Papers

Actionable Recourse provides individuals with actions they can take to change an unfavorable classifier outcome. While useful at the instance level, it is ill-suited for global auditing and bias detection, since aggregating local actions is costly and often inconsistent. Recourse Summaries address this limitation by partitioning the population and assigning one shared action per subgroup, enabling comparison across subgroups. Designing summaries involves a fundamental trade-off between recourse effectiveness and recourse cost, which existing methods do not adequately address. We introduce Summaries of Optimal and Global Actionable Recourse (SOGAR), which formulates recourse summary learning as an optimal decision tree learning problem and finds the Pareto front – the complete set of solutions where improving one objective necessarily worsens the other. SOGAR enables post-hoc selection of the desired trade-off without retraining. Using shallow axis-parallel decision trees and sparse leaf actions, SOGAR produces stable, low-cost, and effective recourse summaries that outperform existing approaches across effectiveness and cost metrics.

Contrastive Representation Learning (CRL) has achieved strong empirical success in multiple machine learning disciplines, yet its theoretical sample complexity remains poorly understood. Existing analyses usually assume that input tuples are identically and independently distributed, an assumption violated in most practical settings where contrastive tuples are constructed from a finite pool of labeled data, inducing dependencies among tuples. While one recent work analyzed this learning setting using U-Statistics to estimate the population risk, the techniques used therein require the risk of each class to concentrate uniformly, making excess risk bounds scale in the order of $\rho_{\min}^{-{1}/{2}}$ where $\rho_{\min}$ denotes the probability of the rarest class. Such a dependency can be overly pessimistic in the extreme multiclass settings where there are many tail classes which contribute minimally to the overall population risk. Our contributions are two-fold. Firstly, we improve upon the previous work and prove a bound with a sample complexity of the same order as the number of classes $R$, regardless of the distribution over classes. Furthermore, we formulate a different estimator that captures the concentration of the risk across classes, enabling sharper bounds in extreme multi-class learning scenarios, especially where class distributions are long-tailed. Under mild assumptions on the class distributions, the resulting sample complexity is $\mathcal{{O}}(k)$ where $k$ is the number of samples per tuple.

Transformer blocks typically combine multi-head attention (MHA) for token mixing with gated MLPs for token-wise feature transformation, yet many choices in their parameterization remain largely empirical. We introduce Causal Energy Minimization (CEM), a framework that recasts Transformer layers as optimization steps on conditional energy functions while explicitly accounting for layer parameterization. Extending prior energy-based interpretations of attention, CEM shows that weight-tied MHA can be derived as a gradient update on an interaction energy, and that a gated MLP with shared up/down projections can be viewed through an element-wise energy. This perspective identifies a design space for Transformer layers that includes within-layer weight sharing, diagonal-plus-low-rank interactions, lightweight preconditioners, and recursive updates. We evaluate CEM-derived layers in language-modeling experiments at the moderate hundred-million-parameter scale. Despite their constrained parameterizations, these layers train stably and can match corresponding Transformer baselines. Overall, our results suggest that CEM provides a useful lens for understanding Transformer layer parameterization, connecting Transformer architectures to energy-based models and motivating further exploration of energy-guided layer designs.

Reinforcement learning with verifiable rewards (RLVR) for Large Reasoning Models rests on variance reduction, which requires both a reliable baseline and high prompt diversity within each training batch. This is especially difficult in multi-domain training for general reasoning models, where prompts from different tasks induce highly diverse gradient signals. Existing approaches fall short in different ways: GRPO estimates its baseline as the group mean over rollouts from the same prompt, so an accurate baseline leaves fewer distinct prompts in the batch, while PPO avoids this trade-off by training a policy scale critic, roughly doubling the cost of training. We introduce POISE (Policy Optimization with Internal State Value Estimation), a reinforcement learning algorithm that turns the model's internal states into a value model. A lightweight probe reads the signals already computed during the forward pass to predict the baseline, and is trained online alongside the policy. To preserve gradient unbiasedness, we introduce a cross-rollout construction that predicts each rollout's value from an independent rollout's internal states. On Qwen3-4B and OLMo3-7B-Instruct-DPO across a six-domain verifiable-reward corpus, POISE outperforms other RLVR baselines while achieving more stable training. Moreover, the probe matches a separate LLM-scale value model, generalizes to various tasks, and remains accurate as the policy scales. By leveraging the model's internal representations, POISE enables stable policy optimization.

