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Computer Science Machine Learning

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Wednesday 6 May

Machine Learning

Demystifying Manifold Constraints in LLM Pre-training

The recent success of matrix optimizers (e.g., Muon) suggests that specific normalization of momentum, such as orthogonalization and row-wise normalization, benefits both the stability and acceleration of LLM training. Consequently, several recent studies have suggested that weights should also be normalized, leading to a Riemannian optimization problem. While such constrained training frameworks demonstrate superior performance, the effects of explicitly constraining weights, and their interaction with existing stabilization mechanisms, remain less understood. To bridge this gap, we study manifold constrained training dynamics through activation scales, rotational dynamics, and the update-to-weight ratio. We propose a Riemannian spectral steepest descent optimizer called MACRO, alongside a radius selection principle to serve as our testbed. Our analysis and numerical experiments reveal that RMSNorm and manifold constraints serve overlapping roles, and that weight decay can be completely eliminated when manifold constraints are applied. By controlling the update-to-weight ratio, constrained training significantly alleviates update cancellation, empirically demonstrating that MACRO is robust to low-precision computation and competitive with existing algorithms for standard LLM pre-training.
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All authors Kang An, Jiaxiang Li, Donald Goldfarb, Shiqian Ma

Machine Learning

Counterfactual identifiability beyond global monotonicity: non-monotone triangular structural causal models

Structural causal models provide a unified semantics for interventions and counterfactuals, but most identifiability results rely on restrictive assumptions like global monotonicity, which are often violated in embodied interaction, where the same exogenous perturbation can induce opposite responses under different contact contexts. We ask what structure still suffices once global monotonicity is dropped. We introduce non-monotone triangular structural causal models (NM-TM-SCM), which retain triangular recursion but replace global monotonicity with mechanism-wise invertibility and context-independent inverse transport. We prove that these conditions are equivalent to exogenous isomorphism and imply complete counterfactual identifiability, and we give a counterexample showing that local invertibility alone is insufficient. We instantiate the theory in CausalInverter, with triangular invertible layers, orientation gates, and transport-stability regularization. On synthetic non-monotonic mechanisms, the structural bias yields systematic counterfactual gains as non-monotonicity increases. On MuJoCo Door, our model achieves perfect event-level counterfactual recovery, lowers continuous angle error relative to a Transformer baseline, and delivers substantially more stable recovery than Transformer and conditional-flow predictors. On MuJoCo Push, where non-monotonicity is weaker, the same low-data predictors remain competitive or better, consistent with a bias-variance boundary. These results identify a broader identifiable regime between globally monotone triangular models and unconstrained black-box world models.
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Machine Learning · Cross-listed from cs.CV

Evaluation Cards for XAI Metrics

The evaluation of explainable AI (XAI) methods is affected by a lack of standardization. Metrics are inconsistently defined, incompletely reported, and rarely validated against common baselines. In this paper, we identify transparency of evaluation reporting as a central, under-addressed problem. We propose the XAI Evaluation Card, a documentation template analogous to model cards, designed to accompany any study that introduces an XAI evaluation metric. The card covers explicit declaration of target properties, grounding levels, metric assumptions, validation evidence, gaming risks, and known failure cases. We argue that adopting this template as a community norm would reduce evaluation fragmentation, support meta-analysis, and improve accountability in XAI research.
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Machine Learning

Beyond Rigid Geometries: The Spline-Pullback Metric for Universal Diffeomorphic SPD Representation Learning

The integration of Symmetric Positive Definite (SPD) matrices into deep learning has historically relied on fixed algebraic Riemannian metrics. Analogous to hand-crafted features in classical machine learning, these static formulations impose rigid geometries limiting network expressivity and adaptability. Recent attempts to parameterize these geometries often violate the axioms of primary matrix functions through unconstrained powers or rank-dependent scaling, inviting spatial folding, loss of global surjectivity, and gradient collapse at spectral singularities. In this paper, we introduce the Spline-Pullback Metric (SPM), instantiated as Spectral-SPM and Cholesky-SPM, marking a paradigm shift from static metric selection to universal geometric approximation. By parameterizing the global diffeomorphism via a rank-invariant, monotonically constrained B-spline, SPM acts as a dense universal approximator for strictly increasing $C^1$ diffeomorphisms and theoretically subsumes existing pullback metrics while enabling localized non-linear spectral modelling. Topologically, SPM provides a globally bijective pullback geometry precluding rank-swapping discontinuities and gradient instabilities. Empirically, SPM achieves a state-of-the-art performance across 3 datasets utilizing Linear Probes, SPDNets, and deep Riemannian ResNets.
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All authors Tushar Das, Subrata Dutta, Sarmistha Neogy, Koushlendra Kumar Singh

