Machine Learning (Statistics)
Adaptive multi-resolution Gaussian processes: Scalable exact inference with naturally data-sparse covariance matrices
Yanchuang Cao, Jun Liu, Tengchao Yu et al. (+1 more)
Gaussian processes constitute a cornerstone of probabilistic machine learning, yet scaling them to large
datasets typically forces a trade-off between computational efficiency and model fidelity. This work bridges this gap by presenting an adaptive multi-resolution Gaussian process framework that is both scalable and exact. Our key innovation is constructing a naturally data-sparse covariance
matrix with adaptive multi-resolution basis functions. These basis functions are directly anchored to samples, eliminating the need for auxiliary points. By shrinking the support domains of multi-resolution basis, the
matrix block sizes are limited, guaranteeing sparsity. The inverse of the data-sparse covariance
matrix is computed exactly and efficiently via the sparse Cholesky inverse
algorithm. To further improve predictive uncertainties, we construct an augmented basis function. Theoretical analysis and numerical experiments demonstrate that our model achieves exact inference with $\mathcal{O}(n \log^2 n)$ training cost and $\mathcal{O}(\log^d n)$ prediction cost, establishing a principled framework for scalable and high-fidelity Gaussian process regression.
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All authors Yanchuang Cao, Jun Liu, Tengchao Yu, Heng Yong
Machine Learning (Statistics)
Low-Rank Friction for Memory-Efficient Transformer Pretraining
Rajit Rajpal and Benedict Leimkuhler
iKFAD is a recently proposed optimiser that replaces adaptive learning rates with adaptive friction in the momentum dynamics, yet performs as well as Adam. Its limitation is that the full friction tensor $\xi\in\mathbb{R}^{m\times n}$ carries the same $\mathcal{O}(mn)$
memory overhead per layer as Adam's second-moment buffer. Here we replace iKFAD's friction tensor $\xi$ with a rank-1 outer-product factorisation built from row and column momentum statistics, resulting in Rank-1 iKFAD (R-iKFAD). This reduces the friction
memory footprint from $\mathcal{O}(mn)$ to $\mathcal{O}(m+n)$ per layer, which approximately halves iKFAD's total optimiser state. Despite this reduction, R-iKFAD maintains parity in performance with iKFAD: experiments on GPT2-Nano, TinyViT, DistilBERT and GPT2-S confirm that it matches or exceeds iKFAD while nearly halving the
memory footprint and remaining comparably robust to hyperparameters. We analyse the continuous-time dynamics in two damping regimes. For linear damping ($\gamma>0$) we prove exponential convergence under strong convexity. For $\gamma=0$, the preferred option in our experiments, the friction is generated entirely from past momentum and switches off as the momentum vanishes, so
geometric convergence cannot be shown. We nonetheless prove convergence to the minimiser, together with matching upper and lower bounds on the energy: of order $t^{-1}$ when the regularisation scale $\epsilon_{\mathrm{stab}}$ is zero, and of order $t^{-1/2}$ when it is positive. To our knowledge this is the first convergence rate for a rank-1 factored optimiser in continuous time, and the first such result that does not require positive damping.
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Machine Learning (Statistics) · Cross-listed from math.OC
Riemannian Gradient Descent for Gaussian Mixture Models with unknown diagonal covariances
Romane Giard, Yohann De Castro, Roland Denis et al. (+1 more)
This paper investigates the numerical resolution of the Beurling-LASSO (BLASSO), a convex optimization framework that promotes sparsity in the space of measures. We consider its application to the estimation of Gaussian mixture models (GMMs) with an unknown number of components and unknown diagonal covariance
matrices. Our approach combines the Conic Particle Gradient Descent (CPGD) principle with Riemannian gradient descent, to account for the underlying Fisher-Rao geometry of Gaussian distributions. Our contributions are twofold. First, we provide theoretical guarantees for the convergence of our
algorithm. In particular, we establish exponential local convergence under a non-degeneracy condition on the solution and relate this assumption to a separation condition on the underlying statistical target. Second, we address practical implementation aspects of CPGD and present numerical experiments illustrating its performance. On the test cases considered, these experiments suggest that CPGD is more robust to overspecification of the number of components than the EM
algorithm. We also investigate the impact of component separation on recovery accuracy.
