Machine Learning
Papers
Fresh from arXiv, typeset properly. Highlighted words trade on the market.
Monday 21 September
Sparse on-policy distillation (OPD) allocates teacher supervision to a small subset of tokens in student-generated trajectories. However, useful teacher guidance can yield a noisy update when its gradient is estimated from a sampled next token. We study this estimation problem at a fixed prefix in information geometry and propose an information-efficiency ratio (IER) based on a signal-to-noise decomposition. IER characterizes relative gradient estimation error under an optimal scalar baseline. A candidate-set approximation enables token selection based on IER and its combination with existing usefulness scores, while retaining the sampled reverse-KL training objective. On mathematical and medical reasoning tasks, adding IER improves existing selectors in multiple settings, with sparse configurations matching or exceeding full OPD without token selection at small token budgets of 0.1%–1%. These results support accounting for both usefulness and gradient-estimation reliability when allocating sparse supervision. Our code is available at https://github.com/BruceSheng1202/IER-OPD.
Machine Learning · Cross-listed from math.OC
Complexities of Weak Proximal Oracle Methods for Composite Convex Optimization
We consider a standard convex composite optimization problem with either smooth or nonsmooth objective function, and under quadratic growth. In recent years, several works gave algorithms based on a weak proximal oracle (WPO) that essentially match in oracle complexities proximal (sub)gradient methods relying on exact prox operations. Importantly, such WPOs, which relax the strong optimality condition of the standard prox operator, may admit much more efficient implementation in terms of runtime when optimal solutions have some sparse structure. A question remained if such WPO-based methods can be accelerated (in the sense of Nesterov's accelerated gradient). In this work we provide a negative answer by establishing lower bounds against both deterministic and randomized methods. Thus, while WPOs can substantially reduce the cost of individual oracle calls, this comes with an inherent loss in oracle complexity. We also provide a new upper-bound for WPO-based nonsmooth convex composite optimization, nearly matching the proximal subgradient method.
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Machine Learning
Prior-Amortized In-Context Bayesian Inference for Generalized Linear Mixed-Effects Models
Hierarchical data is ubiquitous in the empirical sciences and most commonly analyzed with generalized linear mixed-effects models (GLMMs), which have interpretable parameters. Bayesian inference for GLMMs yields calibrated uncertainty estimates but requires Markov Chain Monte Carlo (MCMC); the gold-standard No-U-Turn Sampler (NUTS) is slow and must restart for every new dataset, model and prior specification. We introduce MetaBeta, a pretrained amortized model for in-context Bayesian inference over GLMMs. The full prior and model specification are supplied as context at test time, and the model returns an asymptotically exact posterior at the speed of a forward pass. Two set transformers and two conditional neural spline flows mirror the GLMM's hierarchical structure and are trained jointly on millions of realistic simulated datasets with continuous, binary and count outcomes. The flow posterior is refined by Independence Metropolis-Hastings against the unnormalized posterior, yielding tuning-free asymptotically correct inference. Alternatively, MetaBeta warm-starts NUTS, yielding nearly identical inference 3.5-13x faster than its cold-started counterpart, while removing over 98% of its divergent transitions. On controlled benchmarks with ground-truth parameters, MetaBeta matches NUTS in parameter recovery, posterior calibration and out-of-sample prediction; on real datasets with unknown parameters, priors and model structure, its posteriors closely agree with those of NUTS; and it remains faithful where amortized models typically struggle: under misspecified likelihoods, misspecified priors, out-of-distribution predictors, collinear designs and data-poor regimes. On real data, a full prior sensitivity analysis including model comparison takes a few seconds with MetaBeta against 14-18 core-hours for NUTS, tracing its posteriors throughout. Our model is open-source and open-weights.
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Machine Learning
ARM: Attention with Routed-Memory for Learnable Sparse Control
Despite advances in long-context inference, large language models (LLMs) remain fundamentally limited by the key-value (KV) caching mechanisms that are necessary for stable computation. Techniques such as selective token eviction and pruning have vastly mitigated these issues, but often discard core information to manage the growing cache. In this paper, we propose Attention with Routed Memory (ARM) a novel KV caching structure that introduces a fully differentiable, fixed-size memory system organized as a hierarchical router. Via a Gumbel-Softmax, ARM learns to select memory slots and perform sigmoid-gated updates that softly combine new and stored information, avoiding hard eviction and reducing information loss. By further training a policy to dynamically select varying amounts of memory at inference, ARM adapts its accesses for both simple contexts and inputs that require deeper reasoning, enabling more scalable and effective retrieval on both short- and long-contexts. Experimental results on standard commonsense and long-context reasoning benchmarks demonstrate that ARM achieves superior performance and efficiency compared to fixed KV-caching approaches, while remaining efficient and scalable in terms of both memory and generation latency.
