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Computer Science Machine Learning

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Friday 7 August

Machine Learning · Cross-listed from cs.SE

Online Monitoring and Corrective Steering of Programming Agents

Fixing GitHub issues in large-scale projects is a long-horizon task, especially when a fix requires changes across multiple locations or the issue description lacks the information needed to localize and repair it. As a result, agents traverse long trajectories that are prone to inefficiency and error: they drift away from their intended plan, repeat failed actions, or terminate without a working patch. This paper proposes LivePlan to monitor, detect, and correct such behavioral inefficiencies and drifts in real time. LivePlan decouples judging from advising: a deterministic, rule-based monitor examines general signals over the trajectory to detect issues without invoking an LLM, and only when an issue is detected does it consult an advisor LLM for a high-level, next-step correction. This design avoids the misleading re-planning and costly interventions of prior approaches. We implement LivePlan on top of SWE-agent and evaluate it using five LLMs (three as executor agents and two as advisors) across SWE-bench Verified and SWE-bench Pro. Compared to vanilla SWE-agent, LivePlan notably improves issue resolution rates, achieving consistent gains of up to 15.2% (average: 9.9%), while incurring only an additional cost of $0.08 per instance. The additional solutions concentrate on medium and hard instances. LivePlan consistently outperforms alternative approaches in resolution rate, with minimal regression on already successful runs and new successes on problems that no baseline solves.
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All authors Shuyang Liu, Saman Dehghan, Ji Young Kim, Jatin Ganhotra, Martin Hirzel, Reyhaneh Jabbarvand

Machine Learning

A Transferable Autologistic Model for Predicting Rare Failures in Heterogeneous Equipment

Predicting failures before they occur remains a major challenge in predictive maintenance, particularly when failures are rare, when equipment of the same family differ in sensor configurations, and when the goal is anticipation rather than diagnosis of an already observed fault. This paper proposes a common-to-target probabilistic model that learns shared failure-related patterns across a family of heterogeneous equipment and adapts parsimoniously to target equipment. The model explicitly accounts for sensor heterogeneity, operating context, and degradation dynamics to produce calibrated failureprobability estimates suitable for maintenance planning. Its performance is evaluated on a synthetic refrigerator dataset comprising 27 simulated refrigerators with varying sensor configurations, operating conditions, and failure types, providing a controlle
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Machine Learning · Cross-listed from cs.CR

Policy-Masked Private Experts: Auditable and Reversible Capability Access Control in Sparse MoE Models

Most language-model access controls regulate behavior while leaving the same computation available to every request. We study a different systems question: can trusted authorization determine which newly trained parameters are reachable by the forward pass? Policy-Masked Private Experts freezes a pretrained sparse Mixture-of-Experts (MoE) model, trains a disjoint expert branch, and selects the public or private pool before top-k routing. The resulting claim is narrow but testable: under the declared trusted computing base (TCB), an unauthorized request executes no private expert. It does not imply that the public model lacks the same semantic capability. We test this separation between execution control and task utility in Qwen3-30B-A3B and DeepSeek-V2-Lite. Three Qwen BF16 seeds update all 32 private experts while the public fingerprint remains unchanged. Across 64 adversarial scenarios and 96 deny/fail-closed events, unauthorized private execution is zero; independent hooks exactly match 11,616 routed private rows and allow-deny-allow recovery is exact. On two prospectively frozen Qwen benchmarks, the private branch improves exact tool use by 5.0 percentage points (pp) (five versus zero discordances; one-sided Holm p = 0.03125, corresponding two-sided exact p = 0.0625) and 21.3 pp (percentile-bootstrap 95% CI [13.3, 29.3], Holm p = 0.000031). Three arm-blinded model evaluators retain a positive external effect of 18.7 pp (95% CI [9.3, 28.0]). A parameter-matched Lora has similar external utility, but a post-hoc request gate leaves 1,225 adapter calls under deny; the disjoint expert branch leaves none. DeepSeek reproduces the route invariant and gains 27.0 pp. A valid sealed evaluation is near-neutral. These results support auditable, reversible control over a trained parameter path, while showing that useful transfer remains distribution dependent.
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Machine Learning · Cross-listed from math.NA

Optimal Neural Network Approximation via Empirical Least Squares with Deterministic Samples