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All authors Romane Giard, Yohann De Castro, Roland Denis, Clément Marteau
Machine Learning (Statistics) · Cross-listed from math.OC
Anchored Extra-Proximal Methods: Optimal Higher-Order Methods for Monotone Inclusion Problems
Ruichen Jiang and TaeHo Yoon
We study the deterministic oracle complexity of finding approximate solutions to composite monotone inclusion problems, formed by the sum of a smooth single-valued monotone operator and a maximally monotone set-valued operator, under the tangent-residual criterion. We introduce the Anchored Extra-Proximal (AEP) framework, which combines an anchored extrapolation step with an inexact anchored proximal update satisfying a relative-error condition. The framework recovers the composite Fast Extragradient method in the first-order setting and yields natural second- and higher-order extensions by replacing the operator in the implicit update with its Taylor approximation at the extrapolated point. For every $p\geq 2$, assuming that the $(p-1)$th derivative of the single-valued operator is Lipschitz continuous, we combine this construction with a bisection line search to obtain a $p$th-order method that finds a point with tangent residual at most $\varepsilon$ in $\widetilde{O}(\varepsilon^{-2/(3p-1)})$ oracle calls. This improves all prior upper bounds for $p$th-order methods: in particular, it improves the previous best-known $\widetilde{O}(\varepsilon^{-1/p})$ tangent-residual complexity as well as the classical $O(\varepsilon^{-2/(p+1)})$ bound of higher-order hybrid proximal extragradient methods under the weaker duality-gap criterion. We complement this result with a worst-case lower bound of $\Omega(\varepsilon^{-2/(3p-1)})$ for every deterministic
algorithm in the $p$th-order oracle model, without restricting the
algorithm to tensor steps or any other prescribed update structure. Thus, the proposed method attains the optimal dependence on $\varepsilon$, up to logarithmic factors, for all $p\geq2$.
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Machine Learning (Statistics) · Cross-listed from cs.LG
Intrinsic-Extrinsic Coupling in Learning Dynamics
Qinyou Wang
A learner's current observations need not determine its response to further training. We formulate intrinsic-extrinsic coupling through the continuation-conditioned value of a constrained learning-state intervention, with observation-relative fibers describing present agreement. An executable finite-frame classifier-head write protects current logits while repairing specified historical margins under finite-precision acceptance checks. We distinguish local admissibility, continuation-conditioned intervention value, and complete-policy performance. A matched four-
cell contrast identifies readout-specific non-additivity between the same intrinsic intervention and alternative external continuations. In a CLINC-derived class-incremental setting, replay changes the write's 32-update contribution from five correct predictions to zero. Nonzero interactions also occur under output
distillation, with a RoBERTa backbone, and under optimizer-native SGDW dynamics. Under SGDW, correct-count interactions are negative in all three activated roots at 128 updates, showing that coupling need not imply positive synergy. The mathematical analysis distinguishes feasible local repairs and favorable terminal outputs from training-reachable repair regions. Separate coordination tests show that content controls match or exceed the development gain, while a five-root fresh-test comparison with Fiber present in every arm shows root-dependent rather than uniformly beneficial correct-count effects. On the secondary cross-
entropy readout, guided allocation yields lower mean loss than standard replay in all five pairs. Together, these results make intrinsic-extrinsic coupling operational by connecting executable state geometry to continuation-conditioned value, matched interaction identification, and closed-loop coordination, while separating identified coupling from complete-policy performance.
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Machine Learning (Statistics)
Nuclear Norm-Regularized Bayesian Matrix Completion
Calvin Tolbert
Matrix completion, the problem of estimating missing entries in a
matrix from noisily observed ones, underlies a diverse array of problems such as recommender systems and counterfactual outcome estimation in panel data. Many
algorithms address the problem using regularized least squares, often with the nuclear norm as a regularizer, but this method yields a point estimate with no built-in uncertainty quantification. A
Bayesian formulation is a natural alternative, and if the noise variance is known, the nuclear norm-based prior yields a log-concave posterior. Unfortunately, in practice, the noise variance will not be known a priori, so for a fully
Bayesian approach, a prior must be imposed on it. We give the first sampler for this model with an explicit non-asymptotic guarantee:
polynomial in the
matrix dimensions and in the reciprocal of the target accuracy. Our technique is to discretize the distribution of the noise precision onto a grid and build a categorical posterior via thermodynamic integration. This extension is not specific to
matrix completion and may be useful in other non-log-concave sampling problems where the non-log-concavity is restricted to a single variable and the joint distribution of the remaining variables is nonsmooth. Our contribution is a feasibility result: we show that a
polynomial-time
Bayesian sampler for this model exists at all, and the resulting complexity, while
polynomial, is not intended as a deployable
algorithm at current problem scales.
