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Friday 19 June

Machine Learning

Atomistic Language Models Understand and Generate Materials

Atomistic structure and natural language have long been modeled separately, with language models either calling atomistic models as tools or being fine-tuned on lossy textual encodings that discard atomistic information. We introduce Atomistic Language Models (ALMs) to pursue native multimodality, in which a single language backbone understands atomistic structures, generates materials from natural language, and optimizes crystal structures as instructed by text. By unifying a pretrained atomistic encoder, large language model, and denoising diffusion model through purely continuous projectors and staged training, ALMs achieve state-of-the-art results on crystal structure prediction and de novo generation. ALMs are enabled by a continuous bridge that maps language model embeddings directly into the steering space of atomistic diffusion, and are assisted by Text-to-Crystal Feynman-Kac (T2C-FK), a particle-based sampler that scores partial denoising trajectories to enforce stoichiometric targets at inference time. To evaluate the ability of ALMs to optimize and generate materials from natural-language prompts and 3D atom-coordinate inputs, we introduce ALM Bench, the first benchmark for text-conditioned crystal generation and optimization. Code, training data, and model weights will be released soon.
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All authors Sathya Edamadaka, Krithik Ramesh, Ju Li, Rafael Gómez-Bombarelli

Machine Learning

VLA-FAIL: Efficient Task Failure Detection for Finetuned Vision-Language-Action Models

Vision-language-action models (VLAs) achieve state-of-the-art performance on many robotic manipulation tasks, yet they can still behave unpredictably in out-of-distribution scenarios. Runtime failure detection is therefore essential for the safe real-world deployment of VLAs.However, existing task failure detectors require computationally expensive action sampling, are based on architectural assumptions that limit their applicability to VLAs, or need access to failure rollouts. We propose VLA-FAIL, a lightweight and broadly applicable failure detection framework for VLAs that combines two novel failure detectors with minimal overhead, without requiring failure data. The first, last-layer Mahalanobis distance (LLMD), detects out-of-distribution states by measuring token-wise deviations in last-layer features relative to the training data. The second, action chunk consistency (ACC), exploits the temporal overlap induced by receding-horizon control and detects failures when consecutive action chunks become inconsistent. To capture the trade-off between detection accuracy and detection latency, we introduce AUCPDT, a threshold-independent metric that jointly evaluates precision, recall, and detection time. Through extensive real-world and simulation experiments, we demonstrate that LLMD and ACC capture complementary failure modes whose combination enables reliable and early failure detection across diverse tasks, frequently outperforming significantly more expensive baseline methods. Project page: https://vla-fail.github.io/vla-fail-2026
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All authors Florian Seligmann, Emiliyan Gospodinov, Enes Ulas Dincer, Gerhard Neumann

Machine Learning

Unsupervised Disentanglement Without Compromises : How Functional Orthogonality Enforces Identifiability

This paper explores unsupervised disentangled representation learning from a functional perspective. We define latent concepts as factors that influence observations through locally orthogonal directions, formalized as an orthogonality constraint on the Jacobian of the generative mapping. We prove that this condition yields identifiability of general nonlinear generative models, without requiring statistical independence or causal assumptions, provided the latent domain admits all combinations of factor values. Experiments with orthogonality-regularized normalizing flows empirically confirm the theory, demonstrate reliable recovery of ground-truth factors, and shed light on the success of VAEs. These findings challenge the prevailing impossibility claims for unsupervised disentanglement and provide a principled alternative foundation.
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Machine Learning

Enhancing Creativity in 3D Generative Design via a TRIZ-Inspired Text-to-CAD Framework

Recent advances in large language models (LLMs) have demonstrated significant potential in supporting engineering design tasks, including computer-aided design (CAD) automation. However, most existing LLM-based 3D CAD generation approaches primarily focus on geometric precision and instruction-following performance, often overlooking the fundamental aspect of creative design exploration. This study presents a TRIZ-inspired text-to-CAD framework that leverages LLMs to generate high-quality, editable CAD models while systematically exploring creative design alternatives. The framework integrates the Theory of Inventive Problem Solving (TRIZ)-embedding deep human insights from extensive patent records-into LLM prompting strategies, enabling autonomous generation of innovative CAD variants that address technical contradictions. Through a comprehensive three-stage pipeline of design generation, enhancement, and optimization, the framework produces structurally diverse CAD models from well-crafted prompts. The present study implements and evaluates the first two stages, while positioning the design optimization stage as future work. A product design case study (chair) demonstrates that the TRIZ-inspired text-to-CAD framework generates multiple creative design alternatives by systematically applying TRIZ inventive principles such as segmentation, anti-weight, dynamics, and composite materials, achieving 4.0-14.7% mass reduction across all enhanced designs while maintaining structural integrity. The key findings suggest that integrating systematic innovation methodologies with LLM-based 3D CAD generation bridges the gap between precision-focused synthesis and creativity-focused exploration, advancing toward autonomous design systems where AI makes design decisions independently, supporting human decision-making in human-AI collaborative design for engineering applications.
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All authors Dongeon Lee, Leekyo Jeong, Soyoung Yoo, Sunwoong Yang, Namwoo Kang