Bilevel graph structure learning is widely understood to improve graph neural networks by jointly optimizing model parameters and a learned graph structure, with the resulting performance gain attributed to the rewired adjacency. We find that this attribution may be overstated: training-dynamics effects in the inner loop, rather than the rewiring itself, capture a substantial share of the gain. To establish this, we introduce frozen-$\phi$, a control that freezes the graph while retaining the inner-loop training schedule. This decomposes the bilevel gain into an inner channel of $T$-step training dynamics with implicit gradient regularization and a graph channel of the graph rewiring itself. On spatio-temporal flow forecasting the inner channel matches or exceeds the full bilevel pipeline, accounting for 78-101% of the gain; on node classification it accounts for 37-44% under a Bernoulli edge-level parameterization. We also verify that classical spectral diagnostics can dissociate from task gain. We propose frozen-$\phi$ as a standardized diagnostic for bilevel graph structure learning, with graph distillation as a method-agnostic complement. A three-precondition framework further predicts the sign of the bilevel gain on all six benchmarks.

We study zeroth-order optimisation under context distributional uncertainty, a setting commonly tackled using Bayesian optimisation (BO). A prevailing strategy to make BO more robust to the complex and noisy nature of data is to employ an ensemble as the surrogate model, thereby mitigating the weaknesses of any single model. In this study, we propose a novel algorithm for Ensemble Distributionally Robust Bayesian Optimisation that remains computationally tractable while managing continuous context. We obtain theoretical sublinear regret bounds, improving current state-of-the-art results. We show that our method's empirical behaviour aligns with its theoretical guarantees.

Semi-supervised learning faces significant challenges in realistic scenarios where labeled data is scarce and unlabeled data follows unknown, arbitrary distributions. We formalize this critical yet under-explored paradigm as Universal Semi-supervised Learning (UniSSL). Existing methods typically leverage unlabeled data via pseudo-labeling. However, they often rely on the idealized assumption of a uniform unlabeled data distribution or require sufficient labeled data to estimate it. In the UniSSL setting, such dependencies lead to numerous erroneous pseudo-labels, thereby triggering representation confusion. Fortunately, we observe that inter-sample relations captured by representations are more reliable than pseudo-labels. Leveraging this insight, we shift our focus to representation-level structural inference to bypass distribution estimation. Accordingly, we propose Simplex Anchored Graph-state Equipartition (SAGE), which captures high-order inter-sample dependencies to establish structural consensus for guiding representation learning. Meanwhile, to mitigate representation confusion, we employ vectors that satisfy a simplex equiangular tight frame to serve as a coordinate frame for guiding inter-class representation separation. Finally, we introduce a weighting strategy based on distribution-agnostic metrics to prioritize reliable pseudo-labels and an auxiliary branch to isolate potentially erroneous pseudo-labels. Evaluations on five standard benchmarks show that SAGE consistently outperforms state-of-the-art methods, with an average accuracy gain of $\textbf{8.52%}$.

Protein language models are trained primarily with masked language modeling (MLM), which predicts masked amino-acid identities. Joint-embedding predictive architectures (JEPA) instead predict latent representations, but have not been applied to proteins. ProteinJEPA supplements MLM with a cosine loss for predicting the half-depth hidden states of a teacher given the unmasked sequence. On 19 tasks, with ESM2 at 35M and 150M parameters and three pretraining seeds, MLM+JEPA outperforms compute-matched and step-matched MLM-only continued training in 78 and 76 of 114 comparisons (14 losses, 22 ties). The median compute-matched gain is $+0.0106$ on structure- and homology-sensitive tasks versus $+0.0041$ elsewhere, led by SCOPe-40 retrieval and remote homology with improvements of 6.1 percentage points in Recall@1 and 2.7 points in accuracy, respectively. Gains on these tasks increase with model size from 8M to 150M. Against the off-the-shelf checkpoint, MLM+JEPA wins 81 of 114 comparisons (median $+0.0068$) without improving MLM loss. In random initialization the gain is smaller and replicates inconsistently across seeds ($p{=}0.059$). The same recipe improves the causal ProGen3 model, beating a compute-matched next-token-prediction control on 12 of 16 tasks. Ablations show that cosine loss beats mean squared error, while adding shallower targets removes most of the task gain. JEPA-only training collapses downstream performance: latent prediction complements MLM rather than replacing it. Code: https://anonymous.4open.science/r/protJepa-FF24