We develop a rigorous theory of discrete residual least-squares approximation for elliptic spectral equations $\mathfrak L_\beta u=f$ using linearized ReLU$^k$ neural networks on the sphere, where $\mathfrak L_\beta$ is a positive elliptic spectral multiplier of order $\beta$. Given a parameter set $\Theta_n=\{\theta_{j}^*\}_{j=1}^n\subset\mathbb S^d$, we approximate $u$ in the linearized network space $L_n^k(\Theta_n)$ by the discrete residual on the collocation points $\{\eta_i^*\}_{i=1}^m$ \begin{equation*} u_{n,m}\in\arg\min_{v_n\in L_n^k(\Theta_n)}\frac1m\sum_{i=1}^m\left(f(\eta_i^*)-\mathfrak L_\beta v_n(\eta_i^*)\right)^2. \end{equation*} With $k>\frac{d-1}{2}+\beta$, for antipodally quasi-uniform network parameter sets and any quasi-uniform collocation points with $m\gtrsim n$, we prove that \begin{equation*} \|u-u_{n,m}\|_{\mathcal H^{\beta}(\mathbb S^d)}\eqsim\|f-\mathfrak L_\beta u_{n,m}\|_{\mathcal L^2(\mathbb S^d)}\lesssim n^{-\frac{r}{d}} \begin{cases} \|f\|_{\mathcal W^{r,p}(\mathbb S^d)},&\frac{d}{p}<r\leq \frac{d}{2},~p>2,\\ \|f\|_{\mathcal H^r(\mathbb S^d)},&r>\frac{d}{2}. \end{cases} \end{equation*} We also establish a high-probability residual estimate, up to a logarithmic factor and an arbitrarily small smoothness loss, for i.i.d.\ uniformly distributed collocation points. The key analytical ingredient is a Bernstein inequality for linearized ReLU$^k$ network spaces. If $\underline h$ denotes the antipodal separation distance of the network parameters, then \begin{equation*} \|v_n\|_{\mathcal H^r(\mathbb S^d)}\lesssim\underline h^{-(r-s)}\|v_n\|_{\mathcal H^s(\mathbb S^d)},\qquad 0\leq s<r<k+\tfrac12. \end{equation*}
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Machine Learning · Cross-listed from cs.CV

Corrupting Attention: Evasion-Based Adversarial Attacks on Encoder Attention in Detection Transformers

Adversarial vulnerabilities remain a major concern for the safe deployment of neural networks, particularly in object detection, a core task embedded in many safety-critical systems. Detection transformers have emerged as leading object detectors, yet their adversarial robustness remains comparatively underexplored. Most existing attacks target the detection output rather than the attention mechanism that makes these models distinctive. In this paper, we introduce the first attack that directly optimizes an encoder-attention objective under an imperceptible, bounded $\ell_\infty$ perturbation. Rather than introducing an attacker-owned sink token through a visible patch, it drives the model's own attention toward a corrupted target. We argue that encoder attention concentrates the model's spatial reasoning, so corrupting it propagates through the detection pipeline more disruptively than perturbing the detection output alone. Our attack reduces DETR-R50 mAP on COCO from 42.1 to 0.97, a $\sim 4\times$ reduction in resulting mAP over the strongest existing attack under an identical perturbation budget and iteration count. We further show that this vulnerability is not specific to a particular corruption objective: across four qualitatively distinct targets, dispersion, re-ranking, permutation, and peak-suppression, detection consistently drops below 3 mAP, suggesting that the weakness arises from disrupting the attention structure itself rather than from any single target. Finally, we demonstrate that the attack generalizes across attention formulations, reducing DINO-Swin-L from 56.8 to 1.44 mAP against 7.3 for the strongest prior attack, establishing state-of-the-art on both dense and deformable attention.
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All authors Ridma Jayasundara, Shaheer Mohamed, Tharindu Fernando, Harshala Gammulle, Basura Fernando, Sanka Rasnayake, A V Subramanyam, Sridha Sridharan, Clinton Fookes

Machine Learning

EpiFlow: A framework for improving the utility of wastewater signals for disease forecasting

Wastewater-based surveillance is an effective tool for disease monitoring and can provide early warning of outbreaks. Although wastewater viral loads (WVL) correlate with disease burden, their utility for improving real-time forecasting remains under investigation. During the early phases of an epidemic, many indicators can effectively monitor disease spread, but their reliability may decline because of reporting fatigue and low prevalence. Hospital burden can vary substantially even during low-prevalence periods, making accurate forecasting of burden indicators essential for minimizing disease impacts. In this paper, we present principled approaches for processing wastewater data, characterizing its relationship with burden indicators, and generating real-time forecasts. We assess the predictability of WVL using entropy measures. We analyze the relationship between WVL and burden indicators using causality tests that capture temporal dynamics and the leading-indicator behavior of WVL. We incorporate these insights into a time-varying forecasting model that accounts for the evolving relationship between the signals. We also evaluate the effects of delays in WVL reporting through simulations. We test the utility of our methods by forecasting COVID-19 hospital admissions across Virginia and its health regions during periods of varying disease prevalence. Incorporating WVL improves forecast accuracy relative to baseline models, particularly during critical epidemic phases, and results in a 20 percentage point improvement in forecast coverage. Our results demonstrate that WVL signals can improve infectious disease forecasting even under conditions of low prevalence or delayed reporting.
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All authors Aniruddha Adiga, Jingyuan Chou, Gursharn Kaur, Andrew Warren, Srinivasan Venkatramanan, Baltazar Espinoza, Bryan Lewis, Justin Crow, Alexandra Lorentz, Rekha Singh, Madhav Marathe

Machine Learning

Dirichlet Follow-the-Leader Closes the Gap in Simultaneous Multiclass U-Calibration

