Technology
On the Wasserstein Gradient Flow Interpretation of Drifting Models
Gretton, Arthur, Wenliang, Li Kevin, Galashov, Alexandre, Thornton, James, De Bortoli, Valentin, Doucet, Arnaud
Recently, Deng et al. (2026) proposed Generative Modeling via Drifting (GMD), a novel framework for generative tasks. This note presents an analysis of GMD through the lens of Wasserstein Gradient Flows (WGF), i.e., the path of steepest descent for a functional in the space of probability measures, equipped with the geometry of optimal transport. Unlike previous WGF-based contributions, GMD can be thought of as directly targeting a fixed point of a specific WGF flow. We demonstrate three main results: first, that one algorithm proposed by Deng et al. (2026) corresponds to finding the limiting point of a WGF on the KL divergence, with Parzen smoothing on the densities. Second, that the algorithm actually implemented by Deng et al. (2026) corresponds to a different procedure, which bears some resemblance to the fixed point of a WGF on the Sinkhorn divergence, but lacks certain desirable properties of the latter. Third, the same same idea can be extended to the limiting point of other WGFs, including the Maximum Mean Discrepancy (MMD), the sliced Wasserstein distance, and GAN critic functions.
Spectral Dynamics in Deep Networks: Feature Learning, Outlier Escape, and Learning Rate Transfer
Lauditi, Clarissa, Pehlevan, Cengiz, Bordelon, Blake
We study the evolution of hidden-weight spectra in wide neural networks trained by (stochastic) gradient descent. We develop a two-level dynamical mean-field theory (DMFT) that jointly tracks bulk and outlier spectral dynamics for spiked ensembles whose spike directions remain statistically dependent on the random bulk. We apply this framework to two settings: (1) infinite-width nonlinear networks in mean-field/$ฮผ$P scaling and (2) deep linear networks in the proportional high-dimensional limit, where width, input dimension, and sample size diverge with fixed ratios. Our theory predicts how outliers evolve with training time, width, output scale, and initialization variance. In deep linear networks, $ฮผ$P yields width-consistent outlier dynamics and hyperparameter transfer, including width-stable growth of the leading NTK mode toward the edge of stability (EoS). In contrast, NTK parameterization exhibits strongly width-dependent outlier dynamics, despite converging to a stable large-width limit. We show that this bulk+outlier picture is descriptive of simple tasks with small output channels, but that tasks involving large numbers of outputs (ImageNet classification or GPT language modeling) are better described by a restructuring of the spectral bulk. We develop a toy model with extensive output channels that recapitulates this phenomenon and show that edge of the spectrum still converges for sufficiently wide networks.
A PAC-Bayes Approach for Controlling Unknown Linear Discrete-time Systems
Luo, Yujia, Pu, Ye, Manton, Jonathan H., Zhu, Jingge
This paper presents a PAC-Bayes framework for learning controllers for unknown stochastic linear discrete-time systems, where the system parameters are drawn from a fixed but unknown distribution. We derive a data-dependent high probability bound on the performance of any learned (stochastic) controller, and propose novel efficient learning algorithms with theoretical guarantees, which can be implemented for both finite and infinite controller spaces. Compared to prior work, our bound holds for unbounded quadratic cost. In the special case where LQG is optimal, our numerical results suggest that the learned controllers achieve comparable performance to LQG.
Information Processing Capacity of Stationary Physical Systems: Theory, Data-efficient Estimation Methods, and Photonic Demonstration
Ramachandran, Rahul Uma, Massar, Serge
Physical computing systems provide a promising route toward hardware-native machine learning, but their computational capabilities remain difficult to characterize in a principled, task-independent, and data-efficient way. We extend the Information Processing Capacity (IPC) framework to stationary physical computing systems and establish several fundamental results: individual capacities are bounded between zero and one, their sum over a complete basis is bounded by the number of readouts, and noise strictly reduces this bound. We address the finite-sample estimation of IPC and derive the asymptotic form of the systematic positive bias affecting naive estimators. Building on these results, we introduce data-efficient estimation methods based on Richardson extrapolation and Sobol quasi-random sampling. We validate the framework experimentally using a photonic computing system based on picosecond laser pulses propagating through a nonlinear optical fibre. By varying the laser power and fibre length, we observe systematic shifts of the IPC distribution toward higher-order nonlinear capacities induced by the Kerr effect. Finally, we demonstrate that the total IPC strongly correlates with performance on benchmark machine-learning tasks and provides a reliable estimate of the effective dimensionality of the system. These results establish IPC as a practical bridge between the intrinsic dynamics of physical computing systems and their machine-learning performance.