Variance-optimal importance sampling and magnitude-based pruning prioritize high-loss or large-gradient examples, which under label contamination are often the corrupted ones. Under Huber's $\varepsilon$-contamination model, we characterize this failure exactly: a score sampler's share of visits to corrupted examples is set by their mean score relative to the dataset mean, and a pruned subset's contamination is tightly bounded by the score's corruption-detection AUROC; at every loss-based score we measure, pruning is provably no cleaner than random selection. A useful score must therefore be non-monotone in the loss. We build such a score from the loss ranks of $K$ independently trained proxies: a mislabelled example ranks consistently hardest, a near-boundary example unstably. Its total rank variance (TRV) splits into a between-proxy part, Disagreement-Regularized Importance Sampling (DR-IS), and a within-proxy part; the split predicts that DR-IS is the better sampler and TRV the better pruning rule, both checkable without labels before training. Experiments on CIFAR-10/100 under label noise confirm both roles: the rules substantially outperform random selection where magnitude-based rules collapse, at a proxy cost of 2-4% of training.

Conformal Prediction (CP) is a distribution-free method for constructing prediction sets with marginal finite-sample coverage guarantees, making it a suitable framework for reliable uncertainty quantification in safety-critical object detection. However, object detection introduces structured multi-output predictions, complicating the application of classical CP theory developed for single outputs. In addition, standard, unscaled CP produces fixed-width prediction intervals across inputs, leading to unnecessary width for low-uncertainty predictions. While scaled CP addresses this by adapting the interval width to an input-dependent uncertainty estimate, prior work has neither systematically compared unscaled and scaled CP for multi-class object detection, nor integrated CP with a complementary uncertainty quantification method in this setting. We fill this gap by: (i) applying CP coordinate-wise to bounding box corners with a Bonferroni correction for box-level guarantees; (ii) scaling the resulting intervals using per-prediction aleatoric uncertainty estimates derived from a probabilistic object detector trained with loss attenuation, evaluated in uncalibrated and two calibrated variants; (iii) extending to a two-step pipeline that constructs prediction sets for the class using RAPS and conditions the conformalized bounding boxes on the predicted class set. Across three autonomous driving datasets (KITTI, BDD, CODA), including a cross-domain setting under distribution shift, scaled CP consistently improves interval sharpness over unscaled CP, achieving up to 19% higher IoU and 39% lower interval scores, without sacrificing coverage. Class-wise calibration further improves coverage for both variants with a negligible effect on sharpness. Together, these improvements yield more actionable uncertainty estimates for real-time, real-world object detection.

Neural scaling laws establish a predictable relationship between model performance and data or compute, offering crucial guidance for resource allocation in new domains and tasks. Yet such laws are most needed precisely where they are hardest to obtain: fitting one for a new model task pair demands expensive sweeps that typically exhaust the very compute budget the law is meant to economize. This paper poses the research question of how to develop generalizable scaling laws: laws fit once on a well-resourced source domain and reliably transported to new domains where running a full sweep is infeasible, which requires a fundamental understanding of when and why scaling properties change. We address this by identifying the right invariants: scaling laws are preserved under bijective (information-preserving) transformations of the data and modified in predictable, information-theoretically grounded ways under non-bijective transformations that lower its information resolution $\rho$: a single axis along which a law fit in one domain can be transported to another. We validate this across language, vision, and speech, and demonstrate two cross-domain applications: predicting scaling for language models trained on electronic health records from laws fit on general text, and predicting time-series classification scaling under varying levels of noise injection, recovering the data-scaling exponents to within $3\%$ error.