Machine Learning · Cross-listed from cs.IT

Contextual Memory-Enhanced Source Coding for Low-SNR Communications

Separate Source-Channel Coding (SSCC) remains vulnerable in noisy text transmission due to the fragility of autoregressive source decoding, especially when Arithmetic Coding (AC) relies on Large Language Model (LLM)-based probability estimation. This letter proposes a Memory-Augmented Source Coding (MASC) scheme that internalizes contextual patterns into a source model. Specifically, MASC employs a shared Parameterized Contextual Memory (PCM) for multi-order $n$-gram patterns, and a Mixture-of-Memory-Experts Router (MMER) for sparse, hidden-state-dependent routing over memory experts. This adaptive activation refines source probability estimation, shortens codelength, and mitigates decoding sensitivity to residual channel errors. Experiments over Rayleigh fading and AWGN channels demonstrate its effectiveness.
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All authors Ziqiong Wang, Rongpeng Li, Zhifeng Zhao, Honggang Zhang

Machine Learning

Critical Windows of Complexity Control: When Transformers Decide to Reason or Memorize

Recent work has shown that Transformers' compositional generalization is governed by complexity control, initialization scale and weight decay, which steers training toward low-complexity reasoning solutions rather than high-complexity memorization. Existing analyses, however, treat complexity control as a single static hyperparameter choice, leaving open when during training this control is actually decisive. We show that the memorization-versus-reasoning fate of a Transformer is determined within a sharp, identifiable window of training. On a controlled compositional task we find that (i)~weight decay applied for a single 25%-of-training window matches full-training weight decay in out-of-distribution (OOD) accuracy ($0.93$ vs $0.91$); (ii)~holding total regularization budget constant, placing it in the middle of training yields $5{-}9\times$ higher OOD accuracy than placing it early; (iii)~the boundary of the critical window is remarkably sharp, window onset shifted by as little as $100$ optimization steps causes mean OOD to jump from chance ($0.15$) to reasoning-regime ($0.61$); (iv)~the window's position depends systematically on initialization scale, but the basin of attraction for reasoning solutions shrinks at small initialization, contradicting the prevailing recommendation that smaller initialization is uniformly better. We further show that the critical-window phenomenon is task-specific: it does not appear on grokking with modular arithmetic, where properly tuned constant weight decay matches scheduled weight decay.
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Machine Learning · Cross-listed from stat.ME

Causal discovery under mean independence and linearity

Causal discovery methods such as LiNGAM identify causal structure from observational data by assuming mutually independent disturbances. This assumption is fragile: shared volatility, common scale effects, or other forms of dependence can cause the methods to recover the wrong causal order, even with infinite data. We introduce the Linear Mean-Independent Acyclic Model (LiMIAM), which replaces full independence with weaker one-sided mean-independence restrictions on the disturbances. Under finite-order consequences of these restrictions, source nodes are generically identifiable, and hence a compatible causal order can be recovered recursively. Our proof is constructive and leads to DirectLiMIAM, a sequential residual-based algorithm for causal discovery under dependent noise. In simulations with mean-independent but dependent disturbances, DirectLiMIAM outperforms LiNGAM methods. A large-scale empirical application to the oil market highlights the implausibility of the independence assumption and the ability of DirectLiMIAM to recover a realistic causal ordering, from policy to production and from prices to inflation.
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All authors Geert Mesters, Alvaro Ribot, Anna Seigal, Piotr Zwiernik

Machine Learning

GraphPI: Efficient Protein Inference with Graph Neural Networks

The integration of deep learning approaches in biomedical research has been transformative, enabling breakthroughs in various applications. Despite these strides, its application in protein inference is impeded by the scarcity of extensively labeled datasets, a challenge compounded by the high costs and complexities of accurate protein annotation. In this study, we introduce GraphPI, a novel framework that treats protein inference as a node classification problem. We treat proteins as interconnected nodes within a protein-peptide-PSM graph, utilizing a Graph Neural Network-based architecture to elucidate their interrelations. To address label scarcity, we train the model on a set of unlabeled public protein datasets with pseudo-labels derived from an existing protein inference algorithm, enhanced by self-training to iteratively refine labels based on confidence scores. Contrary to prevalent methodologies necessitating dataset-specific training, our research illustrates that GraphPI, due to the well normalized nature of Percolator features, exhibits universal applicability without dataset-specific fine-tuning, a feature that not only mitigates the risk of overfitting but also enhances computational efficiency. Our empirical experiments reveal notable performance on various test datasets and deliver significantly reduced computation times compared to common protein inference algorithms.
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All authors Zheng Ma, Jiazhen Chen, Lei Xin, Ali Ghodsi