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Machine Learning (Statistics)
Path-specific harm decomposition: A partial identification framework
Ruizi Yan, Dennis Frauen, Maresa Schröder et al. (+1 more)
A central goal when designing treatment policies is often to "do no harm", that is, to avoid interventions that improve average outcomes while worsening outcomes for some individuals. A widely used notion for harm is the fraction of negatively affected (FNA), defined as the probability that an intervention decreases an individual's outcome. However, in many applications, treatments operate through mediators, and a single "total" FNA can obscure whether harm arises primarily through direct pathways or indirect (mediator-induced) pathways. In this work, we introduce a path-specific analogue of the FNA. For this, we disentangle total harm into direct and indirect harm in causal mediation settings. However, these quantities depend on joint distributions of potential outcomes that are not point-identified even in randomised controlled trials. As a remedy, we develop a novel partial identification framework for direct and indirect FNA. In our framework, we (i) derive sharp Makarov bounds for the FNA, and (ii) propose a semiparametrically efficient
estimator with valid confidence intervals for these bounds under mild margin conditions. We demonstrate our framework across various numerical experiments. To the best of our knowledge, we are the first to study path-specific decomposition of causal harm and to develop an orthogonal inference framework for its analysis.
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All authors Ruizi Yan, Dennis Frauen, Maresa Schröder, Stefan Feuerriegel
Machine Learning (Statistics)
Robust Detection of LLM-Generated Text under Contamination
Jiaxun Li, Saptarshi Chakraborty and Ambuj Tewari
We study the detection of LLM-generated text under editing and contamination. Modeling human and machine text as finite-order Markov processes with Huber contamination, we characterize an exact boundary for reliable detection under our assumptions. Detection is impossible when contamination is sufficiently large relative to clean-source separation. Below this boundary, a collection of clipped likelihood-ratio tests achieves vanishing worst-case errors. This construction motivates clipping as a simple modification of existing statistical detectors. For a broad class of additive scores, we identify conditions under which the clipped test is consistent while the raw test's worst-case power tends to zero. We evaluate seven detectors across three
datasets and three generation models, and on the RAID
benchmark. Clipping improves robustness in both studies, with gains varying across detectors and contamination settings. For example, at a target false-positive rate of 5%, clipping improves the log-likelihood–log-rank ratio (LRR) detector's true-positive rate by a median of 8.3 percentage points in the controlled study and 2.1 and 4.3 points in rate- and attack-specific RAID evaluations, respectively.
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Machine Learning (Statistics) · Cross-listed from math.OC
Shrinking-Tube Concentration for Adaptive Markovian Stochastic Approximation
Jin Li, Ye Luo and Xiaowei Zhang
Adaptive
algorithms increasingly make decisions while reshaping the dynamics that generate their future data. We establish a shrinking-tube concentration bound for projected
stochastic approximation driven by an adaptive Markov chain. The bound guarantees, with high probability, that every iterate after a chosen time remains within a tolerance around the target that tightens over time. The probability of any exit after the chosen time admits a polynomially decaying upper bound, and a matching lower bound shows that its
polynomial exponent cannot be improved in general under finite second moments. The result therefore identifies a sharp tradeoff between how quickly the tolerance shrinks and how rapidly the probability of any future exit decreases. We also extend the analysis to recursions with additional martingale-difference noise and predictable bias, showing how growth in the martingale-difference noise scale slows the decay of the exit-probability bound while predictable bias restricts the admissible tube shrinkage. The proof combines backward kernel replacement, a finite-time mean-squared-error bound, and a blockwise maximal first-exit argument. We apply the theory to inventory learning with stockout-dependent demand and fixed stockout costs, and quantify how numerical gradient accuracy affects the all-future reliability of the resulting policies.