Can one forecaster attain the optimal regret rate for every bounded proper loss and also adapt to every smooth proper loss? Recent work answered this up to a dimension gap. Its self-concordant perturbation gives roughly $K^{5/4}\sqrt{T}$ worst-case regret and incurs an additional $\beta\sqrt{K}\log K$ for $\beta$-smooth losses. We close both gaps with a one-line forecaster. After observing class counts $c_{t-1}$, draw the next prediction from $\operatorname{Dir}(c_{t-1})$, on the face of classes seen so far. This is a fresh Bayesian bootstrap of the outcomes. The analysis rests on an exact identity: averaging any bounded proper loss under $\operatorname{Dir}(\alpha)$ equals a discrete derivative of its Dirichlet-averaged Bayes risk. The identity makes the be-the-perturbed-leader term telescope to a nonpositive Jensen gap. A one-count likelihood ratio then bounds stability by the inverse square root of that class's count. The resulting single, horizon-free algorithm satisfies $\sup_{\ell}\mathbb{E}\operatorname{Reg}_{\ell}\leq 4\sqrt{S_T T}\leq 4\sqrt{K T}$ and $\mathbb{E}\operatorname{Reg}_{\ell}\leq \frac{5}{2}\beta(1+\log T)$ for every $\beta$-smooth proper loss. Here $S_T$ is the number of observed classes. Known lower bounds show that both rates are optimal in their nontrivial regimes. The proof covers nondifferentiable losses and changes of the active simplex face.
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Thursday 6 August

Machine Learning · Cross-listed from cs.CL

Summarize, Judge, Refine: Decoupled Content Understanding and Policy Learning for Multimodal Content Moderation

Content moderation systems traditionally entangle multimodal understanding with policy-specific classification, requiring full pipeline retraining for every policy change and suffering from label scarcity since multimedia cannot be meaningfully augmented. We propose Summarize-Judge-Refine (SJR), a two-model architecture that decouples these concerns via a natural language interface: a multimodal Content Model produces structured text summaries, and a text-only Policy Model classifies them against policy definitions. An iterative co-training loop refines the Content Model via GRPO to produce policy-relevant summaries, while text-space augmentation generates adversarial summary variants—an augmentation pathway impossible on raw multimedia—enabling few-shot policy bootstrap. Every decision is grounded in a human-readable summary, providing interpretability as a structural byproduct. On misleading advertisement detection, SJR achieves +23.6% relative non-misleading F1 over a zero-shot chain-of-thought baseline, outperforming end-to-end SFT, STaR/RFT, and RLFT. Notably, a variant trained on zero real violating examples—with all positive-class data synthetically generated—matches the full-data model within 0.2% relative on violating F1, demonstrating that new policies can launch without any real violation data.
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Machine Learning · Cross-listed from cs.CL

Safety-Flag: A Unified Benchmark for the Reliability and Calibration of LLM Content Moderators

Large language models are increasingly used for content moderation, but most evaluations still report aggregate accuracy on individual benchmarks. We introduce Safety-Flag, which places seven widely used safety benchmarks (BeaverTails, XSTest, Ethics, WildGuard, Aegis, ToxiChat, and ToxiGen) into a single balanced flag / do-not-flag protocol. We release item-level decisions and confidence scores for six general-purpose LLMs and four dedicated guards, together with three reference models, evaluated on the same items. Safety-Flag measures three dimensions of moderator reliability: error direction, probability calibration, and confidence-based error ranking for human review. They often disagree. Aggregate accuracy does not reveal error direction: one model flags $85\%$ of benign content, whereas another misses $54\%$ of harmful content. All six general-purpose models are overconfident; fitting one temperature per model reduces calibration error by $2.8$–$6.0\times$ without changing predicted labels or confidence ordering. Confidence-based abstention lowers selective risk for every model, although the gains depend on how well confidence ranks errors. Dedicated guards produce fewer false alarms and are better calibrated, but several have higher miss rates outside their documented coverage. We release the benchmark, fixed item lists, evaluation code, per-item model outputs, and leaderboard at: https://github.com/yibo-hu-lab/safety-flag-benchmark.
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Machine Learning

Performance, Efficiency and Collapse – Advantages and Challenges in Offline Post-training of Code LLMs

Post-training with reinforcement learning (RL) is a critical phase in the development of code-generating large language models (LLMs), as it ensures adherence to instructions and the production of functionally correct code. This process typically requires computationally intensive code sample generation from Transformer-based LLMs and substantial GPU-CPU communication for sequence verification. To address these computational challenges, this work examines whether RL-based post-training can be performed entirely offline by leveraging existing datasets rather than generating new samples. The findings indicate that, with only a few hours of training, zero-shot code generation performance of LLMs can be substantially improved without online sampling. Additionally, offline RL produces performance gains across models ranging from 0.5B to 7B parameters, although the extent of improvement varies among model families.
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All authors Abhinav Anand, Sanjana Reddy Pachika, Shweta Verma, Mira Mezini

Machine Learning · Cross-listed from cs.CL

R2VC: Modular Fact-Checking with Retrieval, Verification, and Confidence Calibration