Machine Learning

Extending Differential Temporal Difference Methods for Episodic Problems

Differential temporal difference (TD) methods are value-based reinforcement learning algorithms that have been proposed for infinite-horizon problems. They rely on reward centering, where each reward is centered by the average reward. This keeps the return bounded and removes a value function's state-independent offset. However, reward centering can alter the optimal policy in episodic problems, limiting its applicability. Motivated by recent works that emphasize the role of normalization in streaming deep reinforcement learning, we study reward centering in episodic problems and propose a generalization of differential TD. We prove that this generalization maintains the ordering of policies in the presence of termination, and thus extends differential TD to episodic problems. We show equivalence with a form of linear TD, thereby inheriting theoretical guarantees that have been shown for those algorithms. We then extend several streaming reinforcement learning algorithms to their differential counterparts. Across a range of base algorithms and environments, we empirically validate that reward centering can improve sample efficiency in episodic problems.
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Machine Learning · Cross-listed from cs.RO

Conditional Flow-VAE for Safety-Critical Traffic Scenario Generation

Safety-critical scenarios are essential for the development of autonomous vehicles (AVs) but are rare in real-world driving data. While simulation offers a way to generate such scenarios, manually designed test cases lack scalability, and adversarial optimization often produces unrealistic behaviors. In this work, we introduce a conditional latent flow matching approach for scalable and realistic safety-critical scenario generation. Our method uses distribution matching to transform nominal scenes into safety-critical rollouts. Furthermore, we demonstrate that incorporating both simulation and real-world data enables our framework to efficiently generate diverse, data-driven scenarios. Experimental results highlight that our approach is able to more consistently and realistically generate novel safety-critical scenarios, making it a valuable tool for training and benchmarking AV systems.
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All authors Zimu Gong, Brian Zhaoning Zhang, Chris Zhang, Kelvin Wong, Raquel Urtasun

Machine Learning

Online Nonstochastic Prediction: Logarithmic Regret via Predictive Online Least Squares

We study online prediction for marginally stable, partially observed linear dynamical systems under nonstochastic disturbances. Our objective is to minimize the cumulative squared prediction loss and compete with the best-in-hindsight Luenberger predictor. Standard online learning methods typically rely on bounded domains/gradients, and thus their guarantees may fail to deal with potentially unbounded trajectories in marginally stable systems. In this paper, we introduce an unconstrained online least squares method that stabilizes the learning process via tailored predictive hints. With model knowledge, we prove that hints constructed from any stabilizing Luenberger predictor render the hint residuals uniformly bounded, achieving logarithmic regret despite unbounded trajectory growth. We also discuss model-free prediction and introduce a simple universal hint for symmetric systems, under which logarithmic regret is maintained without model knowledge. Our results provide an adaptive, instance-wise optimal online predictor compared to classical fixed-gain observers under nonstochastic disturbances.
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Machine Learning

Mitigating Label Shift in Tabular In-Context Learning via Test-Time Posterior Adjustment

TabPFN has recently gained attention as a foundation model for tabular datasets, achieving strong performance by leveraging in-context learning on synthetic data. However, we find that TabPFN is vulnerable to label shift, often overfitting to the majority class in the training dataset. To address this limitation, we propose DistPFN, the first test-time posterior adjustment method designed for tabular foundation models. DistPFN rescales predicted class probabilities by downweighting the influence of the training prior (i.e., the class distribution of the context) and emphasizing the contribution of the model's predicted posterior, without architectural modification or additional training. We further introduce DistPFN-T, which incorporates temperature scaling to adaptively control the adjustment strength based on the discrepancy between prior and posterior. We evaluate our methods on over 250 OpenML datasets, demonstrating substantial improvements for various TabPFN-based models in classification tasks under label shift, while maintaining strong performance in standard settings without label shift. Code is available at this repository: https://github.com/seunghan96/DistPFN.
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Tuesday 5 May

Machine Learning

DocOCR-Eval: A Correction-Based Framework for OCR Tool Selection Without Ground Truth