Fast Reconstruction of Exact Maxwell Dynamics from Sparse Data
DeGenaro, Dan, Li, Xin, Amo, Obed, Pokojovy, Michael, Bargal, Sarah Adel, Lange-Hegermann, Markus, Raiลฃฤ, Bogdan
We introduce FLASH-MAX, a shallow, exact-by-construction neural network architecture for predicting homogeneous electromagnetic fields from sparse pointwise observations. Each hidden neuron represents a separate exact solution to Maxwell's equations, so that the network satisfies the governing equations symbolically by construction and can be trained end-to-end from sparse data within seconds. We prove a universal approximation result showing that this exact model class remains universal on arbitrary domains. FLASH-MAX reaches sub-1% relative validation error from about 1K sparse pointwise observations in seconds, all while maintaining a zero PDE residual, and keeps single-digit errors even for only 100 observations sampled from 3D space. These results suggest that moving governing structure from the loss into the hypothesis class can dramatically improve the trade-off between precision and optimization speed in scientific machine learning.
The Attribution Impossibility: No Feature Ranking Is Faithful, Stable, and Complete Under Collinearity
Caraker, Drake, Arnold, Bryan, Rhoads, David
No feature ranking can be simultaneously faithful, stable, and complete when features are collinear. For collinear pairs, ranking reduces to a coin flip. We prove this impossibility, quantify it for four model classes, resolve it via ensemble averaging (DASH), and machine-verify it with 305 Lean 4 theorems. We characterize the complete attribution design space: exactly two families of methods exist -- faithful-complete methods (unstable, with rankings that flip up to 50% of the time) and ensemble methods like DASH (stable, reporting ties for symmetric features) -- and no method lies outside this dichotomy. The impossibility is quantitative: the attribution ratio diverges as 1/(1-rho^2) for gradient boosting, is infinite for Lasso, and converges for random forests. DASH (Diversified Aggregation of SHAP) is provably Pareto-optimal among unbiased aggregations, achieving the Cramer-Rao variance bound with a tight ensemble size formula. In a survey of 77 public datasets, 68% exhibit attribution instability. Switching to conditional SHAP does not escape the impossibility when features have equal causal effects. The framework includes practical diagnostics -- a Z-test workflow and single-model screening tool -- and has direct consequences for fairness auditing: SHAP-based proxy discrimination audits are provably unreliable under collinearity. The design space theorem, diagnostics, and impossibility are mechanically verified in Lean 4 (305 theorems from 16 axioms, 0 sorry) -- to our knowledge, the first formally verified impossibility in explainable AI.
Protein Thoughts: Interpretable Reasoning with Tree of Thoughts and Embedding-Space Flow Matching for Protein-Protein Interaction Discovery
Yeon, Kingsley, Liu, Xuefeng, Ghosal, Promit
Protein-protein interactions (PPIs) govern nearly all cellular processes, yet computational methods for identifying binding partners typically produce ranked predictions without mechanistic justification. This creates a fundamental barrier to adoption because biologists cannot assess whether predictions reflect genuine biochemical insight or spurious correlations. We present \textbf{Protein Thoughts}, a framework that reformulates PPI discovery as an interpretable search problem with explicit reasoning. The system decomposes binding evidence into four biologically meaningful signals: sequence similarity reflecting evolutionary relationships, structural complementarity capturing geometric fit, interface balance, and chemical compatibility encoding residue-level interactions. Rather than collapsing these signals into an opaque score, we preserve their individual contributions through a transparent value function that enables both ranking and auditing. To navigate large candidate spaces efficiently, we introduce hypothesis-guided entropy-regularized Tree-of-Thoughts search. A fine-tuned language model generates search directives from embedding-derived features, classifying candidates as high-priority, exploratory, or skippable. These directives condition a Boltzmann policy that balances exploitation with entropy-driven exploration, while hypothesis-aware pruning prevents premature abandonment of promising candidates. For candidates exhibiting score disagreement, hypothesis-conditioned embedding-space flow matching transports protein embeddings toward the binder manifold. On the SHS148k benchmark, Protein Thoughts achieves mean best-binder rank of 11.2 versus 47.7 for an entropic tree search baseline, a 76% improvement, and for binding prediction the trained value function achieves $91.08 \pm 0.19$ Micro-F1, outperforming existing PPI methods on the same dataset.