Machine Learning · Cross-listed from cs.RO

NAC: Neural Action Codec for Vision-Language-Action Models

Vision-language-action (VLA) models rely on discrete action tokenizers to bridge continuous robot control and autoregressive sequence modeling, yet existing tokenizers often trade off between compression, latency, and downstream performance. We revisit this design through the lens of neural audio codecs - convolutional encoder-decoder architectures with residual vector quantization that serve as the standard front end for audio foundation models. Motivated by their success, we introduce the Neural Action Codec (NAC), which treats short robot action trajectories as multi-channel 1D signals and compresses them using a multi-scale RVQGAN architecture. With adaptations to the action representation, compression rate, and reconstruction objective, audio-codec-style models can autoencode actions with high fidelity without substantial architectural changes. NAC provides a compact, ordered token space via offset codebooks, enabling standard autoregressive policies to operate over short, structured sequences. Meanwhile, a Vocos-style decoder with an ISTFT head and adversarial discriminators recovers action trajectories. Across LIBERO-10, RoboMimic, and a suite of real-world manipulation tasks, NAC achieves high reconstruction fidelity and higher average success rates than binning, FAST, and prior VQ-based tokenizers at comparable or better compression rates. These results demonstrate that repurposed neural audio codecs offer a strong, practical backbone for learned action tokenization in modern VLAs.
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Machine Learning · Cross-listed from cs.CV

Graph-of-Differences: Anatomy-Structured Difference Alignment for Medical Image Re-Identification

Medical image re-identification (MedReID) enables longitudinal patient linkage but remains vulnerable to shortcut learning and often produces decisions that clinicians cannot audit against named anatomy. We propose Graph-of-Differences (GoD), which grounds identity comparisons in explicit anatomical structure. Each image is represented as an anatomy graph whose nodes correspond to named anatomical regions; given an image pair, soft node correspondence is established, and differences are computed over matched anatomy. A graph-level difference alignment objective ties these anatomy-matched differences to the global backbone difference, ensuring the retrieval signal is anchored in homologous structures rather than arbitrary spatial tokens. Explanations are defined over named graph nodes and quantitatively audited via node insertion/deletion tests, replacing unstable pixel heatmaps with verifiable structure-level evidence. On internal benchmarks, GoD improves Rank-1 by +7.1 pp on fundus and +3.1 pp on CXR over a strong frozen-backbone baseline, with further gains on zero-shot external transfers confirming that anatomy grounding improves both accuracy and generalization. Code is available at https://github.com/GenMI-Lab/GoD.git.
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All authors Nichula Wasalathilaka, Abhijit Das, Imran Razzak, Dwarikanath Mahapatra

Machine Learning

Predictive Repair Management Using a Multi-Head Attention Transformer and Online Learning

Accurate prediction of repair duration is an important challenge in product maintenance due to its implications for resource allocation, customer satisfaction, and operational performance. This study aims to develop a deep learning framework to help fleet repair shops accurately categorize repair time given product historical data. The study uses an automobile repair and maintenance dataset and creates an end-to-end predictive framework by employing a multi-head attention network designed for tabular data. The developed framework combines categorical information, transformed through embeddings and attention mechanisms, with numerical historical data to facilitate integration and learning from diverse data features. A weighted loss function is introduced to overcome class imbalance issues in large datasets. Moreover, an online learning strategy is used for continuous incremental model updates to maintain predictive accuracy in evolving operational environments. Our empirical findings demonstrate that the multi-head attention mechanism extracts meaningful interactions between vehicle identifiers and repair types compared to a feed-forward neural network and a random forest model. Also, combining historical maintenance data with an online learning strategy facilitates real-time adjustments to changing patterns and increases the model's predictive performance on new data. The model is tested on real-world repair data spanning 2013 to 2020 and achieves an accuracy of 78%, with attention weight analyses illustrating feature interactions.
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All authors Xinyao Zhang, Willie Cade, Karl R. Haapala, Arun Natarajan, Sara Behdad

Machine Learning

SOHET: Sequence Of Heterogeneous Events Transformer with Self-Supervised Pre-Training