Document parsing is a foundational step for document understanding tasks such as visual question answering and key information extraction, as it transforms unstructured scanned images into structured representations by extracting textual, visual, and layout information. While numerous Optical Character Recognition (OCR) engines and multimodal large language models (MLLMs) have been developed for this purpose, selecting an appropriate document parsing solution for a given document collection remains challenging, particularly in label-scarce settings. In this work, we conduct a systematic evaluation of text recognition performance across a diverse set of OCR engines and state-of-the-art MLLMs on multiple scanned document benchmarks spanning different domains and languages. Motivated by the limited contextual reasoning capabilities of many OCR engines and the high cost of manual annotations, we propose DocOCR-Eval, an annotation-free evaluation framework for automatic OCR assessment and selection. DocOCR-Eval employs a three-staged correction and ranking strategy to approximate annotation-based tool ordering without ground-truth labels. We show that aggregating across multiple MLLMs progressively improves alignment with annotation-based rankings. Extensive experiments further demonstrate that reliable OCR tool selection can be achieved in realistic, label-limited settings, providing practical guidance for deploying document parsing systems across diverse real-world document collections.
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All authors Zihan Xu, Puzhen Wu, Lawrence Chun Man Lau, Wei Liu, Sirui Li, Yifan Peng, Yihao Ding

Machine Learning

A Unified Approach to Interpreting Knowledge Distillation for Large Language Models via Interactions

Despite the success of knowledge distillation (KD) in Large Language Models (LLMs), the underlying mechanism behind its efficacy remains unclear. In this paper, we propose a unified approach to explore the common mechanism of various KD methods using interactions. Specifically, we decompose the output score of the LLM into the sum of numerous interactions. Each interaction represents a nonlinear relationship involving a set of input variables (e.g., words). Based on the decomposed interactions, we discover that the common mechanism underlying various KD methods is the sparsification of interactions, i.e., student models retain fewer interactions for inference while suppressing other interactions to zero effects. Furthermore, we discover that the performance variance across different KD methods arises from their capabilities in handling complex interactions. A KD method typically yields better performance if it enables the student model to achieve higher sparsity of complex interactions. Motivated by these insights, we propose a plug-and-play loss function called Complex Interaction Penalty (CIP) to explicitly enforce the sparsity of complex interactions during the distillation process. Extensive experiments demonstrate that integrating CIP consistently improves the performance of diverse KD methods on both in-domain and out-of-distribution benchmarks.
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All authors Qingzhuo Wang, Ruiyang Qin, Zhenxin Qin, Wen Shen, Zhihua Wei

Machine Learning · Cross-listed from cs.PF

Performance Optimization and Comparative Analysis of Generative AI Models on Advanced Accelerators

Generative AI models, such as Large Language Models (LLMs) and diffusion models, have demonstrated impressive performance across a wide range of tasks. Despite these advances, deployment remains challenging due to substantial memory requirements, extended inference latency, significant computational demands, and high hardware costs. These issues are further complicated when evaluating models across heterogeneous platforms, where differences in numerical formats, memory bandwidths, and software stacks interact with model architecture and workload characteristics in complex ways. To address these challenges, we present a systematic study focused on performance optimization and comparative analysis of several Generative AI models across diverse downstream tasks. This work introduces a novel mixed-precision post-training quantization evaluation, examines fine-tuning strategies, and assesses performance across modern high-performance computing (HPC) systems and advanced accelerators.
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All authors Amitash Nanda, Javier Hernandez Nicolau, Madhusudan Gujral, Mahidhar Tatineni, Amitava Majumdar, Debashis Sahoo

Machine Learning · Cross-listed from cs.DC

Tile-Level Activation Overlap for Efficient LLM Inference

SwiGLU is the dominant MLP activation in modern large language models, yet its intermediate tensor materialization costs 9-37% of MLP execution time. We present two complementary CUTLASS-based SM90 kernels that fuse SwiGLU into GeMM at the tile level. Kernel-1 overlaps Swish computation on the Gate accumulator with Up-tile loading using the Pingpong warp-specialized schedule; Kernel-2 interleaves SwiGLU with tile stores via a custom Epilogue Visitor Tree. Evaluated on Qwen-2.5 models (0.5B-72B) on NVIDIA H100, our kernels achieve up to 2.47x speedup over PyTorch, shifting workloads from memory-bound to compute-bound and reaching 79.5% peak BF16 utilization. We demonstrate that torch.compile cannot replicate this fusion (3-7x slower than our kernels), validating the need for hand-crafted tile-level design. Our fused kernels are also numerically superior, achieving zero mismatches compared to 4.5-11% for cuBLAS.
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All authors Abhinav Jangda, Tyler Sorensen, Sebastian Burckhardt, Jianlan YE, Chaoyin Li, Atul Gupta

Machine Learning · Cross-listed from physics.flu-dyn

Conditional Neural Field based Reduced Order Model for Dynamic Ditching Load Prediction