Detecting stealthy malicious communications from flow logs under benign-only training remains a critical challenge in network security. Malicious communications often camouflage as normal traffic like standard HTTPS flows. Conventional intrusion detectors rely strictly on known labeled attacks. Alternatively, they score flows completely independently. These approaches fail against sparse and context-dependent suspicious activity. To capture this essential context, graph anomaly detectors have been introduced to add valuable relational information to the analysis. However, existing methods fail to test the structural consistency of specific communication edges. To overcome these fundamental limitations, we present GESR, a novel graph-based framework for detecting suspicious communications and anomalous hosts under a benign-only training setting. GESR models complex network activity as attributed communication graphs. It cleverly reconstructs edge semantics entirely from local structural context rather than isolated features. This non-intuitive design forces the framework to predict expected communication patterns from neighborhood topologies. Attackers cannot easily manipulate this deep structural dependency. The model then converts the resulting structural inconsistencies into host-level anomaly scores. It utilizes robust Median Absolute Deviation (MAD) calibration for this final step. We evaluate GESR extensively on CTU-13 and CICIDS2017 datasets. These evaluations strictly impose tight false-positive operating constraints. On CICIDS2017, GESR achieves an outstanding ROC-AUC of 0.9753. It also yields a high TPR of 0.8569 at a strict 5% FPR threshold. GESR consistently outperforms existing methods across both evaluated benchmarks. The results prove that structure-conditioned edge reconstruction is a credible direction for practical intrusion detection.

Black-Box Variational Inference (BBVI) typically relies on Stochastic Gradient Descent (SGD) to optimize the Evidence Lower Bound (ELBO). However, the stochastic gradients in BBVI inherently exhibit unbounded variance, violating standard assumptions and instead satisfying the weaker Blum-Gladyshev (BG) condition, where variance grows quadratically with distance from the optimum. In this paper, we bridge the gap between stochastic optimization theory and the practical instances of BBVI. Focusing on the broad elliptic location-scale family of parameterized distributions, we offer two main contributions. First, we prove the existence of an ELBO solution, a foundational property usually assumed a priori in the literature. Second, we establish comprehensive convergence guarantees spanning finite-time and asymptotic regimes for Minibatch Projected SGD (PSGD) equipped with dynamic batching and preconditioning under the BG condition. Our theoretical framework demonstrates that dynamic batching combined with preconditioning systematically enables rigorous guarantees even in complex settings. We illustrate our theoretical findings with numerical results, highlighting the efficacy of our approach for modern inference tasks.

Recent work has observed that explanations produced by Self-Interpretable Graph Neural Networks (SI-GNNs) can be self-inconsistent: when the model is reapplied to its own explanatory graph subset, it may produce a different explanation. However, why self-inconsistency arises remains poorly understood. In this work, we first identify re-explanation-induced context perturbation as the direct cause of score variation. We then introduce a latent signal assignment hypothesis to explain why only some edges are sensitive to this perturbation, and analyze how conciseness regularization affects latent signal assignment. Given that self-inconsistent edges do not provide stable evidence for the model's prediction, we propose Self-Denoising (SD), a model-agnostic and training-free post-processing strategy that calibrates explanations with only one additional forward pass. Experiments across representative SI-GNN frameworks, backbone architectures, and benchmark datasets support our hypothesis and show that SD consistently improves explanation quality while adding only about 4–6% computational overhead in practice.

We study Flow Matching in a semi-discrete setting where a Gaussian source is transported toward a discrete target supported on finitely many points. This semi-discrete regime is the theoretical setting behind the use of Flow Matching for generative modeling, where the target distribution is represented by a finite dataset. In this semi-discrete regime, the exact Flow Matching velocity field is available in closed form, which makes it possible to analyze the geometry induced by the terminal flow map independently of optimization and approximation effects. We investigate the terminal assignment regions, namely the preimages of the target atoms under the terminal flow. We show that these regions are open, simply connected and, under an additional assumption, homeomorphic to the unit ball. At the same time, a planar four-point example shows that these cells can differ sharply from Laguerre cells arising in semi-discrete optimal transport: they may be non-convex, have curved boundaries, and exhibit different boundedness and adjacency patterns. These results clarify the geometry intrinsically induced by the exact semi-discrete Flow Matching objective before neural approximation enters the picture.