Many machine learning applications rely on heterogeneous event streams to make predictions, either causally as events arrive or bidirectionally over complete sequences. We propose SOHET (Sequence Of Heterogeneous Events Transformer), a hierarchical architecture combining event-type-specific tabular encoders with temporal and type embeddings, processed by a causal or bidirectional transformer. We introduce three self-supervised pre-training objectives for the causal setting. On a proprietary large-scale real-world Booking.com fraud detection task with 17 event types, SOHET outperforms FlexTPP, NAPPT, and CIPPT by 5.8%. Pre-training yields an additional 2.6% gain and 2.4% faster convergence. On the EBES benchmark, bidirectional SOHET matches or exceeds the published best on 6 out of 8 tasks.
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Machine Learning

Urban Power Grid Topology and Hierarchy Identification from Open Data

Understanding the complex topology and hierarchy of urban power grid is crucial for energy prognosis, power flow management, and system resilience analysis. However, detailed grid information remains largely proprietary. This information, nevertheless, is crucial especially for analyzing the last-mile distribution networks connecting individual buildings. This paper addresses this challenge by developing an open-data-driven framework to identify urban power grid topology, from high-voltage transmission down to individual building connections. We integrate public infrastructure data (power-lines, substations, transformers, poles) to map the high and medium-voltage grid skeleton. We then leverage geospatial machine learning on OpenStreetMap building data to cluster loads of building energy demand. Upon the clustering, we develop the physical topology of the final distribution lines linking the clustered buildings and low-voltage distribution grids. Our derived grid topology incorporates physical and geographical constraints like voltage level and road networks, thus leading to reasonable topology and hierarchy of grid networks. We apply the developed framework to the districts of Alna in Oslo, Norway, and Waiheke Island in New Zealand, and we reconstruct the complete grid topology that connects all the buildings, power lines, and electricity infrastructure assets. With the developed framework, we provide a critical tool that facilitates power system analysis, e.g., power flow optimization, cascading failure simulation, and grid resilience against the penetration of distributed renewable generation. This work also opens the opportunity to build energy digital twins that fuse power assets and grid topology, geographic constraints, and fine-grained power demand profiles.
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All authors Shiliang Zhang, Sabita Maharjan, Alexey Vinel, Shui Yu

Machine Learning

A Reward-Petri-Net Interpretation of Temporal Behavior Trees

This paper introduces an interpretation of Temporal Behavior Trees (TBTs) as Reward-Petri-Nets (RPNs) for reinforcement learning (RL). Designing reward functions for complex, long-horizon robotic tasks is notoriously difficult, especially when tasks have hierarchical structure and temporal constraints. TBTs extend conventional behavior trees (BTs) used in robotic applications by incorporating temporal properties into their leaf nodes. This allows TBTs to represents not only the behavioral task structure defined by BT operators such as Sequence, Fallback, and Parallel, but also the task's temporal constraints. In this work, the constraints are specified in the leaf nodes using Linear Temporal Logic. In order to inform RL rewards using TBTs, we provide a translation from TBT into a Petri Net (PN) and show how rewards can be automatically assigned based on the TBT's structure, resulting in a RPN. In a series of increasingly challenging environments, we demonstrate how TBT-based rewards enable learning where vanilla RL fails, improve sample efficiency, and offer flexible, intuitive control over the learning progress. We showcase the learning impact by using different reward distribution schemes and TBT structures.
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Machine Learning · Cross-listed from cs.AI

Mind the Noise: Sensitivity of Transformer-based Interaction-Aware Trajectory Prediction Models to Noisy Data

Trajectory prediction allows autonomous vehicles to anticipate the future behavior of surrounding objects (or agents) and, accordingly, maximize the safety and efficiency of their driving. State-of-the-art Transformed-based interaction-aware trajectory prediction models, which rely on attention mechanisms to capture multi-agent interactions and maximize prediction accuracy, are commonly trained and evaluated on long-range high-quality datasets. These datasets are typically obtained by aggregating data from multiple vehicles or drones and removing any object detection or tracking noise offline. Yet, information about a surrounding object's state (its position, speed, heading) is far from being noiseless in real-world deployments. Object state estimation is affected by perception uncertainties and localization errors that can be particularly large for objects received via Vehicle-to-Everything (V2X) communications. In this paper, we analyze the impact of noisy object state information on the trajectory prediction accuracy of a state-of-the-art Transformer-based interaction-aware trajectory prediction model. Our study demonstrates that trajectory prediction accuracy can rapidly deteriorate as the noise intensity increases. Numerical results show that the prediction accuracy can reduce by a 1.3x factor under small noise levels and by as much as a 3.9x factor under the highest (yet realistic) noise conditions. These findings reveal the strong sensitivity of trajectory prediction models to noisy data, underscoring the need for more realistic training and evaluation datasets as well as noise mitigation strategies.
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All authors Shahab Salehi, Luca Lusvarghi, Miguel Sepulcre, Javier Gozalvez