Grid-based neural networks such as convolutional autoencoders are widely used in dimension reduction-based surrogate models for computational fluid dynamics. In recent years, the use of coordinate-based approaches like conditional neural fields has emerged. Their independence of the spatial discretization is a beneficial feature for various applications in computational fluid dynamics. This paper discusses the spatio-temporal prediction of aircraft ditching loads using a conditional neural field approach. The model is evaluated using two datasets for the dynamic loads of the fuselage of a DLR-D150 aircraft, one of which relates to a single fixed spatial discretization and the other that includes data from different discretizations. When paired with a long short-term memory (LSTM) network in the latent space, the neural field-based model achieves a spatio-temporal prediction accuracy for the first data set that is close to that of grid-dependent convolutional autoencoder-based models, and with significantly less parameters. Results for the second data set demonstrate the ability of the neural field-based approach to reconstruct ditching loads accurately for heterogeneous spatial discretizations. This allows for flexible use of training datasets generated for different geometries and/or discretizations, as well as the use of the surrogate model to predict loads for different configurations.
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All authors Henning Schwarz, Pyei Phyo Lin, Jens-Peter M. Zemke, Thomas Rung

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

A Machine Learning Framework for EEG-Based Prediction of Treatment Efficacy in Chronic Neck Pain

Chronic neck pain is a leading cause of disability worldwide, and current treatment selection remains largely trial and error. We present a machine learning framework that uses electroencephalography to predict treatment efficacy in patients with chronic neck pain, with the goal of supporting individualized therapy and reducing the burden on healthcare systems. The framework centers on a rigorous data preprocessing stage tailored to the characteristics of each EEG recording type. For resting-state EEG, the preprocessing pipeline comprises baseline signal removal, bad channel identification and exclusion, re-referencing, bandpass and notch filtering, Independent Component Analysis, and power spectral density analysis. For motor execution and motor imagery recordings, the same initial steps are applied, after which signals are aligned to trigger events so that event-related desynchronization (ERD) and event-related synchronization (ERS) can be quantified. Synchronously recorded electromyography data are bandpass filtered and smoothed with a moving average, then correlated with the corresponding EEG channels to characterize the EEG EMG relationship during attempted movement. In parallel, we performed an extensive literature review of machine learning models applied to clinical EEG (763 records initially screened, 16 patient and 47 healthy-control studies retained), to inform the post-processing strategy. Through this combined preprocessing and review effort, we aim to develop a robust predictive model that can support personalized healthcare strategies in chronic pain management.
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All authors Xiru Wang, Aiden Li, Hongzhao Tan, Stevie Foglia, Aimee Nelson, Zhen Gao

Machine Learning

Phase Transitions in Driven Informational Systems: A Two-Field Perspective on Learning Theory and Non-Equilibrium Chemistry

Phase-transition phenomena in deep learning (grokking, emergent capabilities, and ontological reorganization under context shift) have been studied through several lenses, including representational compression, singular learning theory, and information-theoretic progress measures. Independently, non-equilibrium statistical physics has identified phase transitions in driven chemical reaction networks underlying prebiotic selection, with empirical signatures that are difficult to reproduce within single-field gradient accounts. We propose a perspective in which both classes of phenomena admit a common description as driven informational systems: stochastic processes governed by two gradient fields, an entropy production rate Sigma and an information quasi-potential Phi_I := -ln p*, where p* is the stationary density. Within this framework we introduce two candidate order parameters: an adversarial breakdown threshold alpha_dagger and a self-referential coupling threshold kappa_c. The joint scaling of (alpha_dagger, kappa_c) defines a candidate universality class with exponents (gamma_1, gamma_2). We outline the geometric structure of this framework, identify falsifiable predictions distinguishing it from single-field alternatives, and show consistency with recent empirical findings (2024–2026) on alignment transitions, adversarial breakdown scaling, and partial introspection in large language models.
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Machine Learning

Bi-Level Chaotic Fusion Based Graph Convolutional Network for Stock Market Prediction Interval

Financial market forecasting is inherently uncertain, yet most deep learning approaches rely on point predictions that provide only single-value estimates without quantifying uncertainty. Such predictions are insufficient for risk-aware decision-making, as they fail to capture the range of possible outcomes and the associated confidence of forecasts.The problem can be solved using prediction intervals, which allow obtaining an upper and lower bound for the prediction, thus enabling uncertainty representation in the model. Yet, the current methods tend to disregard relationships between assets or cannot simultaneously ensure good calibration and sharpness of the resulting intervals in dynamically changing market regimes. In our work, we propose a spatio-temporal graph-based approach with a bi-level chaotic fusion technique to solve this problem. Our model uses separate nonlinear transformation functions to estimate the interval center and width. Additionally, a volatility-aware gating mechanism is used to make predictions dependent on the regime in which the market operates. Temporal dependencies are considered by embedding graph structures and sequentially modeling them. Training is conducted according to a Lower-Upper Bound Estimation (LUBE) objective. Our experimental results show significant improvements compared to existing baselines (LSTM, GRU, GCN, HGNN) when applied to data from 2016 to 2026 with 43 leading companies in eight sectors of the NSE. It provides the lowest Winkler score (0.0778), tightest prediction intervals (PIAW = 0.1407), and highest coverage (PICP = 96.6%), with all differences statistically significant (p < 0.001) according to the Diebold-Mariano test.
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All authors Eshwar Sai Kandimalla, Sravan Chowdary Kankanala, Sumana Bhimineni, Hem Sundhar Korukunda, Vivek Yelleti