We present LiteGUI, a new framework for building lightweight GUI agents. GUI interaction poses unique challenges due to the long-horizon nature of complex tasks and the existence of multiple valid interaction paths, which are difficult for lightweight GUI agents to handle effectively. To address these challenges, LiteGUI introduces a two-stage post-training framework operating on logged GUI states. First, we propose Guided On-Policy Distillation, which provides training-time privileged teacher guidance at each GUI state by selecting the most-matched valid action from human-verified multi-solution action annotations, while leaving the student's on-policy rollout unchanged. Second, we develop Multi-Solution Dual-Level GRPO, which combines action-level supervision with history-conditioned, per-state planning-quality supervision while accounting for multiple valid actions at each logged GUI state. Together, these stages support multi-step GUI tasks without requiring the student to reproduce fixed demonstration trajectories. We further develop a scalable data generation pipeline and a corresponding multi-solution dataset, Lite-Dataset, to support the training and evaluation of GUI agents, addressing a gap in the existing literature. Extensive experiments across multiple GUI benchmarks demonstrate that LiteGUI substantially improves the performance of lightweight GUI agents over existing training paradigms, including SFT, on-policy distillation and GRPO, and achieves competitive or superior performance compared with substantially larger models.

Large reasoning models (LRMs) achieve strong performance via extended chain-of-thought (CoT) reasoning, yet suffer from excessive token consumption and high inference latency. Existing reinforcement learning (RL) approaches for CoT compression rely on uniform, static length penalties that neglect model capability dynamics and problem-level difficulty variation. We propose ExpThink\xspace, an RL framework that addresses both dimensions through two complementary mechanisms. First, experience-guided reward shaping tracks the shortest correct solution found so far for each problem and applies a three-tier reward: full credit for concise correct responses, discounted credit for verbose correct ones, and zero for incorrect ones. The threshold tightens automatically with model improvement, forming a self-evolving curriculum that requires no manual scheduling. Second, difficulty-adaptive advantage replaces standard deviation normalization with correct-count normalization, yielding monotonically difficulty-scaled gradients that amplify learning on hard problems to preserve accuracy while suppressing gradients on easy ones to encourage brevity. Together, these mechanisms enforce an accuracy-first, compression-second training objective. Experiments on multiple mathematical reasoning benchmarks demonstrate that ExpThink\xspace reduces average response length by up to 77% while simultaneously improving accuracy, achieving up to $3\times$ higher accuracy-efficiency ratio (accuracy divided by average token count) than the vanilla baseline and outperforming existing RL-based compression methods on both metrics.

The scaling of Large Multimodal Models (LMMs) is constrained by the quality-quantity trade-off inherent in synthetic data. Previous approaches, such as LLM-as-a-Judge, have proven their effectiveness in addressing this but suffer from prohibitive computational costs and lack of interpretability. To bridge this gap, we propose One-Step-Train (OST), a framework that reformulates data selection as an incremental optimization utility ranking problem. Instead of relying on semantic heuristics, OST estimates the marginal utility of each sample via a simulated single-step update on a lightweight proxy. Experiments on the Qwen series across multimodal mathematical reasoning benchmarks demonstrate that OST achieves Pareto-optimal efficiency. By selecting the top-50 subset, OST reduces training costs by 43% (and total time consumption by 17) while surpassing the strong LLM-as-a-Judge baseline by 1.8 points. Furthermore, under a fixed compute budget, our method using only the top-20 subset achieves a 5.6 point gain over LLM-as-a-Judge, improves upon heuristic scoring baselines like DEITA, and outperforms the Full-SFT baseline by 8.8 points. Notably, while Full-SFT suffers from performance degradation due to noise, our optimization-grounded approach effectively identifies toxic samples, successfully reversing the negative transfer frequently observed in complex reasoning tasks.