Machine Learning

DataClaw0: Agentic Tailoring Multimodal Data from Raw Streams

Raw multimodal streams are abundant but noisy, redundant, and unaligned with any particular training objective. Turning them into supervision today means either brittle heuristics or repeatedly querying a proprietary vision-language model, a cost that recurs with every new sample. We ask whether this conversion can instead be learned once and reused, and formalise intent-conditioned Data Tailoring: given a raw stream and a high-level intent, a model must return schema-aligned, evidence-grounded training instances. Training DataClaw0 at 4B, 9B and 27B, we find that whether five heterogeneous domains should share one model depends on capacity. A jointly trained model is worse than per-domain experts at the two smaller scales and better at the largest, placing the crossover near 18B parameters. Matched-data comparisons, in which the joint model sees exactly the same data per domain as that domain's expert, attribute the reversal to cross-domain transfer rather than to data volume: it gains most where a domain is data-poor, and recovers 59% of in-domain performance on domains withheld from training entirely. Downstream post-training reproduces this ordering on GUI navigation, action video generation and spatio-temporal VQA, and the joint configuration is also the cheaper to deploy, serving one model instead of five. Github: https://github.com/vancyland/DataClaw0
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All authors Cong Wan, Zeyu Guo, Zijian Cai, Jiangyang Li, SongLin Dong, Lin Peng, Xiangyang Luo, Zhiheng Ma, Yihong Gong

Machine Learning · Cross-listed from cs.SD

Direct Raw Audio Signal Processing via Reservoir Computing: An Investigation into 'Feature-Free' Architectures

This paper evaluates Reservoir Computing (RC) as an autonomous, 'feature-free' framework for audio processing, designed to eliminate traditional, handcrafted feature extraction stages. We investigate whether the high-dimensional temporal dynamics inherent in a reservoir can function as a robust end-to-end processor for the direct classification of raw acoustic signals. By bypassing computationally intensive representations like MFCCs, this approach seeks to mitigate significant intellectual and pre-processing bottlenecks in traditional signal pipelines. Our study evaluates and compares shallow, sequential, and parallel deep reservoir architectures to determine their capacity for hierarchical feature representation. Experimental results demonstrate that the proposed parallel approach consistently outperforms shallow and sequential baselines while maintaining low model complexity. These findings highlight the potential of RC as an efficient and scalable alternative for time-domain audio processing, offering a promising pathway toward deployable, low-power acoustic systems with minimal preprocessing requirements.
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Machine Learning

Ramanujan Graph Rewiring with Non Negative Resistance Curvature

Graph Neural Networks (GNNs) have emerged as a powerful paradigm for learning on graph-structured data by iteratively propagating and aggregating information across edges. However, conventional message passing schemes often suffer from over-squashing, whereby exponentially large neighborhoods are compressed into fixed-dimensional embeddings, impeding effective long-range dependency learning. In this work, we introduce Ramanujan Propagation, a graph rewiring strategy that leverages Ramanujan graphs to alleviate topological bottlenecks in GNNs. We first establish that suitably chosen Ramanujan graphs guarantee non-negative resistance curvature, which mitigates over-squashing and facilitates efficient information flow. We then propose an algorithmic framework to construct a Ramanujan rewired graph that preserves the local connectivity of the original graph. Our experiments demonstrate that our method outperforms nine state-of-the-art rewiring techniques. These results establish Ramanujan graphs as a rigorous structural prior for scalable, topology-aware message passing in GNNs.
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Machine Learning