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Machine Learning
Artificial Structure Function Search: Preserving Artificial Functional Connectivity for Structured Pruning
Structured pruning is a model compression technique that is used to reduce the computational cost of deploying deep neural networks on resource-constrained devices. Popular methods of pruning rely on opaque heuristics or weight-based criteria that give no indication as to the structural dependencies in the network. To address these limitations we present Artificial Structure Function Search (ASF-S): a novel structured pruning framework. ASF-S utilizes Principle Gradient Importance (PGI): a novel prune-candidate selection criteria that is inspired by structure-function relationships in the brain. By ensuring the pruned structure of the model respects topographical organization of the output layer, we define Artificial Functional Connectivity (AFC) for artificial neural networks. AFC provides evidence to demonstrate that accurate smaller networks can be found using careful prune candidate selection criteria. We present results for PGI as a selection criterion and for ASF-S as a pruning framework against recent benchmarks, demonstrating that our method yields model variants with 70% parameter reduction, that can recover baseline accuracy without re-training the pruned layers.
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Machine Learning
Probabilistic Modelling of Operational Design Domains, A New Approach for Testing AI Systems
The conventional testing process quickly fails when applied to ML-based systems such as obstacle detection in vehicles: if an obstacle is not detected in a test, classical bug fixing is impossible and an AI system will always retain shortcomings. Test results can therefore only be interpreted statistically, which in turn requires test sets that are not only complete with respect to the operational design domain (ODD) of the system, but also representative of it. To this end, we introduce probabilistically extended ontologies (PEONs): ontologies describing the ODD, augmented with a probability distribution over the partitioning they induce. Instead of unmaintainable conditional probability tables, only marginal distributions and functionally described dependencies need to be specified; algorithms based on couplings and optimal transport complete this specification to a Bayesian network. From a PEON we derive the sampling of representative test cases, rigorous end-of-test criteria for given quality targets and significance levels, and methods for re-evaluating existing test results and for assessing the balance of training data. We demonstrate the practical modelling of a complex ODD using the example of automatic train operation.
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Machine Learning
Climate Variability Modulates the Impact of Price Spikes on Food Insecurity
Climate variability influences whether a market disruption escalates into a food crisis, yet broad climate patterns like El Niño, tracked months before they alter hydro-climatic conditions, are still not incorporated as an early-warning component in food-security responses. We address this gap by introducing sensitivity regimes, a stratification of regions by the direction and strength of their vegetation response to the El Niño Southern Oscillation, and using them to estimate how food price spikes affect acute food insecurity across sub-Saharan Africa. Integrating remote sensing, socioeconomic data, and causal machine learning, we find that in regions where ENSO systematically suppresses vegetation, a price spike raises the share of the population at acute risk by 5.4 percentage points in the following month. In regions where vegetation is unaffected by or positively linked to ENSO, the estimated effect is smaller (around 2 percentage points) and statistically insignificant. These results demonstrate that climate context is critical for understanding food security vulnerabilities. Sensitivity regimes can be combined with operational price-spike triggers to stage anticipatory action: the ENSO state flags vulnerable regions months ahead, and a pre-positioned response in those regions to a price spike would avert the largest jump in acute food insecurity.
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Machine Learning
NAVIR: Neuromorphic Audio-Visual Speech Recognition for Robust Human-Robot Interaction on Edge Hardware
Voice-controlled interaction in industrial settings is hampered by acoustic noise, which severely degrades audio-only speech recognition. Audio-visual speech recognition (AVSR) addresses this by fusing lip-motion cues with the audio stream, but state-of-the-art pipelines rely on three-dimensional convolutions, recurrent units, and attention modules that exceed the budget of typical edge devices. We present NAVIR, an end-to-end AVSR system targeting the BrainChip Akida neuromorphic processor, which natively supports only sequential two-dimensional convolutional inference. The pipeline factorises spatial and temporal encoding into separate AkidaNet-based modules: a per-frame visual encoder, a temporal video encoder, and a spectrogram audio encoder, fused by a lightweight predictor head and decoded by constrained beam search. Models are trained with connectionist temporal classification on noise-augmented audio and then fine-tuned with quantization-aware training. On the GRID benchmark, the quantized audio-visual model reaches 14.0% word error rate (WER) under noise on the unseen-speaker split and 3.3% WER on the overlapped-speaker split, against 22.5% and 11.8% for audio-only baselines, and it attains 98.6% command accuracy at 1.5% WER on a task-specific industrial-command corpus. Operation-count analysis indicates a 13-fold energy advantage of the spiking formulation over its artificial neural network counterpart at 27.6% mean firing rate. On-board measurements show roughly 5-fold lower energy per inference than a Raspberry Pi central processing unit on the lip-reading model, and over 100-fold lower than a laptop graphics processing unit, while sustaining 14.5 inferences per second. To the best of our knowledge, this is the first complete multimodal AVSR pipeline running on neuromorphic hardware of this class.
