生成模型理论与方法

Deploying classifier-free guidance (CFG) diffusion models under real-world compute budgets requires quantization, yet existing post-training quantization (PTQ) methods treat CFG models as single-branch networks, ignoring the paired conditional/unconditional structure that CFG inference fundamentally relies on. This structural blind spot has two consequences. At the system level, the two-pass CFG execution pattern imposes a latency overhead that parameter-count and bit-operation metrics conceal entirely, and commodity INT8 inference stacks fail to realize the theoretical efficiency gains that BOPs calculations promise. At the algorithmic level, calibrating against the guidance gap alone admits an exact null space: a quantized model can achieve perfect gap-fidelity diagnostics while the unconditional branch drifts arbitrarily, corrupting every guided prediction at inference time. This paper terms this the branch-drift trap, proves its existence analytically, and confirms it empirically through a false-positive result in which the best-calibrated model by standard diagnostics simultaneously produces the worst sample quality. To close the trap, Guidance-Aware Mixed Precision (GAMP) is proposed, which calibrates directly on the guided prediction, derives per-layer activation-bit sensitivity from guided-output degradation, and allocates bits via a greedy knapsack — provably preventing unconditional branch drift by construction.

As part of a series on first-principles modeling of cognitive functions, this paper attempts to provide a mathematical formulation of thinking and perception. It formally derives slow thinking or more generally, active perception, and encompasses the design, training and inference of slow thinking large language models. Our starting point is the lifting and projection of probability distributions on the observable and latent spaces, with the objective of representing complex data distributions by simple function families such as neural networks. A theory called "active lifting" is proposed, based on the sampling of latent sequences and an intrinsic drive to reduce uncertainty with maximum rate. It derives a large design space, containing the slow thinking models in a subspace that we call the static theory. These models are positioned on the representation hierarchy and sampler hierarchy induced by the static theory, and can be upgraded by climbing the two hierarchies. Active lifting further derives an inference process with an internal time axis, and a training objective that resembles minimum-length coding as well as the invention of languages. Thus, it characterizes the agency of perception, including the emergence of the slow thinking formats. Technical by-products of this theory include a three-stage pathway for improving slow thinking models, a unified approach to constructing encoders and generative models for all data modalities, a priori formation of human-like visual representations, and a possible solution to policy collapse.

While accuracy, robustness, and calibration are all essential for reliable neural networks, they are often studied separately; developing models that satisfy all three simultaneously remains a central challenge. Lipschitz-constrained models guarantee robustness by design, yet the manual selection of the Lipschitz constraint L governs the resulting accuracy-robustness trade-off, and their calibration properties remain largely underexplored. In this work, we highlight a theoretical and empirical link between the enforced Lipschitz constraint and Temperature Scaling, a state-of-the-art calibration method. Specifically, we find that for a given training scheme, there exists a non-trivial value L* that yields an out-of-the-box calibrated network, and that calibration acts as a principled criterion to select a well-defined operating point on the accuracy-robustness Pareto front. Leveraging these insights, we introduce Lipschitz Scaling Training (LiST), a novel training paradigm that iteratively adjusts the global Lipschitz constant to reach this operating point. Through a margin parameter in the training loss, LiST further enables the construction of a fully calibrated Pareto front, allowing users to navigate the accuracy-robustness trade-off while remaining calibrated throughout. At convergence, LiST also enables the reintegration of calibration data into training, improving sample efficiency without sacrificing calibration. We validate LiST on CIFAR-10/100 and Tiny-ImageNet, demonstrating competitive accuracy and robustness against constrained and unconstrained baselines, while remaining calibrated out of the box. Code is available at GitHub.