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Machine Learning (Statistics) · Cross-listed from math.PR
Boolean threshold functions, neuron capacity, and memory retrieval
Xinyuan Xie
How much information can a single
neuron remember? How many
memories can neural networks retrieve without creating false
memories? These questions are related to a basic question: how many Boolean threshold functions $f(x)=\operatorname{sgn}(a_0+\langle a,x\rangle)$, $x\in\{-1,1\}^n$, are there? In this paper, we show that the number $T_n$ of distinct Boolean threshold functions is \[ T_n=2\binom{2^n-1}{n}\bigl(1+O(n^{-99})\bigr). \] Equivalently, the capacity of a single threshold
neuron is $n^2-\log_2(n!)+1+O(n^{-99})$ bits, improving the $O(n)$ error term in the result of Kahn–Komlós–Szemerédi to $O(n^{-99})$. To prove this, we show that, for $1\le r\le n-1$, and $v_1,\ldots,v_r$ are chosen at random from $\{-1,1\}^n$, \[ \mathbb P\!\left\{ \langle v_1,\ldots,v_r\rangle\cap\{-1,1\}^n =\{\pm v_1,\ldots,\pm v_r\} \right\} =1-O(n^{-99}). \] In the context of the Kanter–Sompolinsky
Hamiltonian for
memory retrieval, this identifies $r=n-1$ as a sharp threshold, at which, for almost every collection of $r$
memories, the only ground states are these
memories and their negatives, confirming a weaker form of the Kalai–Linial–Odlyzko
conjecture. It also settles a recent open problem posed by M. Anthony on the specification number of Boolean threshold functions. In addition, we show that, for every $1\le r\le n-1$, \[ \mathbb P\{v_1,\ldots,v_r\text{ are linearly dependent}\} =2\binom r2\,2^{-n}+O\!\left(2^{-n}e^{-cn}\right), \] confirming a
conjecture of Kahn–Komlós–Szemerédi.
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Machine Learning (Statistics) · Cross-listed from cs.LG
Direct Message Approximation (DMA): A Consistency-Based Framework for Tractable Approximate Inference on Factor Graphs
Ralf Herbrich, Rainer Schlosser, Jan Lemcke et al. (+11 more)
Approximate message passing on factor graphs underlies two dominant families of probabilistic inference
algorithms: expectation propagation (EP) and variational message passing (VMP). Both methods approximate the marginal at each factor edge, forcing an iterative round-robin schedule, risking negative-precision messages, and, for VMP, collapsing to point estimates at Dirac-delta factors. We introduce Direct Message Approximation (DMA), which approximates factor-to-variable messages directly rather than the marginal. For normalisable factors, we define a consistency condition (requiring exactness when all other incoming messages are Dirac deltas) to guide message construction. We prove a master
theorem (proper messages, any graph) bounding marginal KL from message KL, with three structural corollaries: Dirac-input consistency, no EP-style inner-loop iteration, and no negative-precision messages. Further, we prove a complementary $O(1/r^2)$ guarantee for the inherently improper backward message of the product factor, whose closed-form treatment has resisted prior work. As a concrete instantiation, we derive explicit DMA messages for the product and leaky-ReLU factors and assemble a
Bayesian neural network (BNN) inference
algorithm with one forward/backward sweep per training example and no gradient learning-rate hyperparameter, validating that the structural guarantees translate to predictive uncertainty that widens in data-sparse regions, including under model mismatch.