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Machine Learning
Machine Learning-Based Prediction of Childhood Stunting in Bangladesh: Fairness and Temporal Robustness Assessment
Childhood stunting remains a major public health concern in Bangladesh and reflects long-term growth failure influenced by child, maternal, household, socioeconomic, and health-service factors. This study used nationally representative Bangladesh Demographic and Health Survey data from 2007 to 2022 to develop machine learning models for population-level prediction of childhood stunting and to assess temporal robustness and subgroup fairness. Children aged 0-59 months with complete anthropometric and predictor data were included. Data from the 2007, 2011, and 2014 survey rounds were used for model development, while the 2018 and 2022 rounds were retained as temporal test datasets. Twelve feature-selection approaches were assessed, and the KNN permutation importance-selected predictor set was used for final model evaluation. Eleven machine learning models were evaluated: ten conventional algorithms and one pretrained tabular foundation model, TabPFN. Performance was assessed using balanced accuracy, AUROC, F1-score, Brier score, and expected calibration error. Subgroup fairness was examined by child sex, place of residence, and socioeconomic status. The final analytic sample included 18,844 children, of whom 35.05% were stunted. In the development hold-out test dataset, TabPFN showed the highest observed balanced accuracy overall at 67.58%, while AdaBoost showed the highest observed balanced accuracy among conventional models at 67.51%. In temporal testing, the highest observed balanced accuracy was found for Gradient Boosting in BDHS 2018 and XGBoost in BDHS 2022. Model performance varied across survey rounds and subgroups, highlighting the importance of temporal validation, subgroup fairness assessment, and transparent interpretation in public health prediction modeling.
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Machine Learning · Cross-listed from cs.CV
A Lightweight Convolutional Neural Network for Real-Time Recognition of Hand-Drawn Geometric Shapes
Recognizing hand-drawn geometric shapes is a foundational sub-problem of sketch recognition, with applications in education, human-computer interaction, and diagram digitization. This paper presents the design, implementation, and evaluation of a desktop application that recognizes four basic hand-drawn geometric shapes, circle, square, rectangle, and triangle using a compact Convolutional Neural Network (CNN). A dataset of 2,000 labeled 28x28-pixel shape images was collected independently and released publicly. The classifier consists of three convolutional blocks (16, 32, and 64 filters) with max-pooling, an in-model data-augmentation stage (random horizontal flip, rotation, and zoom), a dropout-regularized dense layer of 128 units, and a 4-way linear output layer, totaling 97{,}956 trainable parameters. The network is trained with the Adam optimizer on a sparse categorical cross-entropy objective computed directly on logits. On an 80/20 train-validation split, the model achieves 94.80% training accuracy and 96.01% validation accuracy with a validation loss of 0.1437. A Tkinter-based graphical interface allows a user to draw a shape with the mouse and receive an immediate class prediction with a confidence score. We situate this system within the broader sketch and shape-recognition literature, compare its accuracy against related hand-drawn shape classification studies, and discuss the limitations inherent to a small, single-contributor dataset. The complete source code, trained model, and per-class datasets are released publicly to support reproducibility.
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Machine Learning
Credit Access is Associated with Improved Food Security in the Horn of Africa
The intensification of climate change poses a growing threat to food security, especially in vulnerable communities. This study employs an observational machine-learning framework to estimate the causal association between access to credit and acute food insecurity in Somalia and across the Horn of Africa, drawing on a harmonized dataset spanning key environmental, socioeconomic, and conflict-related factors from 2015 to 2022. Results indicate that greater credit access is associated with a 2% reduction in acute food insecurity at the population level over the study period. Given that, on average, 16% of the population is in crisis, this effect represents a meaningful shift within the at-risk group. We interpret these estimates under explicit identification assumptions and complement them with robustness and refutation tests. The results provide context-specific evidence on how financial access correlates with food security outcomes in data-scarce, crisis-affected settings, and offer a transparent framework for integrating heterogeneous data sources when randomized evaluations are infeasible.