Subject-driven personalized text-to-image generation requires a pretrained diffusion model to acquire a specific subject from a few reference images while preserving subject identity, following novel text prompts, and maintaining sample diversity. Existing optimization-based methods instantiate subject adaptation through full fine-tuning, textual embedding optimization, or low-rank parameter updates; PaRa further constrains personalization from the perspective of parameter rank reduction. However, a uniform low-rank constraint or a uniform adapter strength cannot explicitly distinguish the capacity requirements of different denoising stages. Moreover, inference-time candidate selection driven mainly by identity similarity may compress the selected samples in the visual representation space. We decompose the problem into two complementary components: SPaRa denotes training-side stage-aware low-rank adaptation, DCAL denotes inference-side distribution-calibrated candidate selection, and SPaRa-DCAL denotes the combined framework. Theoretical analysis shows that timestep-dependent scaling controls the effective perturbation magnitude of a low-rank adapter, while identity-biased candidate selection restricts the radius of selected features around the reference center under explicit conditions. Auditable experiments under the SDXL and DreamBooth 30-subject protocol show that DCAL improves 1-LPIPS, CLIP-I, DINO-I, and CLIP-T on a fixed LoRA candidate pool, while revealing a clear trade-off with CLIP/DINO pairwise diversity and pairwise LPIPS. These results indicate that personalized generation should be evaluated through identity consistency, text alignment, and representation diversity rather than identity metrics alone.

While whole-body multimodal medical imaging scanners have been increasingly recognized for more effective medical applications, the excessive long acquisition time in PET-MR scanning is a major obstacle in more efficient clinical practice. Deep learning-based MRI translation provides a potential solution to reduce scan duration. However, current models often focus on specific anatomical regions and face challenges for whole-body scans that consists of highly heterogeneous feature distributions mainly due to (1) different anatomical regions across whole-body, and (2) lesions or pathological tissues. This paper tackles the challenges through a novel Heterogeneity-Adaptive Diffusion Schrodinger Bridge (HA-DSB) framework. By explicitly modeling translation as stochastic transport between source and target distributions, HA-DSB incorporates region context embeddings derived from a vision-language model (VLM) to enable region-specific modeling. To enhance fidelity of the pathological tissue, lesion-aware metabolic prior from PET is integrated directly into the bridge dynamics through a dual-stage guidance mechanism. Specifically, a PET-guided noise modulation module adaptively scales spatial diffusion perturbations during the forward process, while PET features are leveraged during the reverse process to selectively amplify lesion-relevant structures via an attention mechanism. Experiments demonstrate the superiority of our method across different body regions in whole-body MRI translation and show improved translation quality in lesion areas under PET guidance. Our code is available at Github.

We address the problem of efficiently sampling multimodal probability distributions, where standard Markov Chain Monte Carlo methods often suffer from poor mixing and mode trapping. To mitigate these issues, we propose Gradient-free Riemannian Langevin Sampler (GRiLS), a novel proposal that improves exploration without requiring gradient evaluations of the target density. Our approach introduces a Riemannian metric which reshapes the local geometry in order to facilitate transitions across modes. The resulting gradient-free MCMC algorithm is particularly suitable for complex, computationally expensive targets where derivatives are unavailable or impractical. The GRiLS proposal requires knowing the mean and covariance of the target density, which we estimate using an ensemble of interacting particles. Empirical results on multimodal benchmarks demonstrate that GRiLS achieves improved mixing compared to existing gradient-based and gradient-free MCMC approaches.

While generative models enable encoding of complex neuroimaging data for feature generation and reconstruction, developing optimal architectural frameworks with appropriate encoding and latent space processes is crucial for studying structural and functional properties of the brain. We design a multimodal generative framework for structural and functional magnetic resonance imaging (MRI) features through systematic evaluation of encoding strategies, latent multimodal fusion, and generative model selection. Using structural gray matter volume (GMV) and static functional network connectivity (sFNC) features from a large neuroimaging dataset, we analyze generative frameworks involving variational autoencoders (VAEs), transformers, generative adversarial networks (GANs), and diffusion models. Architectures that employ modality-aware graph encoding of functional connectivity into a lower-dimensional latent space outperform vectorized encoders or direct data space approaches. The proposed multimodal graph VAE (gMMVAE) surpasses alternative generative variants across multiple metrics for generation fidelity, reconstruction quality, efficiency, and latent space discriminability, highlighting its potential for robust multimodal neuroimaging analysis.

Generating signals on graphs requires permutation-equivariant models that exhibit stability with respect to relative structural perturbations. While favorable stability properties of Graph Neural Networks (GNNs) have been well documented, it is unclear how structural errors propagate through the dynamics of continuous generative flow models that are gaining traction for graph signal generation. In this paper, we analyze continuous normalized flow models parameterized by GNNs and show that permutation equivariance is preserved for both the resulting continuous-time ordinary differential equations and their discrete numerical approximations used as graph signal samplers. Our primary contribution is to derive explicit stability bounds on the generated probability distributions, which quantify how relative graph perturbations affect the final sampled signals. Motivated by these theoretical bounds, we introduce a stability-promoting regularized flow matching strategy that actively penalizes the spatial Lipschitz constant of the vector field during model training. Experiments using synthetic smooth signals on stochastic block model graphs and real-world fMRI signals on brain connectomes demonstrate that this bound-oriented approach yields generative models that are more robust to structural noise, without sacrificing output quality.