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All authors Ralf Herbrich, Rainer Schlosser, Jan Lemcke, Johann Ukrow, Anna Kazachkova, Nicolas Alder, Leonhard Hennicke, Theo Bardey, Nico Grimm, Luca Kleinschmidt, Philipp Kolbe, Cezary Kujath, Johanna Schlimme, Karl Matti Schütz
Machine Learning (Statistics) · Cross-listed from cs.LG
Neural Transport Nested Sampling
David Yallup and Will Handley
Sampling from Boltzmann distributions of molecular systems is an inference problem that has seen significant recent developments fuelled by advances in neural density estimation. We develop a novel sampling
algorithm, Neural Transport Nested Sampling (NTNS), which combines the classical strengths of nested sampling with modern neural flow-based methods. NTNS uses a flow matching velocity as the drift in a Metropolis–Hastings corrected Langevin kernel inside a nested sampling outer loop, requiring only evaluations of the target energy function and providing scalable estimation of the full partition function of high-dimensional particle systems. We
benchmark NTNS on challenging molecular sampling
benchmarks, scaling up to Lennard–Jones clusters of 55 interacting particles, where it reduces both interatomic distance and energy Wasserstein errors to reference MCMC by over an order of magnitude relative to the strongest neural baselines at lower wall-clock cost. To our knowledge, NTNS is also the first neural sampler to return a calibrated, temperature resolved partition function estimate at this scale, recovering the phase structure across temperature from a single run.
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Machine Learning (Statistics)
Machine Unlearning for Gibbs Supervised Learning Algorithms
Yaiza Bermudez, Samir M. Perlaza and Iñaki Esnaola
In this paper, a method for achieving exact unlearning for Gibbs supervised learning
algorithms is proposed using a variational formulation inspired by empirical risk minimization subject to relative
entropy regularization (ERM-RER). Such a method consists of maximizing the expected empirical risk over the
dataset to be unlearned subject to a regularization by relative
entropy with respect to the original
algorithm. The optimization variable is a probability measure on the models; and the solution is another Gibbs probability measure that represents a new Gibbs supervised learning
algorithm. The method guarantees exact unlearning in the sense that the new Gibbs
algorithm coincides in distribution with the
algorithm that would have been obtained by retraining from scratch on the
dataset to be retained. As a byproduct, a framework for reweighting data points in ERM-RER by strategically choosing both the reference measure and the regularization factor is obtained. In this framework, exact unlearning is the special case in which zero-weight is assigned to the contribution of the data points to be unlearned. More generally, depending on the choice of certain parameters, data points can be up-weighted or down-weighted in ERM-RER problems for particular purposes, e.g., controlling the generalization error of Gibbs
algorithms. This paves the way for new constructive or
adversarial views on classical reweighting data points in ERM-RER.
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Machine Learning (Statistics) · Cross-listed from cs.CV
Learning a Flow to Self-Supervised Representations
Yuling Jiao, Wensen Ma, Houduo Qi et al. (+1 more)
Explicit
geometric references offer a direct way to structure self-supervised representations. Existing
adversarial distribution-matching formulations, however, require costly encoder-critic optimization. We introduce Flow-Based Distribution Matching (FBDM), a non-
adversarial framework that learns this reference-directed geometry through spherical conditional velocity regression. An ETF-inspired reference allows its number of components K' to exceed the auxiliary flow dimension d* while retaining structured
geometric separation. We assign both augmented views of each image to the same target, while limiting how many images each reference center can receive. An explicit
alignment loss further pulls the two views' representations closer together. Experiments across
benchmarks ranging from CIFAR to ImageNet show that FBDM achieves performance nearly on par with DM and remains competitive with existing SSL methods. Matched training-cost comparisons show a 1.48- to 1.83-fold speedup over DM with a negligible increase in GPU
memory usage. We also provide a theoretical explanation for the usefulness of the learned representations: under stated conditions, we bound the downstream misclassification rate in terms of the FBDM pretraining loss.
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All authors Yuling Jiao, Wensen Ma, Houduo Qi, Defeng Sun
Machine Learning (Statistics)
GCUL: Ambiguity Identification in Text Emotion Classification via Cluster-Guided Learning
Zhongqi Fan, Tianyou Zhang and Fei Chen
Selective classification enables a model to abstain from predictions on uncertain instances, but existing approaches typically reject them through confidence scores, predefined coverage constraints or instance-level distance measures. These approaches may overlook the collective
geometric structure of difficult samples in learned representation spaces. We propose Guided Clustering-based Uncertain Learning (GCUL), a
geometric-guided selective classification framework that identifies misclassified and ambiguous instances as a potential confusion attractor in the representation space. GCUL uses a three-phase procedure to initialize, cluster, and explicitly relabel this uncertain region, allowing the rejection boundary to emerge from the underlying representation geometry rather than from a prescribed rejection rate. We further derive a selectivity score and a
geometric sufficient condition that characterizes when rejection can provide positive operational utility, enabling pre-deployment feasibility assessment. GCUL improves DistilBERT accuracy from 89.37 percent to 94.98 percent with less than 9 percent rejection. Beyond accuracy, our selectivity score correctly pre-detects the only
dataset (GoEmotion) where all baselines fail, and controlled simulations yield 6.1 percent Type-I and 0 percent Type-II errors, validating the sufficient condition's conservatism. These results suggest that collective representation geometry provides a useful alternative perspective for selective prediction.