Large language models are increasingly used for automated fact checking, but end-to-end prompting often entangles evidence retrieval, reasoning, and uncertainty estimation, making failures difficult to diagnose and confidence difficult to trust. We present R2VC, a modular retrieve, reason, verify, calibrate architecture for evidence-grounded fact checking with citations and abstention. R2VC combines hybrid sparse+dense retrieval over Wikipedia, a supervised fine-tuned and DPO-aligned generator that produces diverse structured verdict candidates, an external NLI cross-encoder for evidence-based candidate selection, and a lightweight sequence-level calibrator for confidence estimation and selective abstention. On FEVER, an 8B backbone with R2VC achieves 13.74% higher accuracy than baseline. Ablation studies show that verifier-based candidate selection and confidence calibration are the largest contributors to performance. Removing candidate selection drops FEVER accuracy to 76.24%, while removing calibration nearly doubles the Brier score to 0.161. A manual analysis of 250 errors further shows that retrieval failures, especially wrong-entity evidence, remain the dominant bottleneck. Together, these results show that modular fact-checking pipelines can substantially improve both predictive accuracy and confidence reliability in open-domain verification.
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Machine Learning · Cross-listed from cs.AR

Transformer Accelerator (TFA): A Macro-Op INT8 Hardware Chip for Transformer Inference and Machine Translation

We present the Transformer Accelerator (TFA), a synthesizable, parameterizable INT8 memory-to-memory engine for transformer inference. One time-multiplexed datapath handles prompt processing and autoregressive generation. TFA implements matrix multiplication, softmax, RMSNorm, elementwise, and copy/gather operations through eight 512-bit macro-op descriptors. Offline-compiled programs are fetched, validated, and dispatched through AXI interfaces, supporting encoder, decoder, and encoder-decoder models. The RTL combines an output-stationary multiply-accumulate array with ping-pong buffers that overlap DMA and compute, bit-exact reciprocal-square-root and divide units, key-value-cache and embedding addressing, and an abort-safe zero-padding write engine. A UVM environment byte-compares outputs against a bit-exact golden model. Across 25 tests and 34 constrained-random runs, TFA achieved zero mismatches, 100% functional coverage, and 94.96% code coverage. We compiled the t5-small encoder-decoder pipeline for English-to-French, German, and Romanian translation. On ten multilingual proverbs, TFA executed 70,320 descriptors and matched 37.9 MB of golden-model output with zero mismatches. INT8 output matched the floating-point reference token-for-token on five sentences; the rest produced valid alternative translations. Randomized-Hadamard reparameterization recovered about 11 dB of per-tensor INT8 signal-to-noise ratio across layers. The verification configuration achieved about 20x end-to-end speedup over a 22-thread CPU, while larger designs are projected to reduce energy per token by about 1000x. After RAM inference recoding, logic area fell to 2.73 mm2, and the design completed design-rule-clean synthesis and place-and-route on SkyWater sky130. TFA demonstrates end-to-end, bit-exact execution of pretrained transformers using compact hardware and compiler-managed quantization.
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Machine Learning

A Reproducibility Study of Partial Residual Ablations in Pre-LN Transformers

Residual connections are a fundamental component of transformer architectures, yet the roles of the attention and feed-forward residual pathways remain poorly understood when considered independently. This paper presents a reproducibility study of partial residual ablations in Pre-LN GPT-style transformers trained at two scales (10M and 124M parameters). I compare four architectural configurations by selectively removing the attention residual connection, the feed-forward residual connection, or both. At 10M scale, a controlled 8-seed deterministic sweep shows a clear asymmetry: removing the attention residual (FFNOnly) reaches the No-Residual collapse regime (3.350 +/- 0.002), whereas removing the feed-forward residual (AttnOnly) remains well separated from it (1.580 +/- 0.003). A subsequent controlled 124M sweep establishes that the direction of this asymmetry persists under matched seeds: across five seeds each, AttnOnly reaches 6.037 +/- 0.355 versus 7.569 +/- 0.001 for FFNOnly, with no overlap between the observed ranges. AttnOnly nevertheless remains substantially degraded relative to FullResidual (4.577 +/- 0.012) and exhibits markedly greater seed sensitivity at 124M. During the investigation, I identified and corrected an experimental measurement confound in runtime gain scaling and retained an intermediate reproduction failure rather than excluding it. I propose cross-position routing through self-attention as a falsifiable hypothesis for the observed asymmetry; no clean causal test of this mechanism has yet been completed. To support reproducibility, I release the source code, experiment configurations, training logs, and experimental results, including intermediate non-reproducing runs.
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Machine Learning

Why AI Detection Fails for Academic Integrity

Institutions use commercial AI detectors for academic integrity, yet detectors cannot distinguish AI editing from full LLM drafts and may treat both as misconduct. In a controlled study of published English abstracts (four domains; 2013 to 2015 vs. 2023 to 2025), we quantify this policy failure under proxy human/AI labels at tau=0.50. Light "refine abstract only" edits, a proxy for guideline-compliant AI assistance, are flagged at 38 to 80%. Unmodified 2023 to 2025 originals are flagged at 9 to 15%, with non-STEM rates far above STEM (p<0.001); elevated scores track long-token and Academic Word List density, not authorship intent alone. After Undetectable AI humanization, evasion is near-total: fewer than 4% of AI-labeled rewrites remain flagged (post-humanization detection rate <4%; FNR >96%). Honest AI-editing results in a higher sanction risk than humanizer-assisted evasion. Therefore, detector scores should not serve as standalone misconduct evidence.
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All authors Jonathan A. Karr Jr, Grigorii Khvatskii, Ting Hua, Nitesh V. Chawla

Machine Learning · Cross-listed from cs.AI

Symbolic Machine Learning for Vapor-Liquid Equilibrium Prediction in Cx-N2 Binary Mixtures