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Machine Learning
Information-Time Proximal Policy Optimization
RLVR has substantially improved the reasoning capabilities of LLMs. However, existing methods typically parameterize temporal progression in the Markov Decision Process by token-by-token generation, despite the highly non-uniform information flow along autoregressive trajectories. In this paper, we propose InfoPPO, which reparameterizes temporal progression using information density rather than raw token count. This reparameterization induces a common state-dependent structure for both temporal credit propagation and policy updates. InfoPPO restores the effectiveness of non-trivial discounting in long-horizon reasoning, retaining effective-horizon contraction while avoiding excessive attenuation of terminal supervision over long token sequences. Moreover, the information-time policy-improvement analysis naturally leads to a state-dependent update constraint, which we implement through adaptive clipping. By adapting the clipping threshold at each token position to the information density of its corresponding state, this mechanism enables more targeted policy updates while preserving proximal control. Theoretically, we extend performance-difference and policy-improvement analyses to the information-time MDP, deriving a policy-improvement lower bound when policy changes are regulated by information density. We further connect the general information-time analysis to practical LLM policy optimization by relating state-wise information density to local policy movement, while also providing theoretical grounding for the adaptive update mechanism. Experiments on Qwen3 models demonstrate consistent gains over competitive baselines across five challenging competition-style mathematical reasoning benchmarks. InfoPPO also maintains stable accuracy and response length across non-trivial discount settings under which token-time PPO deteriorates.
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Machine Learning · Cross-listed from cs.CV
Topographic Training Concentrates Causal Circuits Without Improving Neuron Monosemanticity
Mechanistic interpretability of vision transformers seeks to decompose model computation into human-readable units, but learned representations entangle many concepts in each neuron. Feature superposition is widely treated as the central obstacle to this decomposition, yet most mitigations (sparse autoencoders, dictionary learning) are post-hoc and leave the underlying network unchanged. We ask whether a spatial-locality training loss (TopoLoss) can act as a lightweight, training-time prior that improves interpretability of standard mech-interp tools. Training ViT on ImageNet-100 across multiple TopoLoss weights $\alpha$, we measure causal sufficiency of topographic clusters via activation patching and feature geometry via sparse autoencoders fit to the same residual stream. At $\alpha=1.0$, topographic clusters are 2.79$\times$ more causally sufficient than random unit sets of the same size, with the effect increasing monotonically in $\alpha$. SAE L0 sparsity decreases by 11% and dead-feature fraction rises 19-fold, yet standard neuron-level monosemanticity scores are unchanged, indicating that topographic pressure acts at circuit level, concentrating causal mass into spatially local structures without disentangling individual neurons. This dissociation suggests current neuron-level monosemanticity metrics are insensitive to a class of real interpretability gains, and positions cheap architectural priors as a viable training-time complement to post-hoc tooling.
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Machine Learning · Cross-listed from cs.IT
On the Information-Theoretic Limits of Latent-Space Watermarking Through Pretrained Generators
We study latent-space watermarking through a pretrained generator using a prescribed latent-to-output stochastic mapping, called the renderer. A watermark encoder selects the latent input using a message and secret key. For every message and semantic context, the released output must have exactly the desired conditional output distribution. For finite alphabets, we derive rate–key inner and outer bounds and characterize the coding and coordination requirements for realizing watermark communication through the prescribed latent interface. When the target output distribution of the generator uniquely determines the corresponding latent input distribution through the renderer, a strengthened converse yields the capacity region; the same region governs explicit preservation of the pretrained latent distribution. We extend the analysis to general jointly Gaussian models and identify a sufficient statistic of the latent that captures both the watermark-bearing information available at the generated output and the latent coordination required to preserve its target distribution. For the vector Gaussian model, we further characterize the optimal allocation of the secret-key resource across the resulting modes. Finally, we turn to an emerging robustness threat that is particularly natural in generative watermarking: an adversary can regenerate the released sample to obtain a fresh realization of the same underlying content while attenuating or destroying the embedded watermark. We incorporate this robustness axis into our framework and characterize the one-pass compound capacity of the scalar Gaussian model when the semantic context is known to the encoder but hidden from the detector, while the regeneration attack may depend on that context. Extending the analysis to multiple rounds of repeated canonical regeneration, we characterize the resulting watermark-capacity decay.
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Machine Learning
Prescriptive SVD-Inspired Attention via Spectral Energy Retention
Self-attention is central to modern Transformer architectures, but its dense dot-product formulation makes it difficult to identify which internal directions are structurally important and which can be modified without disrupting the model. SVD-Inspired Attention (SVDA) addresses part of this problem by introducing a learned diagonal spectrum into the query-key score interaction, making latent attention directions explicitly inspectable through indicators such as spectral entropy, effective rank, sparsity, alignment, selectivity, and perturbation response. This paper examines the transition from diagnostic interpretation to operational intervention. A diagnosis–intervention–verification framework is proposed, and one intervention is evaluated: spectral energy retention in the attention-score pathway. Across FashionMNIST, CIFAR-10, CIFAR-100, and Food-101, the $\rho=0.90$ prescription removes 24.5–53.7% of score directions, reduces parameters by 2.6–4.3%, and reduces estimated MACs by 2.8–5.4%. The paired mean accuracy change of the dimension-reduced model ranges from $-0.03$ to $+0.05$ percentage points over three seeds. These results support SVDA as an intrinsically interpretable attention mechanism whose learned spectrum exposes an operational coordinate system for deterministic and verifiable modification of attention-score formation.