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Machine Learning (Statistics) · Cross-listed from stat.ME
Sufficiently Reduced Distributional Regression
Alexander Henzi, Tiange Liu and Xinwei Shen
We propose Sufficiently Reduced Distributional Regression (SRDR), a generative method that combines conditional distribution estimation with nonlinear sufficient dimension reduction (SDR). It builds on a characterization of sufficiency through strictly proper scoring rules: a dimension reduction is sufficient if and only if predicting the response from the reduced
covariates incurs no loss in expected score relative to the full
covariates. Sufficient dimension reduction thus becomes a risk minimization problem. SRDR jointly trains a dimension reduction map and a generative prediction model by minimizing the energy score, which can be estimated by sampling without density evaluation or
adversarial training. The framework extends to multi-environment data and to classification. We prove that the estimated conditional distributions converge in energy distance to the true ones, which implies that the learned representation is asymptotically sufficient. In simulations and applications to CT slice localization, superconductivity, and digit classification, SRDR recovers low-dimensional sufficient structure and matches or outperforms state-of-the-art nonlinear SDR methods in representation quality and predictive performance.
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Machine Learning (Statistics) · Cross-listed from cs.LG
FB-GDM: Fully-Bayesian Guided Diffusion Models for High-Dimensional Linear Inverse Problems via Unsupervised Variational Inference
Gatien Séguy and Thomas Rodet
Diffusion models are powerful priors for linear inverse problems, but the reference guidance methods,
Diffusion Posterior Sampling (DPS) and Pseudoinverse-Guided
Diffusion Models ($\Pi$GDM), rely on scalar hyperparameters tuned per task, usually against the ground truth. We introduce FB-GDM, a fully-
Bayesian guided
diffusion method that removes this calibration step. Starting from the Gaussian approximation of $\Pi$GDM, we derive a closed-form conditional score that depends on two precision parameters (inverse variances), one associated with the denoising approximation and one with the observation likelihood, and treat them as latent variables inferred by variational inference at each reverse step. A separable factorization makes each update scale linearly with the number of pixels, so the inference stays tractable at full image resolution, at a cost comparable to one $\Pi$GDM run. FB-GDM requires neither the noise level nor the ground truth: its only inputs are the observation and the forward operator. Experiments on CelebA-HQ inverse problems establish two results. (i) The precision parameters, inferred from the observation alone, allow FB-GDM to outperform $\Pi$GDM at its nominal setting, even when the latter is given the true noise level, by up to 14 dB depending on the operator, and to match the ground-truth-calibrated $\Pi$GDM oracle within 0.1 dB. (ii) FB-GDM is robust when the forward operator, the noise level, or the image distribution changes: it stays close to a per-problem $\Pi$GDM oracle throughout and does not exhibit the
hallucinations observed with DPS, whereas DPS substantially degrades at a fixed scale and $\Pi$GDM stays competitive only if it is re-tuned against the ground truth for each new problem. When the prior is applied to images outside its training set, this re-balancing between data and prior keeps FB-GDM faithful where a fixed face-prior guidance can otherwise hallucinate.