Accurate prediction of vapor–liquid equilibrium (VLE) for hydrocarbon-nitrogen mixtures remains challenging for cubic equations of state, particularly across broad ranges of composition and hydrocarbon chain length. While deep learning models can provide accurate predictions, they often lack interpretability and explicit analytical expressions. In this work, we propose a symbolic machine learning approach to discover interpretable symbolic corrections to Peng-Robinson equation-of-state (PR-EOS) predictions from experimental data. The proposed approach adopts a two-level strategy: symbolic expressions are first identified for individual hydrocarbon systems, after which their coefficients are represented as functions of carbon number to enable accurate prediction across different hydrocarbon systems. The results demonstrate significantly improved prediction accuracy over the original PR-EOS across all hydrocarbon-nitrogen systems. Overall, the proposed approach provides an interpretable symbolic correction framework for improving PR-EOS predictions of hydrocarbon-nitrogen VLE.
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All authors Bongseok Kim, Suman Chakraborty, Gary Huang, Mehek Mathur, Guang Lin, Li Qiao

Machine Learning

FarSky: Task-Aware Latent-Space Coupling for Generative Intra-Hour Solar Forecasting

Accurate solar irradiance forecasting is essential for the reliable integration of photovoltaic power into modern electricity grids. All-sky imagers (ASI) provide high-resolution observations of clouds, making them well suited for intra-hour forecasting. Recent deep learning approaches have substantially improved forecast accuracy but are often limited by deterministic predictions and a reduced capability to anticipate ramp events. This work proposes FarSky, a generative forecasting framework that leverages latent-space coupling to learn task-aware representations of sky images. A multi-task autoencoder first learns a shared latent representation for image reconstruction and irradiance estimation. A latent diffusion model then generates future latent states conditioned on recent observations, from which irradiance forecasts are directly decoded. Probabilistic forecasts are inherently obtained through stochastic sampling. The framework is developed using a multi-year ASI dataset acquired at the Plataforma Solar de Almería, Spain, and evaluated on two independent test datasets against persistence, state-of-the-art end-to-end, and generative forecasting approaches. FarSky achieves the best overall deterministic and probabilistic forecasting performance, improving forecast skill by up to 11 percentage points. Furthermore, it substantially improves ramp event detection over existing methods, achieving F1-scores above 60%. These results demonstrate the potential of combining generative models with task-aware latent-space coupling for solar forecasting.
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All authors Yann Fabel, Bijan Nouri, Milon Miah, Niklas Blum, Luis F. Zarzalejo, Julia Kowalski, Robert Pitz-Paal

Machine Learning · Cross-listed from cs.AI

MIDAS: Mutual Information Disentanglement with Uncertainty-Aware Fusion for Incomplete Multimodal Sentiment Analysis

Most existing multimodal sentiment analysis approaches assume access to complete multimodal inputs. However, real-world applications frequently encounter incomplete or corrupted modalities, posing a critical challenge. Although several methods have been proposed to tackle this issue, they mainly rely on data imputation and heuristic coordination constraints, which fail to effectively extract and leverage task-relevant information from the incomplete multimodal data. To address this challenge, we propose a unified framework termed Mutual Information Disentanglement with uncertainty-Aware fuSion (MIDAS), which effectively restructures multimodal representations under incomplete conditions. MIDAS adopts a variational modeling strategy to represent each modality with multivariate Gaussian latent variables and further decomposes them into shared and exclusive factors. To obtain reliable representations, we design a minimax objective that minimizes the mutual information between shared and exclusive spaces for stable disentanglement, while maximizing the mutual information among shared spaces across modalities to enhance semantic alignment. In addition, an uncertainty-aware fusion mechanism is introduced, where posterior variance is leveraged as a reliability indicator to adaptively weight latent features during fusion, ensuring robust integration even when modalities are incomplete. Extensive experiments on three widely used datasets show that MIDAS achieves strong and consistent performance gains over competitive baselines across a wide range of incomplete settings, demonstrating its effectiveness and robustness for incomplete data scenarios.
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All authors Yuhua Wen, Yingying Zhou, Qifei Li, Yingming Gao, Zhengqi Wen, Jianhua Tao, Ya Li

Machine Learning · Cross-listed from q-bio.QM

Exploiting chemical shift variability enables recovery of overlapping metabolites from 1H nuclear magnetic resonance spectra

Overlapping peaks and sample-dependent chemical shift variability prevent reliable metabolite recovery from complex biological spectra. This problem is critical in one-dimensional proton (1D 1H) NMR which has become the standard method providing fast acquisition and information-rich spectra in metabolomics and foodomics. This study demonstrates how chemical shifts can be utilised as a strength in 1D 1H NMR, when suitably modeled through the proposed Bayesian Shift-Invariant Non-negative Matrix Factorization (BSI-NMF) procedure. We find that BSI-NMF accurately recovers the underlying chemical signals in 1D 1H NMR spectra missed by existing analyses approaches across simulations, laboratory created datasets, and a large urine dataset obtained from 2439 people across Europe. Our study highlights how shifts in the chemical signatures - until now perceived as a nuisance - can in fact when suitably modelled be instrumental for unique recovery of metabolites. This creates an opportunity to experimentally induce chemical shifts changes to facilitate unique recovery of spectra.
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All authors Jesper Løve Hinrich, Pia Susan Mayer, Bekzod Khakimov, Søren Balling Engelsen, Morten Mørup

