Neural network surrogates with uncertainty quantification for inverse problems in partial differential equations

Inverse problems for differential equations arise throughout science and engineering, where one seeks to infer unknown model parameters from noisy or incomplete observations. Traditional numerical methods for these problems are often computationally expensive, particularly in Bayesian settings where evaluating the likelihood becomes costly for complex forward models and high-dimensional parameter spaces. To address this challenge, we introduce DeepGaLA, a neural-network surrogate for differential equation solvers that provides uncertainty-aware predictions, reducing overconfident inference when training data are limited. To evaluate the fidelity of the surrogate-induced posterior approximations in practice, we show that a short run of delayed-acceptance Markov chain Monte Carlo can serve as an effective diagnostic. Across a range of numerical experiments, DeepGaLA delivers forward-model approximations with accuracy comparable to established Gaussian-process surrogates, while better maintaining efficiency as parameter dimension grows. Moreover, it can incorporate differential-equation constraints, including in nonlinear settings. Overall, these results indicate that uncertainty-quantified neural surrogates can enable scalable and reliable Bayesian inference for inverse problems in complex systems.

Half a Link can Be Enough to Predict a Whole Link: Understanding Generalization in Knowledge Graph Foundation Models

Knowledge graph (KG) foundation models (KGFMs) are zero-shot generalizers: trained once, they can predict links on unseen graphs without retraining. However, understanding when and how they can robustly generalize across KGs is still an open question. In this paper, we shed some light on their generalization mechanisms highlighting how their performance on unseen KGs is not uniform when it comes to partially seen links, which we call half-links. In fact, we show that to predict a test triple $(h,r,t)$ it might suffice in practice to have observed the half-link $(h,r)$ or $(r,t)$ in the inference graph. This yields a taxonomy of four scenarios when combinations of these half-links are observed or not. In a rigorous stratified analysis over these scenarios, we reveal that SoTA KGFMs use seen half links for predictions, while unseen half-links pose different challenges. As such, our finer-grained taxonomy can be a diagnostic protocol for robust KGFM generalization and highlights where novel KGFMs can improve.

Even More Guarantees for Variational Inference in the Presence of Symmetries

When approximating an intractable density via variational inference (VI) the variational family is typically chosen as a simple parametric family that very likely does not contain the target. This raises the question: Under which conditions can we recover characteristics of the target despite misspecification? In this work, we extend previous results on robust VI with location-scale families under target symmetries. We derive sufficient conditions guaranteeing exact recovery of the mean when using the forward Kullback-Leibler divergence and $α$-divergences. We further show how and why optimization can fail to recover the target mean in the absence of our sufficient conditions, providing initial guidelines on the choice of the variational family and $α$-value.

MIXAR: Scaling Autoregressive Pixel-based Language Models to Multiple Languages and Scripts

Pixel-based language models are gaining momentum as alternatives to traditional token-based approaches, promising to circumvent tokenization challenges. However, the inherent perceptual diversity across languages poses a significant hurdle for multilingual generalization in pixel space. This paper introduces MIXAR, the first generative pixel-based language model trained on eight different languages utilizing a range of different scripts. We empirically evaluate MIXAR against previous pixel-based models as well as comparable tokenizer-based models, demonstrating substantial performance improvement on discriminative and generative multilingual tasks. Additionally, we show how MIXAR is robust to languages never seen during the training. These results are further strengthened when scaling the model to 0.5B parameters which not only improves its capabilities in generative tasks like LAMBADA but also its robustness when challenged with input perturbations such as orthographic attacks.

Can VLMs Reason Robustly? A Neuro-Symbolic Investigation

Vision-Language Models (VLMs) have been applied to a wide range of reasoning tasks, yet it remains unclear whether they can reason robustly under distribution shifts. In this paper, we study covariate shifts in which the perceptual input distribution changes while the underlying prediction rules do not. To investigate this question, we consider visual deductive reasoning tasks, where a model is required to answer a query given an image and logical rules defined over the object concepts in the image. Empirically, we find that VLMs fine-tuned through gradient-based end-to-end training can achieve high in-distribution accuracy but fail to generalize under such shifts, suggesting that fine-tuning does not reliably induce the underlying reasoning function. This motivates a neuro-symbolic perspective that decouples perception from reasoning. However, we further observe that recent neuro-symbolic approaches that rely on black-box components for reasoning can still exhibit inconsistent robustness across tasks. To address this issue, we propose VLC, a neuro-symbolic method that combines VLM-based concept recognition with circuit-based symbolic reasoning. In particular, task rules are compiled into a symbolic program, specifically a circuit, which executes the rules exactly over the object concepts recognized by the VLM. Experiments on three visual deductive reasoning tasks with distinct rule sets show that VLC consistently achieves strong performance under covariate shifts, highlighting its ability to support robust reasoning.