We consider the problem of finding stationary points for stochastic convex optimization problems. Rather than surrogates to stationarity, such as a proximity-to-stationarity guarantee or small gradient of the Moreau envelope, we ask for a stronger notion: that the subdifferential of the objective actually contains a small element. This criterion is non-trivial, because subdifferentials of convex functions fail to converge uniformly, even in arbitrarily small neighborhoods of the optimum. Our convergence guarantees rely on dimension theory to decompose the graph of the subdifferential of a convex function, showing how stochastic sampling preserves "pieces" of these graphs, and allowing effective application of proximal-point-like methods.

Deep generative models offer a promising paradigm for topology optimization, enabling rapid design exploration. However, these approaches lack intrinsic physics guidance, often leading to poor generalizability across unseen boundary conditions and the formation of floating material artifacts. To address these limitations, we propose Hierarchical Physics-Guided Diffusion (HPG-Diff), a novel diffusion framework that enforces physics consistency through two synergistic mechanisms. First, we introduce a hierarchical physics-guided strategy that aligns different precomputed physics features with the denoising process, guiding material distribution toward optimal load paths to enhance generalizability. Second, we propose a floating material suppression loss as a differentiable connectivity constraint inspired by thermal conduction to improve topological connectivity. By simulating a virtual heat propagation process from load positions, this mechanism explicitly penalizes floating material during training. Quantitative evaluations demonstrate that HPG-Diff achieves average compliance errors of 0.87% (in-distribution) and 5.29% (out-of-distribution), while reducing floating material ratios to 2.90% and 2.44%, respectively. Furthermore, case studies on a 3:1 rectangular domain, including cantilever and bridge benchmarks, provide preliminary evidence that lightweight LoRA fine-tuning with a small dataset can support the adaptation of HPG-Diff to rectangular non-square domains.

Color transfer aims to align the color distribution of a source image with that of a reference image while preserving structural and semantic consistency. However, existing methods often suffer from inaccurate global mapping, semantic misalignment, and visual artifacts. To address these issues, we propose ColorFM, an optimization-to-learning framework. ColorFM connects online optimization to offline inference by reformulating color transfer as the transport of pixel distributions along velocity fields via Flow Matching. Specifically, we introduce ColorFM-O, an instance-specific optimization scheme that fits the velocity field through hierarchical color coupling guided by semantic priors. By numerically integrating the induced flow trajectories, ColorFM-O produces precise and semantically consistent color transfer results, while generating high-quality paired data as pseudo-supervision. Building upon this, we design ColorFM-L, an efficient feed-forward model trained on the generated pairs. Through implicit state modeling, ColorFM-L extracts deep semantic features to predict flow parameters for bidirectional linearized transport, ensuring accurate color transfer. Extensive experiments demonstrate that ColorFM-L outperforms state-of-the-art methods in visual quality, structural fidelity, and semantic consistency, successfully combining the accuracy of optimization with the speed of feed-forward inference.

Quantum diffusion models provide a physics-consistent route to generative learning by formulating noising and denoising directly on quantum states. However, applying such models to classical high-dimensional data is constrained by the qubit cost of state encoding and the computational burden of simulating large density operators. We propose a scalable hybrid generative pipeline that combines a classical autoencoder for dimensionality reduction with a mixed-state quantum denoising diffusion probabilistic model (MSQuDDPM) operating in the learned latent space. The autoencoder compresses data into compact latent codes that can be embedded into a small-qubit Hilbert space, after which the quantum diffusion model learns a generative distribution over latent density operators and decodes samples back to the original domain. Algorithmically, we simplify the reverse dynamics by predicting an estimate of the clean state $ρ_0$ at timestep $t$ and computing the one-step reverse update via an analytic backward propagation rule, rather than learning an explicit predictor for $ρ_{t-1}$. We demonstrate the proposed approach on MNIST image generation and discuss how mixed-state quantum diffusion can serve as a practical backbone for hybrid quantum--classical generative modeling under realistic qubit budgets.