Machine Learning

Bypassing Krum: Selection-Aware Backdoor Attacks in Federated Learning

Robust aggregation methods are widely used in federated learning to mitigate the impact of adversarial client behavior. Distance-based aggregation rules, such as Krum and Multi-Krum, select updates that are closest to the majority under the assumption that benign updates form a compact cluster. However, these methods rely on geometric properties that can be exploited by adaptive adversaries. We introduce the Krum-Proxy attack, a selection-aware backdoor injection strategy that consistently bypasses Byzantine-robust aggregation. Rather than relying on naive scaling or constraining, our method actively optimizes malicious updates to infiltrate the dense core of the benign distribution. The proposed method constructs adversarial updates that are not only similar to benign updates but are also optimized to lie in regions of the update space that are favored during aggregation. This is achieved through a two-stage optimization procedure that separates task-specific attack objectives from geometry-aware refinement, using a nearest-neighbor proxy, stochastic reference modeling, and anchor-guided alignment. To maintain stealth, we introduce a projection mechanism that constrains adversarial updates within realistic norm and variance bounds. Experiments on standard federated learning benchmarks show that Krum-Proxy achieves higher attack success while preserving clean accuracy, highlighting the vulnerability of distance-based aggregation to selection-aware adversaries.
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Machine Learning

Cryptanalytic Extraction of Isolated Bias-Free GLU Feed-Forward Blocks by Antipodal Separation

Cryptanalytic extraction has been demonstrated for ReLU networks, for networks using componentwise activations such as GELU or SiLU, and for a Transformer's final projection matrix. These methods do not recover the bias-free Gated Linear Unit (GLU) feed-forward blocks used in many modern language models. Such a block multiplies an activated linear projection by a second learned linear projection within each hidden unit, a two-branch structure absent from the network classes and final-layer setting addressed by those methods. We give a constructive, multi-stage forward-query recovery primitive for isolated bias-free GLU blocks. Finite-difference curvature supplies gate-direction candidates, and paired observations at x and -x separate gate magnitude, orientation, and value-branch coupling. Across high-precision targets, six Qwen layers, an 8,192-unit Llama subproblem, and a full-dimensional Gemma block all reach sub-percent median validation error. Four finite-precision configurations remain below 5 percent median error, but none reproduces every stored weight. These isolated-block experiments are not an end-to-end model-API attack: deriving the required internal block responses from final model outputs remains unsolved.
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Machine Learning

The Sparsity Whisperer

Pruning reduces the inference cost of large language models, but existing criteria primarily preserve large activations or reconstruct layer outputs. We argue that this overlooks a key computation performed by particularly sparsity-sensitive neurons in the MLP up and gate projections: separating similar inputs into dissimilar outputs. This suggests that effective pruning should preserve not only activations, but also the differences between outputs more broadly. We introduce a family of difference-informed pruning methods built upon this principle. Wisp is a first-order, update-free method that scores weights using input-difference norms, and Wisp+ refines this score neuronwise using the input pairs each neuron separates most strongly. Finally, Whisper is a second-order method that uses a lightly regularized difference Hessian as its reconstruction objective. Across Llama 2 and 3.1 models from 7B to 405B parameters, our second-order variant consistently improves over strong reconstruction-based baselines, while our update-free variants improve over activation-aware baselines, especially in constrained settings. The improvements over Wanda and SparseGPT extend to structured sparsity, downstream evaluations, and other model families. Augmenting stronger techniques such as RIA and ALPS with our difference-informed criteria yields further improvements, shifting the overall accuracy-runtime frontier outward at negligible additional cost. These results suggest that preserving output differences is a broadly useful and composable signal for post-training LLM sparsification.
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All authors Linghao Kong, Inimai Subramanian, Micah Adler, Dan Alistarh, Dan Gutfreund, Nir Shavit

Machine Learning

Retrofitting Linear Attention into Diffusion Language Models

Diffusion language models (dLLMs) offer a promising alternative to autoregressive models by accelerating inference through parallel decoding. Recent dLLMs commonly use blockwise semi-autoregressive decoding, generating blocks autoregressively while denoising tokens within each active block in parallel. However, despite KV caching, each denoising step still attends to all previous blocks, repeatedly incurring prefix-attention cost. Motivated by this bottleneck, we ask whether dLLM inference can be further accelerated by linearizing attention over previous blocks. We introduce block-hybrid attention, which retains exact softmax attention within the active denoising block while applying linear attention over previous blocks. We show that this hybrid attention can be retrofitted into a pretrained dLLM with minimal post-training: LLaDA-Hybrid replaces 6 of the 20 attention layers in LLaDA~2.1, a 16B open-source dLLM, largely following LoLCAT (Zhang et al, 2024). The conversion takes only approximately 60 hours while preserving benchmark performance: 72.0% vs. 75.6% on HumanEval, 63.0% vs. 57.7% on MBPP+, and 86.7% vs. 88.3% on CMATH. With a Triton implementation, LLaDA-Hybrid achieves up to $1.7\times$ higher decoding throughput and supports more concurrent requests before exhausting memory, showing that pretrained dLLMs can be efficiently linearized for faster inference. Our code is available at: https://github.com/Diuven/LLaDA-Hybrid.
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Machine Learning · Cross-listed from q-fin.PM

