memorization. Experiments across multiple datasets validate our theoretical analysis and demonstrate the effectiveness of the proposed methods in improving generalization while maintaining high generation quality.

Latent generative models have emerged as powerful priors for solving inverse problems. These models typically represent a class of natural signals at a single, fixed complexity, governed by the latent dimensionality. This can be limiting: depending on the problem, a latent dimensionality that is too small may result in high representation error, while one that is too large may overfit to noise. We develop tunable latent priors for diffusion models, normalizing flows, and variational autoencoders, leveraging nested dropout. Across tasks including compressed sensing, inpainting, denoising, and phase retrieval, we show empirically that tunable priors consistently achieve lower reconstruction errors than fixed-complexity baselines. In the linear denoising setting, we derive the optimal complexity in closed form, showing how it depends on the noise level and the signal spectrum. This work demonstrates the potential of tunable latent generative priors and motivates both the development of supporting theory and their application across a wide range of inverse problems.

Cellular automata is a local computation paradigm where complex behavior can arise from local interactions between simple functions. This paradigm has been used to explain many systems such as biological processes, traffic simulation, computer networks, etc. In games, cellular automata have been used in games such as SimCity and for the generation of spatial content such as caves or dungeons. However, creating effective local rules is hard and unintuitive. Cellular automata can be effectively evolved, but may still be hard to interpret. In this work, we introduce the concept of programmable cellular automata, where we represent the system as Python code. We also modularize the cellular automata into local functions and a decision function. Local functions take a local neighborhood and return a value, while the decision function takes the output of the local functions and decides the value of the next state. Separating the cellular automata into modules written in Python helps with understanding how these systems are working. We also explore adding global functions where they take the whole state and compute a function from it. We tested generating levels for three different games from the PCG Benchmark. The results showed that global functions decrease the number of iterations that cellular automata need to solve a problem, and that we cannot find solutions for some problems with purely local functions. Looking into the generated functions, we can see common functions that have been used in different experiments, which not only helps us understand the generator but also helps us understand these games better and what is important for them.