MedTS-TTT: Test-Time Training for Medical Time Series Classification

Medical time series (MedTS) signals such as electroencephalography (EEG) and electrocardiography (ECG) support many clinical applications. However, substantial subject-level heterogeneity often induces subject-level distribution shift, causing a fixed parameter set to generalize poorly to unseen individuals. Compared with domain adaptation methods that often depend on extra adaptation components or target-batch statistics, Test-Time Training (TTT) provides a more practical solution for sequential clinical data by enabling online adaptation from unlabeled test samples. However, many representative TTT methods require iterative inner-loop optimization, increasing test-time overhead. In this paper, we propose MedTS-TTT, a test-time training framework for medical time series modeling. MedTS-TTT is built upon Closed-Loop Self-Alignment Test-Time Training (CLSA-TTT) and a Gated Convolutional Backbone (GCB). CLSA-TTT constructs a token-level self-supervised target and performs a single-step fast-weight update for intra-layer closed-loop alignment, enabling rapid sample-wise adaptation without iterative inner-loop optimization. GCB combines CLSA-TTT-based fast adaptation and token-level fusion with a gated convolutional branch to balance local dynamic modeling and information-flow control. On 4 public datasets (2 EEG and 2 ECG) with subject-independent splits, MedTS-TTT achieves 11 top-1 rankings out of 12 evaluations across 9 baselines and 3 metrics. The code is publicly available at https://github.com/mingzhi-c/MedTS-TTT.
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Machine Learning · Cross-listed from cs.SD

Sea-Scan: High-Accuracy, ML-based Dark Vessel Detection and Localisation via Weakly Supervised DAS Monitoring

We present an ML-based vessel detection and localization system, trained with weak supervision from imperfect AIS labels, that achieves a 97.8% detection rate at 1.98% false-trigger rate, successfully identifies dark-vessel events from unlabeled data.
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All authors Tian Tian, Agastya Raj, Lara Flanagan, John Kennedy, Marco Ruffini

Machine Learning

Distinguishing indistinguishable attractors: Unsupervised anomaly detection with reservoir computers

Detecting when a nonlinear dynamical system departs from its normal regime is a recurring problem across the sciences, from cardiology to climate and energy systems. We show that a very simple Kolmogorov–Smirnov test on the output weights of a reservoir computer is highly sensitive to regime changes in nonlinear dynamical systems, including those invisible to both classical nonlinear measures and modern deep-learning detectors. The core idea of our algorithm is to treat the readout layer of a reservoir computer as a representation of the input dynamics. Since the input mapping and the reservoir itself are random and fixed, the trained output weights are the only object encoding the system at hand. We summarize this fingerprint by the empirical cumulative distribution function of the readout weights and compare it to a reference band built from the training data. This unsupervised, online detector distinguishes two visually indistinguishable butterfly-shaped attractors, resolves parameter drifts seven times smaller than the strongest deep-learning baseline, flags noise four orders of magnitude below the signal, and identifies ventricular flutter in a clinical ECG recording. More broadly, we aim to establish a perspective on reservoir computers in which the trained output weights are treated as a representation of the learned system in their own right, rather than merely as a means to forecasting.
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Machine Learning

Objective-Behavior Alignment: Diagnostics for MORL Policy Selection

Real-world decision-making often requires optimizing multiple competing objectives simultaneously. In reinforcement learning (RL), this is typically addressed by combining reward signals into a single scalar objective via a scalarization function, which can be fragile: small changes in the weights can induce drastically different policies. Multi-objective reinforcement learning (MORL) instead produces sets of policies that explicitly represent trade-offs between objectives. However, these policies are typically presented to the decision maker only through their value vectors, which can obscure substantial behavioral variation: policies that induce distinct trajectories may appear indistinguishable when evaluated solely by expected returns. We propose an exploratory diagnostic workflow that automatically highlights behavioral variation along the Pareto front that objective values alone do not reveal, providing both quantitative and visual tools to support policy inspection. We validate our approach on simple grid examples and scale it to continuous control benchmarks, demonstrating that it remains effective as problem complexity increases.
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All authors Antonio Mone, Zuzanna Osika, Florian Felten, Pradeep K. Murukannaiah, Mark Fuge, Frans A. Oliehoek, Luciano Cavalcante Siebert

Machine Learning

Task-Differentiated Atomic Skill Expansion and Routing for Continual Learning Across Highly Heterogeneous Tasks

Continual learning (CL) is commonly studied under the assumption that sequential tasks are semantically related or structurally similar. However, in highly heterogeneous settings, where tasks differ substantially in reasoning patterns and input-output formats, existing methods often suffer from catastrophic forgetting and inefficient capacity allocation. To address this challenge, we propose Task-differentiated Atomic Skill Expansion and Routing (TASER), a CL framework that jointly determines how many new atomic skills to introduce for each task and which skills to activate. The framework first uses atomic skill incremental learning to dynamically expand capacity based on task divergence and model uncertainty. It then applies orthogonality-enhanced skill detection to ensure these skills remain semantically distinct and independently reusable. Finally, a skill dynamic routing mechanism composes task-relevant skills through lightweight task-conditioned gating. We further introduce HeteroCLBench, a highly heterogeneous benchmark for CL, comprising 19 diverse tasks across 9 cognitive dimensions under a standardized sequential protocol. Experiments on HeteroCLBench show that TASER consistently outperforms strong baselines by improving plasticity and reducing catastrophic forgetting.
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All authors Jiacheng Wang, Xinjia He, Qi Ding, Yutao Yang, Jie Zhou, Liyang Yu, Liang Dou, Qin Chen