Beyond Co-Movement: Locality by Exposures Enables a Joint Factor-Graph Framework for Portfolio Diversification

Current portfolio construction methods are either agnostic to the effects of idiosyncratic shocks (standard factor models) or to the latent data structure driving systematic returns (recent graph-based approaches). This presents an opportunity to combine the complementary market aspects captured by the factor and graph domains, allowing asset allocations to operate directly on the underlying market structure, rather than on its observed co-movement or its finite-sample artefacts. In this work, we introduce the Mutually-INformed Graph-Locality and Exposures framework (MINGLE), which mutually regularises the factor and graph domains by redefining graph locality through systematic factor exposure profiles, rather than via observed co-movements. This is formalised through a unified Alternating Direction Method of Multipliers (ADMM) framework that jointly learns a latent factor representation and its induced graph topology directly from market returns. The resulting exposure-similarity graph aligns more closely with established economic sectors than conventional correlation-based graphs. Portfolios constructed from this representation are shown to consistently outperform their correlation-based counterparts across a range of volatility regimes and transaction cost levels. For rigour, paired statistical testing confirms that these gains stem from the reconciliation of the graph and factor domains.
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All authors Sara Chehab, Giorgos Iacovides, Parisa Yazdanparast, Danilo Mandic

Machine Learning · Cross-listed from cs.CL

Pre-Inference Routing for Cost-Efficient Document Field Extraction

Most document-extraction systems use a single model for all documents. This is simple but can be costly for easy cases and less effective for difficult ones. We examine whether we can predict a document's difficulty before extraction using inexpensive, document-based signals, and use this to choose between a cheaper and a stronger extractor. We find that routing only helps if two conditions hold: the cheaper model fails often enough to make routing worthwhile, and those failures can be predicted from visible features such as image quality and layout. We turn these into a practical test and apply it to five genres. When both conditions are met, the calibrated router reduces cost by 31-33% on receipts and 77% on degraded ad-buy forms while keeping quality within 0.02 F1 of always choosing the large model. Routing does not help if either condition is missing, as with clean digital invoices or nutrition labels that are already easy to read. A small labeled pilot can predict whether routing will work, and in the two cases where we ran it first, the prediction was correct. A simple bag-of-words router works about as well as engineered features, showing that the main limit is the genre, not the router design; we use interpretable features to help explain which genres can be routed. The router must be retrained for each dataset and does not transfer across datasets, even within the same genre. These results hold for two model pairs with cost differences of 5x and 3x.
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Machine Learning · Cross-listed from cond-mat.stat-mech

Cascading Through the Hierarchy: Regularizer-Induced Feature Detection as Phase Transitions in Deep Linear Neural Networks

A scientific theory of deep learning, comprising learning dynamics and statistical properties of learned models, is rapidly gaining attention. One of the corner stones of this development are analytically solvable toy models, allowing for the fully tractable analysis of the learning dynamics. Here we analytically investigate such a toy model using the regularization strength as a tunable external parameter - akin to external fields in statistical physics. In previous studies, (i) an onset of learning transition was predicted analytically and (ii) it was phenomenologically/numerically established that tuning the regularization strength can result in a cascade of phase transitions. The number of those transitions was linked to the geometry of the loss landscape determined by the model complexity. Setting up a rigorous framework underpinning the previous numerical observations, our investigation reveals a precise connection between those cascades of phase transitions, learnable features and the underlying geometry. We provide analytic predictions of these phase transitions as well as tractable order parameters related to learned features. At the level of the minimal model, we connect this macroscopic perspective (that can be condensed into an effective description) to the microscopic perspective in terms of the geometry of the loss landscape characterized by the Hessian spectrum. Thus, the presented model provides a platform to explore and sharpen advances made in the scientific theory of deep learning rooted in statistical physics concepts.
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Machine Learning

Flowing Through States: Neural ODE Regularization for Reinforcement Learning

Neural networks applied to sequential decision-making tasks typically rely on latent representations of environment states. While environment dynamics dictate how semantic states evolve, the corresponding latent transitions are usually left implicit, creating a potential misalignment between the two. We propose to model latent dynamics explicitly by drawing an analogy between Markov decision process (MDP) trajectories and ordinary differential equation (ODE) flows: in both cases, the current state fully determines its successors. Building on this view, we introduce a neural ODE-based regularization method that enforces latent embeddings to follow consistent ODE flows, thereby aligning representation learning with environment dynamics. Although broadly applicable to deep learning agents, we demonstrate its effectiveness in reinforcement learning by integrating it into Actor-Critic algorithms. Our approach yields major performance gains across various standard Atari benchmarks for A2C and gridworld environments for PPO.
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Machine Learning

CrystalGRPO: Target-Aligned and Coverage-Preserving Reinforcement Learning for Flow-Based Crystal Structure Prediction