Diffusion models represent a leading paradigm for graph generation, with notable impact in domains such as molecular design. Yet, scaling these models to large graphs remains an open problem. We approach this question in the dense-graph setting through the lens of graphons, the size-agnostic limit objects of dense graph sequences, to study how structural graph statistics behave across node-size scales. This perspective leads to DiPhon, a diffusion framework for size-scalable graph generation. Specifically, we formulate a continuous diffusion process on the graphon space via a Jacobi stochastic differential equation (SDE), and propose DiPhon, a discretized graph-level process that mimics these dynamics on finite graphs. We further derive the corresponding reverse-time process, which requires access to the marginal score. For the Jacobi process, this score interestingly admits a tractable form, which we estimate from data via graph denoising and plug into the reverse process to generate graph samples. We prove that DiPhon matches exactly the first moment of the marginal distributions induced by the continuous graphon process, and approximates the second moment up to a closed-form discrepancy. Thus, DiPhon inherits key size-agnostic statistical properties of the graphon dynamics, providing a principled route toward scalable graph generation. Empirically, we demonstrate this scalability by training on small graphs and generating progressively larger graphs at inference time, without retraining, while preserving their core topological properties.

We study the recovery of sparse functions from finite, noisy, and indirect observations in the framework of statistical inverse learning. The unknown is modeled as an element of $\ell^1$, and observations are generated through a possibly nonlinear forward operator $A:\ell^1\to H$, where $H$ is a vector-valued reproducing kernel Hilbert space. We propose an $\ell^1$-regularized empirical risk minimizer and develop a theoretical analysis of its statistical properties. Under mild assumptions, we establish almost-sure consistency and derive non-asymptotic high-probability convergence rates in both the prediction and $\ell^1$ reconstruction norms. The rates depend on the source smoothness parameter $r$, characterized by a variational source condition, and the effective dimension exponent $b$, describing the polynomial spectral decay of the covariance operator. We further prove matching minimax lower bounds, showing that the obtained convergence rates are optimal. To relate the theory to practical sparsity models, we consider finitely smoothing operators of the form $A=G\circ S$, where $S$ is a synthesis operator, and show that approximation-space assumptions imply the required variational source conditions. In particular, we prove that membership in the approximation space $k_t$ is equivalent to polynomial decay of the best $n$-term approximation error. Finally, we verify the assumptions for two representative inverse problems: reaction coefficient identification in elliptic PDEs and sparse computed tomography. For filtered Radon transforms, we derive explicit effective-dimension asymptotics, yielding concrete convergence rates for standard image models and sparsifying systems.

Sparse precision matrix estimation provides an interpretable and computationally efficient framework for modeling conditional dependencies in high-dimensional, low-sample-size data. A recurring challenge is appropriately selecting the regularization parameter that controls estimator sparsity and strikes a balance between underfitting and overfitting. We propose a closed-form, matrix-valued regularization parameter derived from the sampling distribution of the first-order optimality conditions of the $\ell_1$-regularized Gaussian maximum-likelihood estimator. By prescribing the probability that each nonzero entry of the estimator satisfies its optimality condition under resampling, we eliminate the need for cross-validation. The resulting regularization parameter is shown to attain asymptotic scaling properties that, under standard conditions, provide consistency and sparsistency of the estimator. On synthetic Gaussian and non-Gaussian datasets, as well as real-world gene microarray and neuroimaging applications, the proposed approach achieves estimation accuracy comparable to cross-validation, delivers superior support recovery, and reduces runtime by several orders of magnitude.

This paper introduces Diffusion Semi-Relaxed Fused Gromov-Wasserstein (DsrFGW), a novel method for graph comparison that unifies node features and structural connectivity through optimal transport. While traditional Gromov-Wasserstein and semi-relaxed variants (srGW, srFGW) capture graph structure, they often struggle with sparse, noisy, or partially observed graphs. Inspired by Graph Diffusion Distance, which posits graphs are similar if they enable similar information transmission patterns, DsrFGW incorporates diffusion processes allowing information propagation across nodes, capturing local and global structural patterns while reducing sensitivity to noise or missing edges. An extensive evaluation on 36 synthetic pairwise graph matching tasks (easy, medium, hard) demonstrates consistent superiority over srFGW, achieving accuracy improvements of 0-20 percentage points and dramatic Adjusted Rand Index (ARI) gains: in medium-difficulty scenarios, srFGW often achieves negative ARI (worse than random) while DsrFGW offers better performance in terms of both internal and external clustering quality measures (i.e., Adjusted Rank Index and Accuracy with respect to the true underlying clusters, respectively). Even under severe noise, DsrFGW improves clustering quality in 92% of the synthetic tasks with optimal diffusion scales adapting to problem difficulty, establishing DsrFGW as a robust framework for graph comparison under structural uncertainty.