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Machine Learning
Explainable Neuro-Fuzzy Prediction for Trustworthy Decision-Making in Maritime
Predicting when maritime systems require maintenance can be critical, avoiding hazards and costly consequences. To address this problem, this paper proposes an explainable decision-making framework that integrates a neuro-fuzzy prediction model with a two-stage explainable component. The first stage of this component produces feature-attribution explanations, using gradient-based saliency maps, and the second stage extracts local rules using a fuzzy decision tree. The proposed framework is generic and can be integrated into any deep learning-based approach, rendering it explainable. To the best of our knowledge, this is the first fuzzy logic-based framework enabling both feature-level and local rule-based explanations of black box models. This approach aims to foster trustworthiness in decision making through user-understandable machine inferences. The performance of the proposed framework using a deep residual-based neural backbone is evaluated on various general-purpose public benchmark datasets, and its utility in maritime is demonstrated in the context of early fault detection in a naval propulsion system dataset. The results indicate that it can provide predictions outperforming relevant state-of-the-art approaches, with an average AUC-ROC (Area Under the Receiver Operating Characteristic Curve) value, reaching up to 99%, while offering the advantage of explainability.
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Machine Learning
Pharmacokinetic State Space Models for Unbiased Prediction of Haemodynamic Collapse
An Intraoperative Hypotension (IOH) event is a frequent complication during administration of general anaesthesia with serious downstream consequences, yet clinical management remains reactive and not predictive. Existing predictive models, however, ignore drug infusion history as a valuable signal for prediction despite its direct pharmacological relevance. Our model achieves an Area Under the Receiver Operating Characteristic curve (AUROC) of 0.7360 and an Area Under the Precision-Recall Curve (AUPRC) of 0.1794, representing a 2.73-fold lift over the random guessing AUPRC baseline (0.0657), with the removal of propofol and remifentanil effect-site concentrations resulting in a 13.9% AUPRC drop compared to the full model. This is consistent with the hypothesis that pharmacokinetic trajectories encode impending haemodynamic changes before they manifest in the Mean Arterial Pressure (MAP). Additionally, this paper shows that training without lead-gap filtering degraded AUROC by 16.7%, empirically confirming that unfiltered models learn to detect ongoing hypotension rather than predict future events. Finally, a Mamba-based architecture achieves the aforementioned high prediction performance while maintaining a constant memory footprint across a range of sequence lengths, unlike the quadratic VRAM overhead typical of vanilla Transformers, making it the more practical choice for continuous intraoperative deployment.
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Machine Learning
A Distributional Optimisation Perspective on Combining Models in Deep Learning
Combining predictions from different models can improve performance at machine learning tasks, but the training of the individual models and the rule used to combine them are typically chosen separately, and by ad hoc means. Recent advances in distributional optimisation (i.e. where the optimisation occurs over the set of probability distributions) offer an opportunity for principled joint training, viewing the collection of models as a discrete distribution whose support points are to be optimised, but the potential of these methods is not well-understood. In this paper we (1) cast two standard combination strategies - ensembles and low-rank adapter averaging - as entropy-regularised distributional optimisation, observing that the resulting objective is convex in the ensemble case but not in the adapter-averaging case, so that existing convergence guarantees for mean field Langevin dynamics transfer only to the former; (2) assess existing and novel algorithms for this task, including a functional variant of variational gradient descent; and (3) report an empirical study spanning synthetic classification tasks and fine-tuning of large language models on a commonsense reasoning benchmark.
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Machine Learning
The Undetected Damage of Quantization on Retrieval and How to Fix It
We show that a quantized model that keeps its classification accuracy still changes $14$ to $46\%$ of its top-1 retrieval results, and that aggregate ranking metrics reveal only part of this damage. We tie this failure to the gap between the two highest model scores and use that gap to decide when to trust a quantized answer and where additional precision should be spent. We show that the top-1 result is guaranteed to survive quantization only when this gap exceeds twice the largest rounding error. In classification, the scores are logits, and training compares the correct class against every other class, which encourages this gap. In retrieval, the scores are query-document similarities, and training compares each positive only against sampled negatives, so nothing separates the top-1 item from the second. This gap can be measured without labels. Before deployment, it predicts which models will break under quantization, and at deployment time it tells, per input, whether the quantized answer still matches the full-precision answer. Most classification inputs have a gap wide enough to trust the quantized answer, but few retrieval queries do. That gap motivates a different fix in each task. In retrieval, spending extra bit-width on the layers whose quantization moves the gap most recovers up to three-quarters of an extra bit's benefit for half its cost. In classification, routing the few low-gap inputs to full precision recovers most of the lost accuracy at a fraction of the cost.