Flow-based generative models can efficiently produce candidate structures for crystal structure prediction (CSP), but their pretrained objectives do not directly optimize downstream target recovery. Reinforcement-learning post-training offers a flexible solution, yet existing approaches rely primarily on energy rewards and coordinate-only stochastic policies. Predicted energy does not identify the reference polymorph, while reward-driven concentration can reduce the candidate coverage required for Top-N recovery. We introduce CrystalGRPO, a CSP-aligned post-training framework that extends existing ODE-to-SDE policy constructions to the joint coordinate–lattice state. CrystalGRPO combines MACE-predicted energy with a StructureMatcher-based recovery score and provides two operating modes: CrystalGRPO-Q, which prioritizes single-draw recovery, and CrystalGRPO-C, which combines full-trajectory reference regularization with a coverage-aware group advantage to preserve finite-budget target recovery. Across MP-20 and MPTS-52 with PXRDGen and OMatG backbones, both variants reduce one- and twenty-sample RMSE relative to coordinate-only reinforcement in all four backbone–dataset settings. CrystalGRPO-Q consistently improves Top-1, whereas CrystalGRPO-C achieves a higher Top-20 across all settings.
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Machine Learning · Cross-listed from cs.AI

From Behavior to Mechanism: Tracing Divergent Response Modes in Frontier Language Models

Frontier language models are trained with distinct data, objectives, and safety pipelines, but whether those differences produce measurably different behavior under steering pressure has not been tested. We evaluate 6 frontier models from different labs on 300 paired base and steered items across 3 behavioral categories. All models also act as blind peer judges against fixed rubrics, and each response is labeled by consensus over 24,480 judgments, while leaving self-judgment out. Models differ both in how far steering moves them and in the kind of response they give. GPT-5 withholds its reasoning while still providing the answer on 99 of 100 steered items, against 0 in 500 for the others. Claude Opus 4.7 and GPT-5 resist explicit suppression instructions where the other four never do, and they resist differently. In Llama, the open-weight model, a linear probe reads the behavioral split from the residual stream before generation at 0.87 cross-validated accuracy. Injecting that direction drives the behavior from 0% to 86%, and ablating it cuts the natural rate by more than half, where a random direction of equal norm changes nothing. A second ablation on complementary items reproduces the effect more strongly, and its direction has cosine similarity 0.82 with the first.
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Machine Learning

Which Decisions Low-Bit Quantization Breaks, and How to Predict Them

Quantization saves memory by storing model weights with fewer bits. It can also change model decisions, such as whether to call a tool or which option to choose from a finite set. We study these decision changes in 16 language models from 8 families at 4, 3 and 2 bits, across several post-training quantization settings. Our evaluation covers tool use, safety, general knowledge and social bias, using BFCL, XSTest, MMLU, BoolQ, BBQ and synthetic tasks. The decision margin is the score difference between two possible first tokens, measured before and after quantization. Writing the margin before quantization as $m$ and the margin after quantization as $m'$, we find an approximately linear relationship across decisions: $m' \approx c m + b$. The slope $c$ is usually below one and becomes smaller as precision falls, so quantization progressively shrinks decision margins. The offset $b$ is the same for every decision of one kind. Quantization therefore does not simply add random noise, and even a strong preference at full precision can flip. Quantization also affects different kinds of decisions to different degrees. Within tool use, whether to call a tool is often more sensitive than which tool to call: on 400 BFCL tasks, three of five models lose more completed calls than correct tool selections at 3-bit round-to-nearest. Under GPTQ and GGUF far fewer whether-to-call decisions flip than under plain rounding, so there is no single 3-bit failure point. The same relationship predicts how often decisions flip. Across 1,082 combinations of models, quantization settings, bit-widths and decision types, we fit the slope, the offset and the spread around the fitted line on half of the decisions and predict the flip rate on the other half. The predicted flip rate differs from the observed flip rate by a median of 1.0 percentage point, while reusing the flip rate of the first half misses by 1.3.
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Machine Learning

Theoretical Foundations of Communication-Efficient, Robust, and Practical Distributed and Federated Optimization

Machine learning and optimization have advanced together, with practical demands motivating new theory and theoretical breakthroughs enabling new applications. Modern large-scale training relies on classical optimization principles, but the constraints of distributed systems require these foundations to be reconsidered. This thesis addresses seven challenges at the intersection of theory and practice, focusing on key bottlenecks in federated learning and distributed optimization. First, we introduce ProxSkip and prove that local gradient steps can accelerate communication, providing a theoretical foundation for this widely used heuristic. Second, we develop Variance Reduced ProxSkip, which eliminates the neighborhood error of stochastic local updates while balancing communication and local computation. Third, we show that local steps retain their communication acceleration under partial client participation. Fourth, we prove that server-side stepsizes and sampling without replacement improve convergence in heterogeneous settings. Fifth, for Random Reshuffling, we demonstrate that compressing gradient differences rather than gradients yields better theoretical and practical performance. Sixth, we establish that Byzantine robustness and partial participation can be achieved simultaneously using gradient-difference clipping. Finally, we develop the first theoretical framework for low-rank adaptation based on randomized asymmetric chains, providing new insights into fine-tuning large models. Across these contributions, we introduce novel algorithmic frameworks, establish sharp guarantees under realistic assumptions, and support the theory with numerical experiments.
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