Rough path signatures are a universal feature map for continuous paths and, via the expected signature, characterise path distributions. These guarantees do not directly extend to cadlag paths of Temporal Point Processes (TPPs), limiting the use of signature methods for event sequences. Furthermore, neural TPP models, including recent generative approaches, optimise per-event objectives with no global sequence-level loss, while evaluation of variable-length event sequences lacks distributional discrepancy measures. This paper proposes a common pathwise framework for addressing these limitations. We introduce the interarrival embedding, a stable, injective lift from jump paths to continuous paths of bounded variation, extending signature methods to discrete event sequences. Our theoretical contributions give rise to sigTPP, the first signature-based generative model for TPPs, trained using a path-level loss on complete trajectories. We further analyse the space of counting paths and derive three distributional discrepancies, providing mathematically justified tools for evaluating generative TPP models. Across synthetic and real-world datasets, sigTPP achieves the best average rank based on eight complementary metrics, outperforms or is within a standard error of the strongest baseline in 64% of the dataset-metric pairs, and according to a relative score, improves against every baseline by at least 19% on average.

Determinantal point processes have recently emerged as a kernel-based alternative to standard independent sampling for constructing efficient minibatches, coresets, and other compact representations of large-scale datasets. In particular, sampling mechanisms based on DPPs are believed to demonstrate better approximation properties compared to classical i.i.d. samplers, even at the scale of the exponent. One of the key strengths of DPP based samplers is that they can be deployed over very general spaces, in contrast to more classical sampling methods beyond i.i.d. which tend to work in very well-structured settings, principally Euclidean spaces. In this work, we establish explicit rate guarantees for determinantal sampling in spaces that extend far beyond known Euclidean setups, focusing on spectral kernels obtained from eigenspaces of naturally associated Laplacian and other Markov diffusion operators. This includes, in particular, Riemannian manifolds and weighted networks. In determinantal sampling from compact Riemannian manifolds, we establish sampling rates that automatically pick up the intrinsic dimensionality $d_{\text{int}}$ of the underlying manifold. In the setting of networks, we investigate DPP-based samplers on the celebrated k-nearest neighbour graphs, as well as weighted random geometric graphs, and demonstrate a similar improved dependence on the intrinsic dimensionality of the data. Overall, our approach achieves guarantees of $\big(\text{sample size}\big)^{-\frac{1}{2}-\frac{1}{2d_{\text{int}}}}$ that match known rates on Euclidean spaces of comparable dimension. In terms of techniques, we connect to the celebrated Weyl's Law for manifold spectra, and leverage tools from the theory of Markov diffusions and Dirichlet forms as well as certain ingredients from the theory of pseudodifferential operators, which could be of independent interest in this area.

We propose D2PO (Dynamic Direct Preference Optimization), a principled framework for optimizing diffusion sampling policies with respect to timestep schedules and classifier-free guidance (CFG) weights. Our work is motivated by a fundamental limitation of existing student-teacher regression frameworks; low-NFE student samplers are trained to mimic high-NFEteachers, often sacrificing high-frequency texture fidelity while preserving coarse global structures, thereby misaligning the sampler with perceptual quality. D2PO addresses this challenge by reformulating sampler optimization as a preference-based alignment problem, leveraging the Direct Preference Optimization (DPO) framework. To make DPO applicable to diffusion samplers, we model the sampling policy as an energy-based model (EBM), transforming preference comparisons into tractable energy differences. We further introduce a novel energy formulation derived directly from the pretrained score network, enabling preference evaluation in perturbed spaces that jointly capture structural consistency and fine-grained details. Moreover, we introduce dynamic preferences, where the preferred samples used for alignment progressively improve as the sampling policies are learned. This self-improving mechanism replaces rigid static teacher supervision with an iterative, preference-guided refinement process, providing progressively stronger alignment signals. Extensive experiments demonstrate that D2PO aligns diffusion samplers with perceptual quality more faithfully, unlocking the full potential of high-quality teachers and consistently outperforming conventional regression-based schedulers under low-NFE constraints.