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Machine Learning
SupportCal: Label-Free Calibration of Post-Trained LLMs via Reference Support and Corroboration
Post-training often improves task performance but can degrade confidence calibration, leaving post-trained language models (PoLMs) more overconfident than their corresponding pretrained language models (PLMs). Because task-specific labeled calibration data can be costly or unavailable, the corresponding PLM provides a natural label-free reference for post-hoc calibration. Prior agreement-gated PLM-referenced calibration fits a scalar temperature using only examples on which the PoLM and its PLM reference agree, excluding disagreement examples because direct alignment can drive the fitted temperature excessively high and induce under-confidence. We revisit this binary treatment. A controlled reintroduction diagnostic reveals a non monotonic aggregate effect: admitting a moderate fraction of disagreement examples can improve calibration, whereas the benefit diminishes as unit weight inclusion approaches the full disagreement set. We introduce SupportCal, a label-free post-hoc method that retains agreement examples at unit weight and assigns disagreement examples continuous weights based on the own-base PLM's relative support and corroboration from pretrained references selected from a size-compatible candidate pool. We further characterize when the resulting weighted objective admits a finite optimal temperature. Across MedMCQA and MathQA, SupportCal yields lower mean ECE than the agreement-only baseline for nearly all evaluated target-model configurations; supplementary TweetEval Sentiment results show the same pattern on a fixed-label classification task.
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Machine Learning · Cross-listed from q-bio.BM
Adapting Boltz-2 with limited experimental activity data improves early enrichment in virtual screening
Virtual screening aims to prioritize active compounds from large chemical libraries within a limited experimental budget. When applying Boltz-2 to virtual screening, a key challenge is how to use limited experimental data from the target assay to improve the prioritization of active compounds. We investigated whether fine-tuning the Boltz-2 affinity heads with a small number of binary activity labels could improve early enrichment of active compounds in hit discovery. We compared fine-tuning with 40-300 labels in a retrospective evaluation on eight MF-PCBA targets. With 300 activity measurements, fine-tuning increased the number of actives in the top 1% by a geometric mean of 1.77-fold across the eight targets and improved average precision (AP) by 2.14-fold relative to the control without fine-tuning. We also investigated whether rescoring a subset of candidates could retain the improvement in hit recovery by reranking only the top-ranked Boltz-2 candidates with the fine-tuned head. Restricting rescoring to approximately 10% of the evaluation set retained hit recovery comparable to full rescoring. These findings show that affinity-head fine-tuning with limited activity labels improves early enrichment with Boltz-2 and that this benefit can be retained when rescoring a restricted set of candidates.
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Machine Learning
KV-COBRA: KV Cache Compression via Co-Optimized Bit-Rank Allocation
What limits KV-cache compression at extreme bit-rates? We argue that it is not the choice of compression scheme, but how its budget is allocated across attention heads. Existing methods apply rank and bit-width uniformly, ignoring that each head has a different optimal mix of rank truncation and quantization. We show that co-optimizing rank and bit-width per head, using only standard low-rank projection and scalar quantization, dominates uniform allocation, with the largest gains at low bit-rates. Our method, KV-COBRA (Co-Optimized Bit-Rank Allocation), formalizes this as a resource-allocation problem: it balances rank-truncation loss against quantization loss within each head, then redistributes budget across heads to minimize total distortion. A fused Hadamard rotation equalizes per-channel variance, and reordering the SVD basis by attention-KL importance makes the solver query-aware. The same allocator extends to joint $K{+}V$ compression. On perplexity, zero-shot, and long-context benchmarks from $0.5$ to $4$ bits per dimension (bpd), KV-COBRA shows the smallest accuracy degradation among evaluated methods at low bpd, with no per-token overhead.
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Machine Learning
TTSE: A Two-Track Online Self-Evolution Framework
As Large Language Model (LLM) agents are applied in continuously interactive environments, driving the evolution of their own capabilities becomes a core problem for achieving long-term autonomy. Currently, environmental knowledge is typically treated as an external fixed input rather than as part of the agent's ongoing evolution. Reinforcement learning methods usually optimize policies through environmental interaction but tend to adapt only to fixed task distributions or single environments. This paper proposes TTSE (Two-Track Self-Evolution), a dual-track online self-evolution framework that separates evolving knowledge into FACT (environmental facts, whose reliability is continuously verified through interaction evidence) and TIP (task-conditioned implementation procedures). From a decision-theoretic perspective, we decompose the agent's excess risk into environment-representation regret and conditional-execution regret, characterize the conditions under which environment-conditioned policies strictly outperform condition-agnostic policies, and bound the downstream risk in terms of FACT identification error and cross-condition mismatch cost. In practice, TTSE's ablation experiments on GDPevo validate the advantage of dual-track evolution. On the classic agent task benchmarks ALFWorld and ScienceWorld, TTSE further demonstrates superior task adaptation. Moreover, TTSE is broadly compatible with existing skill self-evolution methods; combined with the Bayesian-Agent algorithm, a single-track ablation validates the dual-track advantage, substantially improving the aggregate score across the five major domains of SOPBench over three independent repetitions. Finally, on the real end-to-end task benchmark PinchBench, TTSE is integrated into a general agent framework via retrieval-based injection and stably outperforms the baseline across three independent runs.