Extrapolation to out-of-distribution conditions is a fundamental challenge for physics-constrained deep generative models. Existing methods apply physical constraints as a single static regularization term uniformly across the generation process, and address neither the hierarchical structure of physical laws and the confounding variable problem. We propose the Deconfounded Hierarchical Gate (DHG), which serves as a diagnostic and control mechanism: it identifies when and how strongly temperature confounding contaminates each constraint level, so that hierarchical gates reflect intrinsic physical inconsistency rather than spurious temperature effects. DHG combines counterfactual estimation via the do-operator with backdoor adjustment to remove confounding, then applies Coarse-to-Fine physical constraints progressively. We report a counter-intuitive finding in pretraining: excluding the target-domain data from pretraining outperforms including it by 39% in extrapolation performance (RMSE 0.224 vs. 0.324). This occurs because FNO learns domain-agnostic physical patterns that transfer more effectively when the target domain is withheld. On a lithium-ion battery temperature extrapolation benchmark (trained at 24 degrees Celsius, evaluated at 4.0–43.0 degrees Celsius), our method achieves RMSE = 0.215, a 46% improvement over the unconstrained baseline (Pure CFM: 0.397).

Deep neural networks can learn salient features from an in-distribution (ID) training window without identifying the data-generating structure needed for out-of-distribution (OOD) generalization. Understanding this limitation requires examining the identifiability of the data-generating process (DGP). From a single training window, the DGP that yields the correct OOD extrapolation is not identifiable: infinitely many DGPs are observationally equivalent within a fixed tolerance on that window yet diverge arbitrarily beyond it, and no ID criterion alone can reliably distinguish them. A structural commitment—the feature map, label map, and model class $(\varphi, \psi, \mathcal{M})$—specifies the assumed DGP and governs OOD generalization while leaving ID performance essentially unchanged. When architecture, pretraining, data augmentation, input formats, or domain knowledge implicitly supply the correct commitment, the model generalizes beyond the training window. When it cannot infer OOD-relevant structure from ID evidence, it fails to generalize. When the commitment is correct and identifiable, OOD error vanishes. We demonstrate this mechanism in models trained from scratch and in foundation models across four natural-science settings (chemistry, physics, biology, and histopathology), as well as in a positional-encoding study spanning Transformer, Mamba, and S4D architectures. Finally, a controlled study shows that correct features are necessary but not sufficient for OOD generalization.

Machine unlearning for large language models (LLMs) aims to selectively remove memorized content such as private data, copyrighted text, or hazardous knowledge, without costly full retraining. Most existing methods require a retain set of curated examples to prevent catastrophic degradation of general model utility, creating an extra data dependency that complicates deployment. We propose SHRED (Self-distillation via High-surprisal-only Retain-set-free Entropy Demotion), a retain-set-free unlearning method built on a key insight: not all tokens within a forget set instance carry memorized information equally. High-information tokens concentrate the model's memorized knowledge, while low-information tokens reflect general language competence. SHRED operates in two stages. (1) Selection: We perform a forward pass on a forget set instance, collect per-token autoregressive probabilities, and select the bottom (lowest probability, highest Shannon information) as forget positions; the remaining positions are retained as benign anchors. (2) Training: We construct modified KL targets that demote the memorized token's logit at forget positions while preserving the original distribution at benign positions. The model is then trained via a single top KL self-distillation objective that simultaneously drives forgetting and utility preservation. We evaluate SHRED across four standard unlearning benchmarks and demonstrate that it establishes a new Pareto-optimal trade-off between forget efficacy and model utility, outperforming retain-set-dependent methods. Our analysis shows that SHRED is robust against relearning attacks and membership-inference attacks, and it maintains stable utility even after many sequential unlearning runs.

Multivariate time series forecasting remains a challenge due to the complexity of local temporal dynamics and global dependencies across multiple variables. In this paper, we propose Neighboring Patching Mixer (NPMixer), a hierarchical architecture featuring a Learnable Stationary Wavelet Transform that adaptively learns filter coefficients to decompose signals into trend and detail components in a data-dependent manner. Our framework introduces a Neighboring Mixer Block that captures local temporal dynamics through a series of hierarchical MLP layers operating on non-overlapping patches. Specifically, the mixer block utilizes MLPs to learn temporal patterns within and across these patches, expanding the receptive field to capture multi-scale dependencies. A Channel-Mixing Encoder is applied to high-frequency components to learn channel correlations while preserving the stability of the underlying global trend. Extensive experiments on seven benchmark datasets demonstrate that NPMixer consistently outperforms state-of-the-art models, achieving better performance in 20 out of 28 ($71.4\%$) evaluated experimental setups for MSE.