Sampling stochastic signals supported on a graph underlies many graph machine learning tasks, including recommender systems, forecasting in financial markets, and wireless network optimization. In these settings, the target signals are realizations of unknown conditional distributions. However, prevailing approaches rely mostly on intricate, application-tailored designs that often regress to a conditional mean instead of sampling from the conditional law. This paper unifies such problems as conditional graph signal generative modeling and tackles them with a single denoising diffusion framework. We learn a reverse diffusion process, parametrized by graph neural networks (GNNs), that draws graph signals conditioned directly on the graph topology and on node-feature side information. The reverse process is realized by a novel architecture, the U-Graph Neural Network (U-GNN), which generalizes the image-convolutional U-Net to graph-structured signals. The U-GNN performs multi-resolution encoder--decoder processing in which pooling and unpooling reduce to a learned node selection, expressed by nested selection matrices, and a zero-padded lifting of coarse signals back to the full node set. The graph convolutions are carried out on the original graph, with a stride that sets their hop reach, so the U-GNN bypasses explicit graph coarsening at every resolution. We demonstrate our method on two generative tasks: stock price forecasting and optimal wireless resource allocation, with extensive numerical results in both domains.

Diffusion models offer a powerful framework for sampling from complex probability densities by learning to reverse a noising process. A common approach involves solving for the time-reversed stochastic differential equation (SDE), which requires the score function of the evolving sample distribution. The logarithm of this distribution's density is governed by a Hamilton-Jacobi-Bellman (HJB) type partial differential equation (PDE). However, current methods for solving this PDE, such as PINNs or trajectory-based techniques, often suffer from long training times and significant sensitivity to hyperparameter tuning. In this work, we introduce a novel and efficient solver for the underlying HJB equation based on the functional tensor train (FTT) format. The FTT representation leverages latent low-rank structures to efficiently approximate high-dimensional functions, enabling both model compression and rapid computation. By integrating this efficient representation with a backward-in-time iterative scheme derived from backward stochastic differential equations (BSDEs), we develop a fast, robust and accurate sampling method. Our approach overcomes primary bottlenecks of existing techniques, enabling high-fidelity sampling from challenging target distributions with improved efficiency.

The limited-memory BFGS (L-BFGS) algorithm is a cornerstone of large-scale optimization due to its linear memory and computational costs. However, in ill-conditioned or non-convex landscapes, the implicit inverse Hessian approximation can suffer from an exploding condition number, leading to numerical instability and degraded convergence. To address this, we propose Two-Sided L-BFGS, a safeguarded variant that dynamically constrains the condition number of the inverse Hessian operator via a two-sided geometric envelope. Moreover, we show that Two-Sided L-BFGS preserves accumulated curvature information and maintains standard $O(mn)$ memory and per-iteration time complexities. We prove that this geometric envelope yields a uniform bound on the condition number of every inverse Hessian approximation generated by the algorithm. By tracking the algebraic evolution of the extreme eigenvalues through $m$ consecutive quasi-Newton updates starting from a scaled identity matrix, the resulting bound is expressed explicitly as a function of the memory depth, problem dimension, and envelope hyperparameters. Moreover, we show that Two-Sided L-BFGS preserves asymptotic global convergence in non-convex regimes under standard smoothness and strong Wolfe line-search assumptions, matching the theoretical guarantees of L-BFGS variants utilizing the Li-Fukushima cautious update rule. Numerical experiments on high-dimensional optimization problems demonstrate that the proposed method maintains well-conditioned inverse Hessian approximations and improves robustness and convergence behavior on ill-conditioned benchmarks.