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Machine Learning · Cross-listed from cs.CR
Temporal Generalization and Explanation Stability of Control Flow Graph Neural Networks for Malware Detection
Malware detection is a critical task in cybersecurity, and graph neural networks over control flow graphs have shown promising results for it. However, detectors are usually evaluated on a random split of a corpus collected over a single period, which cannot show how well a model generalizes to later samples. This study addresses that limitation with a strict temporal split: every model is trained on one period and scored once on a later one. Two corpora of control flow graphs, each node carrying 37 features, were extracted statically from 1,989 Windows portable executables: 459 graphs from 2024-2025 for training and 223 from 2026 for evaluation. Twelve variants and a flat-feature control were trained on the earlier corpus. The choice of message-passing operator changes robustness to the shift significantly, and every pairwise gap that survives correction separates an aggregating architecture from one built around a learned attentional readout. The ranking also reverses: the flat control, which sees node features but no topology, is the best in-distribution model and among the worst across the boundary, so a conventional benchmark would have rejected message passing. Neither recalibration nor ensembling substitutes for the operator choice. Attributions do not shift, but explanation validity is architecture-specific, and the most accurate operator on the later corpus is the hardest to explain. An architecture derived from the finding matches the best searched operator without search. The shift affects both malware and benign classes alike, so these are results about robustness to distribution shift, not malware evolution.
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Machine Learning
High-Dimensional Online Change Point Detection with Adaptive Thresholding and Interpretability
Change point detection (CPD) identifies abrupt and significant changes in sequential data, with applications in human activity recognition, financial markets, cybersecurity, manufacturing, and autonomous systems. Traditional CPD methods often face computational challenges in high-dimensional settings and typically provide limited explanations for detected changes, which can restrict their practical usability. This paper introduces a CPD framework that improves scalability and interpretability by leveraging the Sliced Wasserstein (SW) distance. Our contributions are fourfold: (1) we transform multivariate sequential data into one-dimensional scores using the SW distance, making the resulting representation compatible with existing CPD methods; (2) we analyze the distributional behavior of random slices of the SW distance and show that, under suitable assumptions, they can be approximated by a Gamma distribution, providing a principled basis for threshold calibration; (3) we propose a self-adapting online CPD algorithm that combines this SW-based score with an adaptive quantile-based threshold; (4) we introduce a model-specific framework for generating contrastive explanations for annotated change points. Empirically, our method reduces false positives by at least $48\%$ on average compared with popular online and offline CPD baselines, while maintaining competitive or superior detection performance. Code is available at https://github.com/jsve96/SWCPD_Code. At the same time, it produces interpretable change-point annotations, making it practical for deployment in high-stakes applications.
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Machine Learning · Cross-listed from stat.ML
Adversarially Robust PAC Learning with Optimal VC Rates
We study the problem of adversarially robust PAC learning. In this framework, the learner observes independent samples from an unknown distribution over $\mathcal{X} \times \{0,1\}$, as in classical PAC learning. However, given a perturbation map $\mathcal{U} : \mathcal{X} \to 2^{\mathcal{X}}$ known to the learner, the goal is to output, with high probability, a predictor that correctly classifies every perturbation $z \in \mathcal{U}(x)$ of most future examples $(x,y)$ drawn from the same underlying distribution. We determine the optimal $\mathcal{U}$-independent sample complexity of this problem in both the realizable and agnostic settings. More specifically, for every concept class $\mathcal{H}$ of $\operatorname{VC}$ dimension $d$, we prove upper bounds of $\mathcal{O} \big( d/\epsilon + \log(1/\delta)/\epsilon \big)$ in the realizable setting and $\mathcal{O} \big( d/\epsilon^2 + \log(1/\delta)/\epsilon^2 \big)$ in the agnostic setting, together with an optimal first-order refinement of the latter. These bounds match the corresponding lower bounds for classical PAC learning. Consequently, and perhaps surprisingly, adversarial robustness incurs no additional distribution-free statistical cost, uniformly over all perturbation maps. Our bounds improve exponentially on those of [Montasser, Hanneke, and Srebro; COLT '19]. On the technical side, we present short and elementary proofs based on a new algorithmic principle that we call binomial-bagging. We believe that binomial-bagging and its analysis may be of independent interest.