Machine Learning

NASDAQ: Normalized Observation Space Dynamics-Augmented Q-Learning

Augmenting model-free reinforcement learning (RL) with representations learned through observation dynamics prediction (observation-predictive RL) can improve sample efficiency and performance, with minor modifications and limited additional computation. However, this approach still struggles in challenging tasks with low-dimensional observations. In this paper, we identify a key factor behind this problem: unbalanced reconstruction losses across observation dimensions, where dimensions with larger value ranges dominate the loss. This encourages the agent to neglect dimensions with relatively small ranges, leading to degraded performance. To address this issue, we propose a novel normalization method tailored to online RL, which normalizes low-dimensional observations and balances the resulting losses and gradients. Beyond balancing reconstruction losses, observation normalization enables dynamics prediction to be performed in a normalized observation space, thereby providing a unified treatment of low- and high-dimensional inputs (e.g., physical states and images). Building on this idea, we further introduce Normalized Observation Space Dynamics-Augmented Q-learning (NASDAQ), a framework for observation-predictive RL applicable across diverse domains. NASDAQ learns state-action representations by coupling value learning with two auxiliary tasks: short-term value prediction and next normalized observation prediction. Extensive experiments demonstrate that NASDAQ achieves competitive or superior performance compared with state-of-the-art model-based and self-predictive RL methods, while requiring significantly less training wall-time.
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All authors Xinwei Liu, Junyuan Liang, Zicong Hong, Jianting Zhang, Wuhui Chen

Machine Learning

Topological Neural Dynamics: A Neuron-wise Framework for Sequence Modeling

Existing sequence models, including RNNs, LSTMs, continuous-time networks, and Transformers, share a common structural principle: layer-wise dynamics, where all neurons in the same layer co-evolve through a shared parameterized operator, leaving individual neurons no freedom to evolve independently. Yet in many complex dynamical systems, rich global behavior emerges precisely from locally evolving units interacting through structured connectivity. Inspired by this principle, we introduce Topological Neural Dynamics (TND), a sequence modeling framework that shifts computation from layer-wise to neuron-wise dynamics. TND represents a neural system as a directed neuron graph, an interaction operator, and a local dynamics function, where each neuron evolves independently and collective computation emerges from interactions through the explicit graph topology. We instantiate TND as a discrete-time graph-coupled dynamical system and evaluate it as a case study on a behavior cloning task in single-player Pong. Compared with Vanilla RNN, Sparse RNN, LSTM, Closed-form continuous-time neural network (CfC), and Transformer baselines, TND achieves the best catch rate and a mean of 17.47 consecutive catches per round, more than three times that of the strongest baseline. These results suggest that shifting from layer-wise to neuron-wise dynamics provides an effective inductive bias for sequence modeling.
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Machine Learning

Reconstructing Randomly Masked Spectra Helps DNNs Identify Discriminant Wavenumbers

Nondestructive detection methods, based on vibrational spectroscopy, are vitally important in a wide range of applications including industrial chemistry, pharmacy and national defense. Recently, deep learning has been introduced into vibrational spectroscopy showing great potential. Different from images, text, etc. that offer large labeled data sets, vibrational spectroscopic data is very limited, which requires novel concepts beyond transfer and meta learning. To tackle this, we propose a task-enhanced augmentation network (TeaNet). The key component of TeaNet is a reconstruction module that inputs randomly masked spectra and outputs reconstructed samples that are similar to the original ones, but include additional variations learned from the domain. These augmented samples are used to train the classification model. The reconstruction and prediction parts are trained simultaneously, end-to-end with back-propagation. Results on both synthetic and real-world datasets verified the superiority of the proposed method. In the most difficult synthetic scenarios TeaNet outperformed CNN by 17%. We visualized and analysed the neuron responses of TeaNet and CNN, and found that TeaNet's ability to identify discriminant wavenumbers was excellent compared to CNN. Our approach is general and can be easily adapted to other domains, offering a solution to more accurate and interpretable few-shot learning.
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All authors Yingying Wu, Jinchao Liu, Yan Wang, Stuart Gibson, Margarita Osadchy, Yongchun Fang

Machine Learning

Reward-free Pretraining for Reinforcement Learning via Occupancy Coverage Maximization