We present K-ABENA (K-Adaptive Backpropagation with Error-based N-exclusion Algorithm), a selective gradient computation framework that reduces per-iteration training cost by excluding a fraction of low-loss ("minor") observations from the backward pass. Its canonical form (v3) combines a defensive-mixture sampling design over the minor set with Horvitz-Thompson inverse-probability reweighting, yielding a design-unbiased Horvitz-Thompson gradient estimator (Lemma 2) and whose self-normalized practical variant carries a bias of order O(1/m) with an explicit constant (Lemma 3). We prove an O(1/sqrt(T)) non-convex convergence guarantee for SGD under the estimator, with an additive term that quantifies the residual bias (Theorem 1). We further prove that uncompensated loss-based selection - a family that includes OHEM, SBP, and the two earlier K-ABENA variants - admits no stationary point at any minimizer where its selection bias is bounded away from zero (Proposition 2), and we quantify this failure empirically: at 0.17% class imbalance, uncompensated variants reach test AUC 0.53-0.62 versus 0.9998 for full-batch SGD, while the compensated estimator attains 0.9991 at identical 28.4% compute savings. On real datasets (Breast Cancer, Digits, Wine, Diabetes) the compensated estimator is statistically indistinguishable from full-batch SGD (paired permutation tests, p >= 0.5; Section 7) while saving 28-54% of per-epoch gradient computation. A biased "regularized mode" (the earlier half-domain variant) is retained as an option with a proven exact bias decomposition (Lemma 5) and quantified contraindications: it collapses to 0.386 accuracy under 40% label noise (baseline: 0.832) and to 0.53 AUC under extreme imbalance. Every advantage and every limitation reported in this paper is either proved or measured; all experiments are CPU-scale (NumPy/scikit-learn) and their scope is stated explicitly.

This paper investigates feature learning within the framework of the deep Ritz method for solving the stationary Schrödinger equation with Neumann boundary conditions. We first analyze the convergence of Riemannian gradient descent in an agnostic setting, where the hypothesis function is restricted to a single-index model while the PDE solution is arbitrary. We prove that gradient descent reaches an approximate global minimum: after T = O(log(1/ε)) iterations, the loss is within εof a constant multiple of the optimal loss. We then examine the loss landscape when the source term of the PDE itself follows a single-index model, considering hypothesis functions given by either a single-index model or a two-neuron multi-index model. In the single-index case, we show that the minimum Ritz energy is attained at the feature vector aligned with that of the source term. In the two-neuron case, we study the landscape of regularized Ritz losses and characterize how a second feature emerges, given that the first feature is aligned with the source, as the regularization parameter varies. Finally, numerical experiments are presented to validate the feature emergence theory in the two-neuron setting.

A learning-enabled disturbance-rejection framework based on a Neural Extended State Observer (Neural-ESO) is presented in this letter. Unlike existing learning-based control methods that largely rely on the learned model once deployed, Neural-ESO adopts a dual-pathway architecture: a predictive pathway uses a neural network to provide a feedforward disturbance estimate that accelerates convergence, while a corrective pathway employs a conventional ESO to compensate prediction errors and prevent over-reliance on the neural component. Using Lyapunov theory and a small-gain analysis, we show that enforcing a Lipschitz bound on the learning component guarantees uniform ultimate boundedness of the closed-loop error dynamics. The proposed framework is validated on a quadrotor landing task subject to strong ground-effect disturbances across normal and out-of-distribution scenarios, demonstrating accuracy-robustness trade-off and greater operational reliability during training, deployment, and transfer compared with state-of-the-art baselines.

Under a fixed privacy budget, the utility of differentially private (DP) training is ultimately determined by its optimization efficiency. Standard first-order DP optimizers such as DP-SGD rely solely on local gradients and ignore the underlying loss curvature. This geometric blindness causes severe zigzagging in ill-conditioned landscapes, squandering precious privacy budgets on inefficient iterations. Practitioners are thus trapped in a bind: either stop training prematurely or inject massive per-step noise, both of which critically compromise final model utility. Natural Gradient Descent (NGD) resolves this by preconditioning gradients with curvature, aligning updates with the loss geometry and extracting more efficient signal from every noisy step, offering a principled pathway to break the privacy-utility bottleneck. Despite its theoretical appeal, directly integrating NGD with DP introduces fundamental challenges: curvature estimation itself consumes prohibitive privacy budgets, isotropic DP operations conflict with the anisotropic scaling of NGD, and the inverse curvature catastrophically amplify parameter updates in flat directions, causing training instability. We propose DP-NGD, a practical framework that systematically addresses these obstacles by decoupling curvature estimation from private data, reconciling isotropic DP constraints with anisotropic second-order optimization via a whitened-space mechanism, and dynamically clamping the curvature to stabilize training. Extensive experiments on standard benchmarks demonstrate that DP-NGD achieves state-of-the-art accuracy, breaking through the utility ceilings of first-order baselines while delivering up to a $10\times$ convergence speedup under the same privacy budget.