A Sobering Look at Tabular Data Generation via Probabilistic Circuits

Tabular data is more challenging to generate than text and images, due to its heterogeneous features and much lower sample sizes. On this task, diffusion-based models are the current state-of-the-art (SotA) model class, achieving almost perfect performance on commonly used benchmarks. In this paper, we question the perception of progress for tabular data generation. First, we highlight the limitations of current protocols to evaluate the fidelity of generated data, and advocate for alternative ones. Next, we revisit a simple baseline -- hierarchical mixture models in the form of deep probabilistic circuits (PCs) -- which delivers competitive or superior performance to SotA models for a fraction of the cost. PCs are the generative counterpart of decision forests, and as such can natively handle heterogeneous data as well as deliver tractable probabilistic generation and inference. Finally, in a rigorous empirical analysis we show that the apparent saturation of progress for SotA models is largely due to the use of inadequate metrics. As such, we highlight that there is still much to be done to generate realistic tabular data. Code available at https://github.com/april-tools/tabpc.

An Embarrassingly Simple Way to Optimize Orthogonal Matrices at Scale

Orthogonality constraints are ubiquitous in robust and probabilistic machine learning. Unfortunately, current optimizers are computationally expensive and do not scale to problems with hundreds or thousands of constraints. One notable exception is the Landing algorithm (Ablin et al., 2024) which, however comes at the expense of temporarily relaxing orthogonality. In this work, we revisit and improve on the ideas behind Landing, enabling the inclusion of modern adaptive optimizers while ensuring that orthogonal constraints are effectively met. Remarkably, these improvements come at little to no cost, and reduce the number of required hyperparemeters. Our algorithm POGO is fast and GPU-friendly, consisting of only 5 matrix products, and in practice maintains orthogonality at all times. On several challenging benchmarks, POGO greatly outperforms recent optimizers and shows it can optimize problems with thousands of orthogonal matrices in minutes while alternatives would take hours. As such, POGO sets a milestone to finally exploit orthogonality constraints in ML at scale. A PyTorch implementation of POGO is publicly available at https://github.com/adrianjav/pogo.

The Theory and Practice of MAP Inference over Non-Convex Constraints

In many safety-critical settings, probabilistic ML systems have to make predictions subject to algebraic constraints, e.g., predicting the most likely trajectory that does not cross obstacles. These real-world constraints are rarely convex, nor the densities considered are (log-)concave. This makes computing this constrained maximum a posteriori (MAP) prediction efficiently and reliably extremely challenging. In this paper, we first investigate under which conditions we can perform constrained MAP inference over continuous variables exactly and efficiently and devise a scalable message-passing algorithm for this tractable fragment. Then, we devise a general constrained MAP strategy that interleaves partitioning the domain into convex feasible regions with numerical constrained optimization. We evaluate both methods on synthetic and real-world benchmarks, showing our % approaches outperform constraint-agnostic baselines, and scale to complex densities intractable for SoTA exact solvers.

To Neuro-Symbolic Classification and Beyond by Compiling Description Logic Ontologies to Probabilistic Circuits

Background: Neuro-symbolic methods enhance the reliability of neural network classifiers through logical constraints, but they lack native support for ontologies. Objectives: We aim to develop a neuro-symbolic method that reliably outputs predictions consistent with a Description Logic ontology that formalizes domain-specific knowledge. Methods: We encode a Description Logic ontology as a circuit, a feed-forward differentiable computational graph that supports tractable execution of queries and transformations. We show that the circuit can be used to (i) generate synthetic datasets that capture the semantics of the ontology; (ii) efficiently perform deductive reasoning on a GPU; (iii) implement neuro-symbolic models whose predictions are approximately or provably consistent with the knowledge defined in the ontology. Results We show that the synthetic dataset generated using the circuit qualitatively captures the semantics of the ontology while being challenging for Machine Learning classifiers, including neural networks. Moreover, we show that compiling the ontology into a circuit is a promising approach for scalable deductive reasoning, with runtimes up to three orders of magnitude faster than available reasoners. Finally, we show that our neuro-symbolic classifiers reliably produce consistent predictions when compared to neural network baselines, maintaining competitive performances or even outperforming them. Conclusions By compiling Description Logic ontologies into circuits, we obtain a tighter integration between the Deep Learning and Knowledge Representation fields. We show that a single circuit representation can be used to tackle different challenging tasks closely related to real-world applications.

Can LLMs Compress (and Decompress)? Evaluating Code Understanding and Execution via Invertibility

LLMs demonstrate strong performance on code benchmarks, yet round-trip code execution reveals limitations in their ability to maintain consistent reasoning across forward and backward execution. We present RoundTripCodeEval (RTCE), a comprehensive benchmark consisting of four distinct code execution reasoning tasks designed to rigorously test round-trip consistency. RTCE provides an execution-free, exact-match evaluation of bijection fidelity, assessing whether models preserve a consistent one-to-one mapping between encoding and decoding operations across various algorithms and directions. We systematically evaluate state-of-the-art Code-LLMs using zero-shot prompting, supervised fine-tuning on execution traces, and self-reflection mechanisms. Each yields modest improvements, but none closes the gap, indicating that current LLMs struggle with true round-trip consistency, which demonstrates that they lack the internal coherence required for trustworthy code reasoning. RTCE surfaces several new and previously unmeasured insights that are not captured by existing I/O-prediction, execution-reasoning, or round-trip natural-language benchmarks. We will release the code and the dataset upon acceptance.