Machine Learning

Language Game: Talking to Non-Human Systems

Language carries thought and coordination among humans but rarely reaches further along the spectrum of diverse intelligence. Yet non-neural systems – from gene regulatory networks and microbial consortia to fungi – are increasingly recognized as substrates of computation, decision-making and memory, making dialogue with non-human intelligence newly conceivable. Today such dialogue is attempted only by proxy: a large language model speaks on the system's behalf, so any intelligence on display originates from the model while the system itself remains silent. Here we ask whether the system can speak in its own voice. Following Wittgenstein, who located meaning in use, we treat communication as a game played with the system. Its internal dynamics are frozen as the nonlinear core of a reinforcement-learning policy, with only linear input and output interfaces trained. Through use and reward, the system's states and responses acquire meaning within the game, so playing becomes speaking. Because different architectures playing the same game optimize the same reward, their behaviors can all be read as pursuit of that reward; the game serves as a lingua franca across otherwise irreconcilable representations. Given a human prompt, a language model routes it to the game whose semantics best match it and designs an environmental state for which the desired action is the rational response, letting the system reply through its own behavior. Applied across diverse gene regulatory networks and reinforcement-learning tasks, the framework yields fluent dialogue without altering any system parameter, shows that well-trained agents of disparate origin converge on similar behavior, and reveals that specific GRN properties make a system easier or harder to talk with – an inductive bias of the reservoir itself. Our framework opens a new route to conversing with any dynamical system on its own terms.
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Machine Learning

AdaGraph: A Graph-Native Clustering Algorithm That Overcomes the Curse of Dimensionality and Enables Scientific Discovery

We present AdaGraph, a graph-native clustering algorithm born from the Structure-Centric Machine Learning (SC-ML) paradigm – a new field of unsupervised learning that replaces geometry-centric (distance-based) computation with structure-centric (topology-based) computation, fundamentally dissolving the curse of dimensionality. AdaGraph operates entirely within the kNN graph topology, a representation that retains meaningful relational structure in arbitrarily high dimensions where Euclidean distance metrics become uninformative. AdaGraph requires no a priori specification of the number of clusters k, handles noise natively, and scales via the SLCD (Sample-Learn-Calibrate-Deploy) prototype-deployment framework. As its unsupervised tuning objective, AdaGraph pairs with Graph-SCOPE, the topology-based cluster validity index introduced as a separate SC-ML contribution. On 10 synthetic benchmarks spanning d=10 to d=5000, Graph-SCOPE achieves mean ARI=0.900 and correctly selects k on 9/10 datasets – outperforming Silhouette, Davies-Bouldin, and Calinski-Harabasz – while maintaining Kendall tau >= 0.92 with ground-truth cluster quality across all dimensionalities (Silhouette: tau ~= 0.46). We validate AdaGraph across three scientific domains: (1) gene co-expression discovery in hepatocellular carcinoma (GSE14520, 10,000 genes, 488 patients, no dimensionality reduction), where AdaGraph identifies condition-specific gene modules that WGCNA, ICA, NMF, and Spectral Biclustering fail to resolve; (2) natural language text clustering, where AdaGraph achieves ARI=0.751 on 20NG-6cat versus HDBSCAN's 0.464 (62% relative improvement); (3) materials science clustering of superconductors (145-dimensional Magpie features), perovskites, and JARVIS-DFT materials, where AdaGraph achieves the highest Graph-SCOPE on all three datasets.
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Machine Learning · Cross-listed from cs.NE

Indian Wedding System Optimization (IWSO): A Novel Socially Inspired Metaheuristic with Operational Design and Analysis