Sparse rewards pose a central challenge in reinforcement learning, since agents receive no informative signal until they reach their goal. Intrinsic-reward methods address this issue by optimizing non-stationary objectives such as novelty, prediction error, or skill diversity, thereby injecting a supervision signal into the problem. While effective, these methods often require that the extrinsic (sparse) reward can be evaluated – either online or during offline relabeling of the stored transitions. This limitation is particularly vexing for multi-task, meta-, and continual reinforcement learning, where agents' interactions with the environment are usually reward-free. In this work, we present a method to pre-train transferable exploration policies that rapidly adapt to sparse rewards at downstream task time. Our objective maximizes state-space covering for the occupancy measure, and can be framed in terms of entropy maximization. Its algorithmic implementation, ROVER, leverages recent advances on the operatorial formulation of RL to estimate occupancy with a learned resolvent world model, bypassing common hurdles associated with density and entropy estimation. ROVER further introduces a virtual "sink" state for unexplored regions, balancing coverage of known states with expansion into unseen ones and preventing cyclic expansion-collapse behavior during learning. In tabular and pixel-based sparse navigation tasks, ROVER produces more uniform aggregate coverage and stronger initializations for downstream tasks than standard reward-free baselines.
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All authors Marco Pratticò, Pietro Novelli, Massimiliano Pontil, Carlo Ciliberto

Machine Learning · Cross-listed from stat.ML

Subsampling for supervised learning in reproducing kernel Hilbert spaces

In the era of big data, subsampling became a common practice in statistical learning. By selecting a subgroup of individuals based on which the learner is trained, subsampling aims at reducing the computational cost and time of the estimation step, and ideally leads to a decrease of its energy consumption and carbon footprint. This work focuses on a nonparametric setting, in which the hypotheses set lies in a reproducing kernel Hilbert space, and the estimator is a minimizer of an empirical risk reweighted à la Horvitz-Thompson. By studying the asymptotic properties of this estimator, we reveal an optimal subsampling scheme (regarding the trace of the covariance operator) and show that it can be used via plug-in. A numerical study on synthetic and real-world datasets shows the practicability and the benefit of the proposed approach.
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Machine Learning

An Empirical Study of openPangu Quantization on Ascend NPUs

openPangu models are attractive targets for private and domestic large-language-model deployment, yet their robustness under aggressive post-training quantization on Ascend NPUs has not been systematically characterized. This paper conducts a controlled empirical study of openPangu 1B and 7B models on Huawei Ascend 910B1 NPUs. We evaluate representative weight-only and weight-activation post-training quantization methods, including RTN, GPTQ, AWQ, SmoothQuant, GPTAQ, BiLLM, and SliM-LLM, under a unified calibration and evaluation protocol. Across 18 evaluation tasks, we find that 8-bit weight-only quantization is effectively lossless for both models, while 4-bit quantization remains practical for the 7B model but is visibly more harmful for the 1B model on reasoning, math, and code tasks. Ultra-low precision remains challenging: most 2-bit and binary settings collapse to near-random behavior, and W4A4 SmoothQuant produces non-finite perplexity in our evaluation. These results provide an NPU-oriented accuracy map for selecting openPangu quantization settings and highlight the persistent difficulty of extreme low-bit compression.
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All authors Tong Shi, Jiacheng Wang, Hui Xie, Ying Li, Aishan Liu, Jinyang Guo, Xianglong Liu

Machine Learning

Intrinsic Flow Matching on Quantum Pure-State Manifolds with Phase-Aligned Transport

Quantum pure-state ensembles live on complex projective space, making flat Euclidean generative modeling geometrically mismatched. We introduce Intrinsic Flow Matching (IFM), a deterministic transport framework on $\mathbb{CP}^{d-1}$ that learns tangent velocity fields using Pancharatnam phase-aligned conditional paths. IFM replaces local score teachers and reverse-time stochastic sampling with manifold probability flow, while horizontal parameterization removes redundant ambient directions. We show that the IFM objective recovers the induced marginal transport field, represents deterministic projective ensemble flows, and yields endpoint and stability guarantees. Empirically, IFM often improves over ambient Euclidean flow matching across higher-qubit, multimodal, spin-coherent, physics-inspired, and amplitude-encoded MNIST image-vector benchmarks, with strongest gains on high-dimensional and coherence-sensitive tasks but not uniformly across every metric.
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All authors Jian Xu, Delu Zeng, John Paisley, Qibin Zhao