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Machine Learning (Statistics) · Cross-listed from math.DS
Functional dynamic mode decomposition: Learning infinite-dimensional systems from data
Stefan Klus and Eirini Ioannou
Dynamic mode decomposition (DMD) is a data-driven method that computes the best linear approximation of the underlying dynamical system and decomposes the dynamics into a superposition of characteristic spatiotemporal patterns. Originally introduced by the fluid dynamics community, DMD and its extensions have found widespread use in many other research areas such as molecular dynamics,
climate science, engineering, finance, and neuroscience. Applications include dimensionality reduction, forecasting, system identification, control, and spectral clustering. In order to apply DMD to partial differential equations, the spatial domain is typically first discretized using finite difference or finite element techniques, thus implicitly rendering the problem finite-dimensional. We extend projected and exact DMD to infinite-dimensional systems. Rather than estimating
matrices from vector-valued observations, our DMD variants learn finite-rank operators from functional data such as observables, densities, or wavefunctions. We show that conventional DMD
algorithms can be regarded as special cases of their functional DMD counterparts. All results will be illustrated with the aid of guiding examples. We focus in particular on Koopman, Perron-Frobenius, and Koopman-von Neumann operators associated with graphons, ordinary differential equations, and
stochastic differential equations.
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Machine Learning (Statistics)
Feature Space Selection and Heterogeneous Effect Estimation for Blood-Brain Barrier Permeability: A Random Forest to the Generalized Random Forest Pipeline
Tshemollo Rapolai, Seite Makgai and Mohammad Arashi
Predicting blood-
brain barrier (BBB) permeability is critical for central nervous system drug discovery. Using the MoleculeNet BBBP
dataset (n = 2039), this study systematically ablates molecular feature spaces to isolate featurisation from model architecture. We evaluate three feature families (Morgan fingerprints, RDKit physicochemical descriptors, SMILES bigrams) across four learning
algorithms. Results demonstrate that predictive performance depends jointly on feature representation and
algorithm. Dynamic Random Forest using combined features achieved the highest mean AUC (0.970, 95% CI: 0.963-0.977). Second, this optimal representation enables exploratory estimation of heterogeneous associations between molecular structure and BBB permeability using Generalized Random Forests. Constructing a pseudo-treatment from a LogP median split, we applied double/debiased machine learning to account for confounding. Orthogonalization substantially attenuates the heterogeneity detected by naive causal forests; no conditional effects remained significant after false discovery rate correction (smallest adjusted p = 0.082). Furthermore, orthogonalized feature importance shifted toward residual structural information in SMILES bigrams. Ultimately, once observed confounding is properly accounted for, evidence that LogP-BBB associations vary systematically across chemical space is insufficient. This underscores that feature representation and model architecture are coupled design choices, and that unorthogonalized causal forests risk overstating genuine treatment effect heterogeneity.
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Machine Learning (Statistics)
Transformers as Cross-Task Learners: Shared Structure Drives Sample Efficiency in In-Context Learning
Zhongjie Shi, Rongjie Lai, Alexander Cloninger et al. (+1 more)
Transformers achieve remarkable performance by jointly learning broad families of tasks during pretraining and adapting to unseen tasks from only a short
prompt. Yet a rigorous mathematical and statistical understanding of this phenomenon remains limited. This paper aims to study how
Transformers exploit shared cross-task structure and how this structure affects the sample complexity of in-context learning (ICL). Specifically, we characterize task-space complexity through covering numbers under a prescribed metric, thereby quantifying the low-dimensional cross-task structure without requiring an explicit parametric representation. The resulting cover provides a set of anchor functions, which we use to introduce a task-identification-and-evaluation procedure: context observations localize an unseen task among the anchor functions, and the response at a query is predicted by aggregating the corresponding anchor function query evaluations. For approximation, we explicitly construct a
Transformer with Softmax
attention to approximate this procedure. For generalization, we derive an error bound that separates the effects of the number of pretraining tasks and the
prompt length. The scaling with respect to the number of pretraining tasks is governed by the intrinsic dimensions of the task space and input domain; once sufficiently many tasks are available, the dependence on the
prompt context length becomes dimension-free. To the best of our knowledge, this is the first work to quantify cross-task complexity for general nonlinear task families and explicitly construct a
Transformer that exploits their low-dimensional structure to perform ICL. Our theory provides a quantitative explanation of how joint pretraining across related tasks improves in-context generalization.