This paper presents a novel population-based metaheuristic, Indian Wedding System Optimization (IWSO), inspired by the socio-cultural dynamics of traditional Indian weddings. IWSO models the matchmaking process driven by collaboration among families, candidates, and matchmakers as a guided, selective search framework for solving complex optimization problems. The algorithm introduces two key innovations: (i) a matchmaker-guided influence strategy, where elite solutions direct the evolution of weaker candidates, enhancing convergence without external parameters; and (ii) an adaptive elimination and reinitialization mechanism that maintains diversity and prevents premature convergence by replacing underperforming individuals. IWSO employs a weighted multi-objective fitness function and analytically derived time and space complexity, benchmarked against existing optimization approaches such as Genetic Algorithm (GA), Partical Swarm Optimization (PSO), Differential Evolution (DE), Cuckoo Search (CS), etc. Extensive experiments on benchmark high-dimensional and multimodal test functions demonstrate superior performance of IWSO in terms of convergence speed, solution quality, and robustness.
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All authors Deepika Saxena, Kishu Gupta, Jitendra Kumar, Jatinder Kumar, Sakshi Patni, Vinaytosh Mishra, Niharika Singh, Ashutosh Kumar Singh

Machine Learning

QuIDE: Mastering the Quantized Intelligence Trade-off via Active Optimization

There is currently no unified metric for evaluating the efficiency of quantized neural networks. We propose QuIDE, built around the Intelligence Index I = (C x P)/log_2(T+1), which collapses the compression-accuracy-latency trade-off into a single score. Experiments across six settings – SimpleCNN (MNIST, CIFAR), ResNet-18 (ImageNet-1K), and Llama-3-8B – show a task-dependent Pareto Knee. 4-bit quantization is optimal for MNIST and large LLMs, while 8-bit is the sweet spot for complex CNN tasks (ResNet-18 on ImageNet), where 4-bit PTQ collapses accuracy catastrophically. The accuracy-gated variant I' correctly flags these non-viable configurations that the raw I would reward. QuIDE provides a reproducible evaluation protocol and a ready-to-use fitness function for mixed-precision search.
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Machine Learning

Weakly Supervised Concept Learning for Object-centric Visual Reasoning

Neurosymbolic systems promise to combine deep neural network's (DNN) processing of raw sensor inputs with few-shot performance of symbolic artificial intelligence. Two-stage approaches explicitly decouple DNN based perception from subsequent rule based reasoning. This avoids optimization and interpretability issues of end to end differentiable approaches, but requires costly labels for the perception output. This paper introduces an efficient weak supervision scheme for the perception stage to ground its output symbols for logical induction in object-centric reasoning tasks. It combines a slot-based architecture for object-centricity with a Variational Autoencoder (VAE) for self-supervision, competing with concept guidance on latent dimensions for human interpretable grounding. The resulting predictions are translated into symbolic background knowledge for reasoning frameworks, such as Inductive Logic Programming (ILP), Decision Trees, and Bayesian Networks. Our extensive empirical evaluation on synthetic and real world datasets shows that our approach can discover complex, abstract rules for object centric reasoning whilst reducing supervision to as little as 1% of labels, and being robust even under substantial domain shift. Notably, at 1% supervision it even outperforms state of the art foundation model baselines in domain generalization
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Machine Learning · Cross-listed from cs.AI

Where Reliability Lives in Vision-Language Models: A Mechanistic Study of Attention, Hidden States, and Causal Circuits

A pervasive intuition holds that vision-language models (VLMs) are most trustworthy when their attention maps look sharp: concentrated attention on the queried region should imply a confident, calibrated answer. We test this Attention-Confidence Assumption directly. We instrument three open-weight VLM families (LLaVA-1.5, PaliGemma, Qwen2-VL; 3-7B parameters) with a unified mechanistic pipeline – the VLM Reliability Probe (VRP) – that compares attention structure, generation dynamics, and hidden-state geometry against a single correctness label. Three results emerge. (i) Attention structure is a near-zero predictor of correctness (R_pb(C_k,y)=0.001, 95% CI [-0.034,0.036]; R_pb(H_s,y)=-0.012, [-0.047,0.024] on a pooled n=3,090 split), even though attention remains causally necessary for feature extraction (top-30% patch masking drops accuracy by 8.2-11.3 pp, p<0.001). (ii) Reliability becomes legible later in the computation: a single hidden-state linear probe reaches AUROC>0.95 on POPE for two of three families, and self-consistency at K=10 is the strongest behavioral predictor we measure at 10x inference cost (R_pb=0.43). (iii) Causal neuron-level ablations expose a sharp architectural split with direct monitor-design implications: late-fusion LLaVA concentrates reliability in a fragile late bottleneck (-8.3 pp object-identification accuracy after top-5 probe-neuron ablation), whereas early-fusion PaliGemma and Qwen2-VL distribute it widely and absorb destruction of ~50% of their peak-layer hidden dimension with <=1 pp degradation. The takeaway is narrow but consequential: in 3-7B VLMs, reliability is read more reliably off hidden-state geometry, layer-wise margin formation, and sparse late-layer circuits than off attention-map sharpness.
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All authors Logan Mann, Ajit Saravanan, Ishan Dave, Shikhar Shiromani, Saadullah Ismail, Yi Xia, Emily Huang