Adaptive RBF-KAN: A Comparative Evaluation of Dynamic Shape Parameters in Kolmogorov-Arnold Networks
Cavoretto, Roberto, De Rossi, Alessandra, Haider, Adeeba, Noorizadegan, Amir
Kolmogorov-Arnold Networks (KANs) approximate multivariate functions using learnable univariate edge functions, typically parameterized by B-spline bases. Although effective, spline-based implementations can be computationally expensive. A modified version of KANs, called FastKAN, improves efficiency by replacing splines with Gaussian radial basis functions (RBFs), but it relies on a fixed kernel and shape parameter. In this work, we extend the RBF-based KAN framework by introducing a broader family of radial basis kernels and by initializing the kernel shape parameter using leave-one-out cross-validation (LOOCV). To the best of our knowledge, this is the first study that integrates LOOCV-based kernel scale estimation with deep KAN training. We also introduce Matรฉrn and Wendland kernels into the KAN framework for the first time, enabling more flexible basis representations beyond the Gaussian kernel used in FastKAN. The LOOCV estimate provides a data-driven initialization of the kernel scale, which is subsequently refined during network training. The proposed adaptive RBF-KAN is evaluated on several two-dimensional benchmark functions. The results highlight the importance of kernel selection and adaptive shape parameters, with different kernels showing advantages for smooth functions, discontinuities, and oscillatory patterns. Overall, combining LOOCV-based initialization with adaptive kernel learning provides a practical strategy for improving RBF-based KAN models.
Frequency-Domain Regularized Adversarial Alignment for Transferable Attacks against Closed-Source MLLMs
Yuan, Leitao, Mao, Qinghua, Liu, Daizong, Wang, Kun, Wang, Wenjie, Teng, Yan, Shao, Jing, Liu, Dongrui
Multimodal large language models (MLLMs) remain vulnerable to transfer-based targeted attacks, where perturbations optimized on open-source surrogate encoders can generalize to closed-source MLLMs. A key challenge for improving adversarial transferability is to effectively capture the intrinsic visual focus shared across different models, such that perturbations align with transferable semantic cues rather than surrogate-specific behaviors. However, existing methods suffer from spatial-domain feature redundancy and surrogate-specific gradient signals, thereby hindering cross-model transferability. In this paper, we propose FRA-Attack, which addresses both challenges from a unified frequency-domain regularization perspective. For feature alignment, a high-pass DCT objective on patch features suppresses redundant global structures and concentrates the loss on the high-frequency band that carries the MLLMs' intrinsic visual focus. For gradient optimization, we introduce Frequency-domain Gradient Regularization (FGR), a \textit{model-agnostic} low-pass regularizer that modulates the surrogate gradient using only the geometric frequency coordinate, \textit{i.e.}, no surrogate-derived statistic is involved, so that FGR is model-agnostic by construction, removing surrogate-specific high-frequency artifacts while preserving transferable low-frequency directions. Together, the two components form a unified frequency-domain treatment of transferability. Extensive experiments on $15$ flagship MLLMs across $7$ vendors show that FRA-Attack achieves superior cross-model transferability, particularly with state-of-the-art performance on GPT-5.4, Claude-Opus-4.6 and Gemini-3-flash.
Local Covariate Selection for Average Causal Effect Estimation without Pretreatment and Causal Sufficiency Assumptions
Liu, Zeyu, Li, Zheng, Xie, Feng, Zeng, Yan, Zhang, Hao, Zhang, Kun
We study the problem of selecting covariates for unbiased estimation of the total causal effect.Existing approaches typically rely on global causal structure learning over all variables, or on strong assumptions such as causal sufficiency - where observed variables share no latent confounders - or the pretreatment assumption, which limits covariates to those unaffected by the treatment or outcome. These requirements are often unrealistic in practice, and global learning becomes computationally prohibitive in high-dimensional settings.To address these challenges, we propose a novel local learning method for covariate selection in nonparametric causal effect estimation that avoids both the pretreatment and causal sufficiency assumptions. We first characterize a local boundary that contains at least one valid adjustment set whenever one exists for identifying the causal effect, and then develop local identification procedures to efficiently search within this boundary.We prove that the proposed method is sound and complete. Experiments on multiple synthetic datasets and two real-world datasets show that our approach achieves accurate causal effect estimation while substantially improving computational efficiency.