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All authors Zhongjie Shi, Rongjie Lai, Alexander Cloninger, Wenjing Liao
Machine Learning (Statistics)
Personalised federated learning for Riemannian and Euclidean EEG decoding
Thibault Pautrel, Florent Bouchard, Ammar Mian et al. (+1 more)
Federated learning (FL) lets
EEG decoders learn from recordings of several subjects without pooling them. We consider two light
EEG decoders, the Riemannian SPDNet and the Euclidean EEGNet. Both split into a trunk, which builds a latent representation, and a head, which classifies it. Inter-subject variability, however, makes a single shared FL model a poor fit for each subject. Personalised FL addresses this: all subjects learn a common trunk, and each subject keeps its own head. We adapt it for SPDNet and study its effects against standard FL and centralised training, with EEGNet as a Euclidean baseline. Experiments cover three motor-imagery
datasets that span diverse regimes in channels, subjects and classes. We observe that personalised SPDNet reaches higher accuracy than both standard FL and centralised training, while converging in fewer rounds and communicating fewer parameters than standard FL. It also outperforms every EEGNet configuration on two of the three
datasets, although centralised EEGNet outperforms centralised SPDNet.
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All authors Thibault Pautrel, Florent Bouchard, Ammar Mian, Guillaume Ginolhac
Machine Learning (Statistics) · Cross-listed from cs.AI
When Does Action Credit Need Updating?
Hongye Yang and Boxiao Huang
Tool-using
agents are continually updated with new interaction data. After each policy update, however, previously estimated action credits may become stale. Recomputing them from scratch can require many additional tool calls and environment interactions, making repeated updates increasingly expensive. We ask a simple question: when does historical action credit actually need to be updated? Our key observation is that a change in action value does not necessarily imply a change in the decision. Historical credit can still be useful as long as policy-induced drift is too small to overturn the existing action ranking. Building on this idea, we introduce pairwise branch sensitivity to capture how strongly a policy update affects the downstream regions that distinguish two candidate actions. We then derive a first-order anchored credit-transport
estimator that updates historical credit using old interventional trajectories, and propose a Decision-Sufficient Credit Gate (DSC-Gate) that chooses whether to reuse, transport, or resample credit. Experiments show that branch sensitivity explains credit drift substantially better than global policy distance. With sufficient historical data, credit transport reduces estimation error, while its benefit to decision making is concentrated on updates that affect action-distinguishing branches. On a fully independent test set, DSC-Gate changes mean regret by only +0.00004 relative to a gap-based gate while reducing mean new tool steps from 472 to 286, a 39.4% reduction. We observe the same pattern after a real tool-
agent parameter update. Overall, our results show that
agents do not need to recompute action credit after every policy update: much of the historical evidence can be reused or cheaply corrected, reducing the additional interaction required to keep action decisions up to date.
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Machine Learning (Statistics) · Cross-listed from cs.AI
Back to the Definition: Estimating Step-Level Advantages via Trajectory Graphs for Agentic Reinforcement Learning
Xincheng Yao, Haobo Fu, Weiming Liu et al. (+1 more)
Group-based reinforcement learning (RL) methods, such as GRPO and its variants, have become a leading paradigm for training
reasoning and agentic large
language models (LLMs). While their group-normalized advantage estimation is reliable at the response level, it becomes systematically biased at the step level, since coarse-grained trajectory-level advantages are hard to accurately reflect the contribution of individual steps (i.e, failed trajectories may contain valuable steps). Revisiting the foundational RL definition, we notice that GRPO's success on single-turn tasks stems from its advantage estimation strategy, which adheres to the basic definition: the mean reward of multiple actions sampled from the same state constitutes a credible state-value estimate. Extending the faithful estimation to step-level would in principle demand sampling multiple actions from each intermediate state, which is too costly on a per-state basis. To mitigate this issue, we propose a Graph-based Faithful sTep-level credit-assignment framework (GRAFT) that grafts all rollout trajectories into a trajectory graph, recovering node state-values via Bellman iteration on the graph, and assigning credit to each edge by the node value difference. Theoretically, the estimated step-level advantage faithfully adheres to the basic advantage definition in RL. To further ensure the reliability of step-level advantage estimation, we further propose Graph GAE, which extends GAE to the trajectory graph for reducing the impact of state-value estimation bias. Experiments across a range of multi-turn agentic
benchmarks show consistent gains over GRPO and superior performance compared to recent agentic RL
algorithms. Code will be available at https://github.com/xcyao00/GRAFT.
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All authors Xincheng Yao, Haobo Fu, Weiming Liu, Chongyang Zhang