Machine Learning · Cross-listed from eess.SP

Domain-Adaptive Arrhythmia Classification Using a Hybrid Transformer on Wearable Heart Signals

Cardiovascular disease remains the leading cause of death globally, underscoring the need for effective, accessible monitoring solutions, particularly through wearable devices that enable continuous, real-time tracking of heart rhythms in home settings. However, deploying deep learning models trained on clinical electrocardiogram (ECG) datasets to wearable devices remains challenging, as differences in recording equipment, signal quality, and patient populations introduce domain shifts that degrade model performance. We propose a hybrid transformer model that processes continuous ECG signals alongside seven heart rate variability (HRV) features, where the raw signal path captures beat-level morphological patterns and the HRV path encodes rhythm regularity statistics, allowing the model to jointly leverage complementary information from both representations. To enhance the model's ability to generalize across domains, we employ representation learning techniques, including Maximum Mean Discrepancy (MMD), a non-parametric kernel-based metric that quantifies the distance between feature distributions of different domains, to align feature distributions between source and target domains, addressing the challenge of domain shifts between public datasets and wearable device data. By leveraging five public ECG datasets for training, the model learns robust, generalized representations that mitigate domain-specific biases. When tested on wearable device data with an unseen domain, the model achieved an F1-macro 95% and balanced accuracy of 96.15%. These results demonstrate minimal performance degradation, with only a 2% drop in F1-macro compared to seen-domain evaluation, highlighting the model's generalization capabilities and its potential for reliable, real-time heart monitoring applications in home and ambulatory settings.
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Machine Learning

FairHealth: An Open-Source Python Library for Trustworthy Healthcare AI in Low-Resource Settings

We present FairHealth, an open-source Python library that provides a unified, modular framework for trustworthy machine learning in healthcare applications, with particular focus on low-resource and low-income country (LMIC) settings such as Bangladesh. FairHealth addresses four critical gaps in existing healthcare AI toolkits: (1) the absence of integrated fairness auditing for biosignals and clinical tabular data; (2) the lack of privacy-preserving federated learning tools compatible with standard ML workflows; (3) missing explainability tools tailored for low-bandwidth clinical decision support; and (4) no existing toolkit covering Global South healthcare datasets. Built from five peer-reviewed research contributions, FairHealth provides six modules covering federated learning with homomorphic encryption (fairhealth.federated), intersectional fairness metrics (fairhealth.fairness), hybrid fuzzy-SHAP explainability (fairhealth.explain), multilingual dengue triage (fairhealth.lowresource), equitable disaster aid allocation (fairhealth.equity), and public dataset loaders (fairhealth.datasets). All datasets used are publicly available without institutional data use agreements. FairHealth is installable via pip install fairhealth(PyPI: pypi.org/project/fairhealth/) and available at https://github.com/Farjana-Yesmin/fairhealth.
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Machine Learning

ReplaySCM: A Benchmark for Executable Causal Mechanism Induction from Interventions

Most causal benchmarks for language models score local answers or graph structure. We introduce ReplaySCM, a 1,300 item benchmark for executable causal mechanism induction from finite interventional evidence. Each item contains binary worlds generated by a latent fully observed acyclic Boolean structural causal model (SCM). A system must output a mechanism map in a restricted Boolean DSL; the submission is parsed, checked for legality and acyclicity, and replayed on training and held-out intervention worlds. Scoring uses replay behavior rather than formula strings, so syntactically different mechanisms receive credit when they behave correctly. ReplaySCM varies the structural information disclosed to the model through Ordered, Block-order, Hidden-order, and Hidden-roots settings, and includes Alternative-SCM tasks that supply a valid reference SCM and ask for a semantically distinct alternative that fits the training worlds, together with a separating intervention and witness. Frontier LLMs infer parts of the functional-parent structure, but held-out replay drops sharply when order or root structure is hidden. We also evaluate a matched support-audit ladder: Original, Extra Worlds, and Counterexample Audit (CEx), that raises mean local predecessor-pattern coverage from 0.8949 to 0.9815 to 1.0; under the audited searches, no discovered semantic alternative remains consistent with the training worlds. The Ordered/Hidden-order gap persists under this stronger evidence. ReplaySCM complements answer-level causal reasoning and graph-discovery benchmarks by evaluating executable replay generalization from finite interventional evidence, without claiming unique identification of the latent SCM.
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