We study the infinite-width Gaussian-process limit of random neural networks through the lens of tensor programs, and we provide a quantitative convergence theory in Wasserstein distance. Our main result gives explicit finite-width error bounds, of order inverse square-root of the widths between finite-network executions and their Gaussian-process limits. The framework is architecture-agnostic and covers feed-forward models together with weight-sharing schemes relevant for recurrent and transformer-type architectures.

Denoising graphs is a fundamental problem in graph learning and the core operation of graph diffusion models. Attention-based architectures like graph transformers have recently shown promise in denoising graphs. However, our principled understanding of attention-based graph denoising remains limited, making it unclear whether standard attention is the right mechanism for this task. Here we show that, under a denoising objective, linear attention is suboptimal and can only learn an average spectral denoising filter over the training distribution. This creates a fundamental limitation as graphs often vary spectrally across the distribution. To overcome this limitation, we introduce Spectral Attention, which directly utilizes the input graph spectrum and provably outperforms linear attention by a margin governed by the spectral diversity of the distribution. We then derive Graph Convolutional Attention (GCA), a practical and permutation-equivariant realization of this idea that implements spectral denoising through graph-filtered queries and keys. For stochastic block models, GCA provably matches the idealized Spectral Attention mechanism. We further show that the softmax operation, that follows the attention, provides additional denoising by approximately projecting noisy eigenvectors onto the clean eigenspace. Empirically, replacing linear attention with GCA consistently improves graph denoising and diffusion on synthetic and real datasets, with gains strongly correlated with spectral diversity. In DiGress, GCA matches standard graph-transformer performance without computing expensive structural features, and when combined with the recently proposed PEARL positional encodings, avoids explicit eigendecomposition computations resulting in faster inference without degrading quality. The code can be found here: github.com/shervinkhalafi/graph_conv_att

The increasing uncertainty from flexible demand and renewable generation has made distributionally robust optimization (DRO) an important tool for robust power system dispatch. DRO relies on forecast scenarios to construct ambiguity sets, but conventional scenario generation pipelines are often trained in an accuracy-oriented manner and may neglect spatial correlations among uncertainties. This mismatch can produce ambiguity sets that are statistically plausible but suboptimal for downstream operation. This work proposes a decision-focused generative framework for correlated scenario generation in DRO-based dispatch. Instead of training generative models solely to fit the historical uncertainty distribution, the proposed framework optimizes generated scenarios according to their induced downstream operational cost. The proposed framework is tailored to mainstream generative models, including variational autoencoders, generative adversarial networks, and diffusion models, while capturing the joint distribution of uncertainties across buses. To improve computational tractability, we further develop a differentiable scenario selector that selects decision-relevant scenarios from a generated pool and can be trained within the same decision-focused pipeline. Case studies demonstrate that the proposed framework effectively reduces 0.80%-2.02% operational cost across different generative models compared to accuracy-oriented methods.

Many problems in science and engineering are difficult to model accurately, either due to unknown physical mechanisms, poorly quantified measurement uncertainty, or prohibitive computational costs of high-fidelity simulations. These challenges limit the applicability of classical probabilistic inference methods such as Markov chain Monte Carlo, especially in high-dimensional Bayesian inverse problems. As data from scientific experiments become increasingly available, machine learning methods offer a flexible alternative to explicit parametric modelling. We study neural likelihood approximation, where the goal is to learn the likelihood function directly from data without explicit knowledge of the underlying data-generating process. A common approach trains likelihood surrogates by minimizing the Kullback-Leibler divergence between the true posterior and an approximate posterior, which is equivalent to minimizing the expected negative log-likelihood. This work improves the theoretical foundations of neural likelihood approximation by alleviating limitations of restrictive model classes: we show that, by working with un-normalized potentials and folding normalization into the training objective, the resulting learning problem is strictly convex. We show that empirical minimizers of the resulting data-driven objective converge to the true likelihood as the sample size grows. Numerical experiments for the neural likelihood approximation are conducted for a deblurring and a non-linear PDE based imaging problem.