To overcome the limitations of classical partially connected Boltzmann machines and mainstream quantum Boltzmann machines (QBMs), this work extends the conventional circuit of the quantum approximate optimization algorithm (QAOA) to a bilevel optimization architecture and proposes a fully connected QBM. The inner-loop training simulates positive phase energy minimization based on the computational process of the conventional QAOA circuit, whereas the outer-loop training simulates negative phase contrastive divergence learning by optimizing the structural parameters of the target Hamiltonian. It is found that, first, the model exhibits superior performance using only a single layer (p=1) in the QAOA circuit, with an average probability of 0.9559 in measuring the target quantum state under noiseless conditions. Second, the model exhibits notable noise robustness. Under the typical noise level of current mainstream commercial quantum computing devices, the average probability of measuring the target quantum state reaches 0.6047; when the noise rises to a more stringent level with doubled intensity, this probability remains at 0.3859. In both scenarios, the target quantum state maintains the highest measurement probability among all detected states, with a value several times higher than that of the second-ranked state. This indicates that the model retains strong robustness even when noise meets or exceeds the upper limit of current mainstream commercial quantum computing devices. Third, under a block-by-block learning strategy with p=1 and only 10 measurement shots, the model consistently generates the target "qubit" grid image regardless of noise interference, demonstrating strong robustness in image generation.

Machine-learning models in high-energy physics are often trained on simulated data, where fully simulated samples are computationally expensive while fast simulation provides large statistics at reduced realism. In this work, we systematically study transfer learning between fast-simulated and fully simulated datasets in a realistic LHC environment. We consider three representative tasks, signal-background classification, quark-gluon jet tagging, and missing transverse energy reconstruction, using dense neural networks, graph neural networks, and transformer-based architectures. Models are pretrained on ATLAS-like fast simulation and adapted to CMS-like fast simulation and to fully simulated ATLAS Open Data. Across all tasks, pretrained models consistently outperform independently trained baselines and require significantly less target-domain training data, typically reducing the needed statistics by about a factor of two. These results demonstrate that fast simulation can be used to learn robust, reusable representations and motivate publishing trained models as reusable scientific assets beyond large foundation models.

Neural networks (NNs) are inherently multidimensional classifiers that learn complex, non-linear relationships among input observables. While their flexibility enables unprecedented performance in high-energy physics (HEP) analyses, it also makes them sensitive to small variations in their inputs. Consequently, the propagation and estimation of systematic uncertainties in NN-based models remain an open challenge. There are indications that uncertainties derived in control regions or from nominal variations of input features can underestimate the true model uncertainty, potentially leaving biases unaccounted for. Inspired by insights from adversarial-attack studies in machine learning, we explore how subtle perturbations, fully consistent with the experimental uncertainties on the input observables, can lead to substantial changes in NN outputs, while keeping the one-dimensional and correlated input distributions nearly unchanged. Using a set of representative HEP tasks, including event classification and object identification, and testing across a variety of network architectures, we demonstrate that networks can be systematically "fooled" at significant rates within the allowed uncertainty envelopes. Building on this observation, we introduce a quantitative framework to probe and measure the hidden sensitivity of neural networks to realistic experimental variations, providing a practical path to evaluate and control their systematic uncertainty in physics analyses.

Existing interventional causal discovery methods – IGSP, DCDI, ENCO – assume causal sufficiency (no latent confounders) and rely on virtual interventions in synthetic simulators. In AI-for-Science settings such as molecular design and materials science, latent confounders are ubiquitous and real interventions (e.g., physics-based simulations) require hours to days per data point. We propose CFM-SD (Causal Flow Matching with Simulation Data), which uses first-principles physical simulators as do-operators in Pearl's interventional calculus to simultaneously handle latent confounders and real interventional data. Theoretically, $d$-variable causal structure is identifiable with $O(d)$ single-variable interventions – the minimum under physical realizability constraints. In Intrinsic Evaluation on synthetic data ($\gamma=0.2$–$0.8$), CFM-SD achieves average F1$=0.800$ vs. F1$=0.127$–$0.562$ for all baselines. In Extrinsic Evaluation on real scientific data, CFM-SD achieves 57–58% bias reduction in molecular toxicity prediction and battery electrolyte optimization, demonstrating practical value beyond synthetic benchmarks.