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Machine Learning
MemCalib: Benchmarking and Optimizing Memory Use in LLM Agents
The effectiveness of agent memory ultimately depends on whether the underlying LLM gives each memory in context an appropriate degree of influence over its response. Yet this capability has remained largely overlooked. To assess this capability, we introduce MemCalib, a benchmark grounded in realistic memory-system scenarios for evaluating memory use and advancing optimization algorithms. Results on the MemCalib test set reveal that frontier open- and closed-source models struggle to use memory appropriately. They frequently over-use or under-use memory rather than matching each proposition's actual use to its target level, leading to biased, low-quality responses. Experiments with common post-training algorithms, including group relative policy optimization and on-policy self-distillation, further reveal a clear directional skew: trained models improve in one direction while deteriorating in the other. We therefore propose MemCalib-RL, an ordered bidirectional counterfactual credit-assignment algorithm that separates over- and under-use signals and localizes their credit to response tokens through exact atom ablation. Results across model families and scales (Qwen3-8B, Ministral-3-8B-Instruct, and Qwen3.5-35B-A3B) show that MemCalib-RL achieves the best overall performance while better balancing over-use and under-use, with gains generalizing beyond MemCalib in external benchmark evaluation. Further experiments support its design choices and robustness and provide insight into its training dynamics.
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Machine Learning
Explainable Predictive Condition-based Maintenance of Naval-Propulsion Systems using Fuzzy Logic
The shipping industry has a significant impact on the global economy, emphasizing the need for operational availability and safety through the use of effective maintenance techniques. During the last decades, predictive maintenance (PdM) has emerged as a promising solution compared to the existing conventional maintenance systems. This is because it offers several advantageous functions, such as damage predictions for vessel components, reduced downtime, improved and extended life of machinery, as well as higher safety during voyages. However, existing methodologies developed for performing PdM do not provide explanations of their results to users, so that they can understand the failures that may occur. To address this limitation, this paper proposes a novel framework based on a fuzzy decision tree and a deep residual neural network, aiming to perform explainable PdM on naval vessels. The proposed framework is able to generate fuzzy local rules based on the dataset used, and can provide explanations of its outcomes, using cause-and-effect relationships, in a way that are understandable to users, thereby gaining their trust. Experiments using a publicly available dataset demonstrate the effectiveness of the proposed framework, as it achieves an accuracy of 99.24%.
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Machine Learning
Reinforcement Learning Inspired Black-box Adversarial Attacks for Computer Vision
Neural networks, both convolution or transformer based, are essential for modern computer vision systems. However, they are vulnerable to small perturbations, almost imperceptible to humans, which significantly alter the model's prediction. These adversarial attacks are often considered to be a significant threat to the implementation of neural networks in safety-critical applications. Most attacks utilize the white-box threat model and therefore require full access to the target model, making them unrealistic to use in practice. We propose a novel approach under the more realistic black-box threat model that utilizes concepts from reinforcement learning to optimize perturbations with a non-differentiable target model. Reinforcement learning algorithms have already been optimized to be query efficient, making them an ideal starting point when designing black-box adversarial attacks. We show the success of our reinforcement learning inspired black-box adversarial attack (RIBA) in generating adversarial perturbations using only a small number of queries to the target model, by comparing it to state of the art attacks on different models on the Cifar10 and ImageNet data sets. RIBA takes $25.4\%$ fewer median queries to generate attacked images against a ResNet-18 on Cifar10 and $22.5\%$ fewer median queries to fool a Vit-B/16 model on ImageNet. Additionally, we demonstrate that RIBA can match the performance of white-box attacks on an adversarially trained model.
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Machine Learning
Hessian Rank Constraint for Learning Structure of Nonlinear Latent Variable Models
Uncovering latent variables and their causal relations from observed data is a fundamental yet challenging problem. Existing methods often rely on restrictive assumptions, such as linear relations or invertible mixing functions. To better address this problem under general nonlinear mixing procedures, we propose a condition called the cross-Hessian Rank Constraint (HRC), which serves as a primitive rank-based tool for nonlinear latent causal discovery. In particular, we show that a rank-based property arises from the cross-Hessian of the observed-data log-density in the nonlinear case, revealing information about the latent variables, and reduces to the Tetrad constraints in the linear Gaussian case. More specifically, when two groups of observed variables are d-separated by a set of lower-dimensional latent variables, the rank of this cross-Hessian is equal to the dimension of the latent variables, under a mild affine derivative assumption on the conditional log-density derivatives. This assumption can be naturally satisfied when the noise level is low or the relevant nonlinearity is moderate. As a downstream application, we instantiate HRC in the pure one-factor measurement setting for locating latent variables and recovering their causal structure up to Markov equivalence. Experimental results on synthetic and real-world datasets support the theoretical claims.