We explore the expressive power of Transformers by establishing precise approximation error upper and lower bounds for Hölder class. Specifically, a new approximation upper bound is derived for the standard Transformer architecture equipped with Softmax operators, ReLU activation functions, and residual connections. We prove that a Transformer network composed of at most $\mathcal{O}(\varepsilon^{-{d_{0}}/{\alpha}})$ blocks can approximate any bounded Hölder function with $d_{0}$-dimensional input and smoothness $\alpha\in(0,1]$ under any accuracy $\varepsilon>0$. In the case of approximation lower bounds, leveraging the VC-dimension upper bound, we are the first to rigorously prove that Transformers demand for at least $\Omega(\varepsilon^{-{d_{0}}/({4\alpha})})$ blocks to achieve the $\varepsilon$ approximation accuracy. As a final step, we extend the derived results for standard Transformers to a general regression task and establish the corresponding excess risk rates demonstrating Transformers' empirical effectiveness in real-world settings.

Accurate Monte Carlo (MC) modelling in high-energy physics is challenging, particularly in complex scenarios where simulations fail to reproduce observed data. In practice, experimental information is often limited to one-dimensional (1D) distributions, while mismodelling arises in a multidimensional feature space. This restricts traditional correction methods, as one-dimensional reweighting ignores correlations and fully multidimensional approaches require large target datasets. We propose a neural network-based method that operates under these constraints by learning a transformation of simulated events that reproduces the available 1D target distributions while remaining close to the original simulation. This minimal-deviation principle preserves the global correlation structure of the baseline model while enabling targeted corrections of mismodelled features. Using controlled studies with simulated pseudo-data, we show that the method improves agreement with target distributions and maintains a consistent multidimensional structure. The approach is designed for complex, high-dimensional analyses where traditional techniques are insufficient, providing a scalable way to enhance MC modelling under limited information.

Motor unit parameters such as the innervation zone centre or the conduction velocity of the electrical potential harbour the potential to improve the fidelity of neuromechanical models used for movement and force prediction. Determining these parameters in a non-invasive way is challenging, as they are subject-specific and may vary with muscle contraction. Existing work on the estimation of motor unit parameters mainly relies on white-box modelling and therefore requires substantial manual modelling effort. This work targets the simultaneous estimation of multiple subject-specific motor unit parameters from electromyography (EMG) recordings measured non-invasively at the skin surface. This results in an inverse problem with a nonlinear loss function. To address this problem, an informed autoencoder is developed. This autoencoder reconstructs the surface EMG recordings while learning the parameters in its latent space and adhering to physical laws that relate the parameters to the EMG signals. In experiments on synthetic data, innervation zone centres are estimated with a mean absolute error of 2.5989 $\mathrm{mm}$, and conduction velocities of the electric potential are estimated with a mean absolute error of 0.1697 $\mathrm{m}\mathrm{s}^{-1}$. These results demonstrate the plausibility of this novel approach, which enables the simultaneous estimation of several motor unit parameters while reducing manual modelling effort through the integration of data-driven machine learning.

Inference-time controllable generation is essential for real-world applications of unconditional diffusion models. However, most existing techniques focus on individual samples, struggling in applications that require the sample population to follow specific attribute distributions (e.g., demographic balance or semantic proportions). We formalize this setting as the inference-time attribute distributional alignment problem for pretrained unconditional diffusion models. To address this, we cast inference-time attribute distributional alignment as an optimal control problem over the reverse diffusion process, viewing the process as the rollout of a dynamical system and augmenting it with additive, time-dependent perturbations as control. We solve for the perturbations using an optimal-control-based algorithm to optimize a differentiable distribution-matching objective while penalizing control effort to preserve data fidelity. Experiment results in image generation demonstrate that our proposed plug-and-play approach can better align attribute distributions to diverse and flexible test-time targets compared to baselines, without retraining or finetuning the pretrained diffusion model.