Machine Learning

Gradient-Free Warm-Start Library Recovery: an Amortized-Regret Separation

Continual learning that is gradient-free, local, online, and append-only is attractive for edge and streaming deployment, but its value is usually argued informally. We give a provable account on recurring-regime streams. Given segmentation, a warm-start library learner attains amortized recovery cost $O\!\big(KD/\varepsilon^2+(R-K)\logK/\Delta^2\big)$ versus a memoryless re-estimator's $\Theta(RD/\varepsilon^2)$, an advantage $(R-K)\,\Theta(D/\varepsilon^2)$ growing with dimension $D$ and recurrence density. The mechanism is a decoupling: recognizing which of $K$ seen regimes is active costs $O(\log K/\Delta^2)$, independent of $D$, whereas estimating a regime costs $\Theta(D/\varepsilon^2)$. We prove this is tight: matching lower bounds give recognition $\Theta(\log K/\Delta^2)$ and a memoryless-class bound $\Omega(RD/\varepsilon^2)$, so each term is individually minimax-tight (the joint statement is conditional). The separation is born-immune (a memoryless learner's advantage is identically zero) and paradigm-level: it matches, and does not beat, a fair spawn-capable Bayesian baseline; the contribution is attaining this cost structure without end-to-end backprop and with zero forgetting by construction. A count-calibrated variant ties the baseline's leading constant up to a bounded, never-negative per-recurrence overshoot, hyperparameter-free and with no per-step transcendentals. We bound the scope: recognizable regimes are capped by simplex packing (walls $e^{\Theta(D)}$); autonomous segmentation is impossible at the packing wall (no detector escapes the false-alarm/delay frontier as regimes overlap); the advantage vanishes under overlap. The dimension-dependent separation is corroborated on synthetic streams and real $k$-mer genome distributions (memoryless cost $\propto D^{1.04}$, recognition $D$-independent); the one real sequential stream sits in the $D{=}1$ near-null corner.
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Machine Learning

Does RoPE Prevent or Degrade Retrieval Heads? A Mechanistic Analysis Across Model Families

Retrieval heads, attention heads that copy information from earlier context to the current position, have been proposed as the mechanistic substrate for long-context recall. Rotary position embeddings (RoPE) rotate queries and keys by frequencies decaying with a base hyperparameter theta, and a natural hypothesis is that this rotation either prevents retrieval heads from forming or degrades their function. We test both across four open-weight 7-8B models spanning multi-head and grouped-query attention and a 100x range of theta, using paired-seed needle-in-a-haystack tests, layer-clustered permutation, and causal head-masking. (i) Retrieval heads are causally necessary: masking the 87 detected heads in OLMo-2 collapses recall from 1.00 to 0.00, while masking matched random heads has no effect; this replicates in Qwen. (ii) Higher theta does not reduce retrieval-head count (LLaMA-3.1 at theta=500K has 47 heads vs LLaMA-2 at theta=10K with 42), refuting the prevention hypothesis. (iii) The norm-utility relation is family-specific and significant in opposite directions (Qwen d=-0.49, OLMo d=+0.50, both significant; LLaMA null); since OLMo and LLaMA-3.1 share theta=500K yet differ, the effect is not theta-driven. (iv) Building on Chiang and Yogatama (2025), a controlled patch shows that zeroing the lowest-frequency RoPE dimensions of retrieval heads degrades recall dose-dependently (1.00 to 0.18 when 32 of 128 dimensions are zeroed, vs 0.98 for random dimensions); the effect is head-specific and task-specific. The causal variable is RoPE frequency, not norm-utility. The direction holds in all five models patched (OLMo-2, Qwen2.5-7B/14B, Gemma-2, Mistral) across four lineages and two scales. We do not claim cross-model magnitude. Code and a paired-seed harness are released.
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Machine Learning · Cross-listed from cs.DC

Recency/Frequency Adaptive KV Caching for Large Language Model Serving

Key-value (KV) caching is a powerful technique for accelerating large language model inference and generation. Inference workloads are large and diverse, which makes them difficult to cache effectively. Existing cache management strategies adopt the least-recently-used policy for evicting cache blocks. However, LRU leads to multiple unrelated workloads flushing each other's caches. To address this, we integrate adaptive caching that dynamically allocates cache space between recently and frequently occurring KV blocks. Evaluations show that it improves the KV cache hit rate by up to 10.8% and reduces time to first token by up to 12.6% over naive vLLM on synthetic document question answering workloads, and 2.1% and 2.0% respectively on real-world conversation workloads. The method generalizes well to batch inference and demonstrates clear interpretability while effectively accommodating diverse workloads.
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All authors Yang Shen, Meghana Madhyastha, Robert Underwood, Bogdan Nicolae, Randal Burns

Machine Learning

Comparative Evaluation of Machine Learning and Deep Learning Models for Wound-Rotor Synchronous Motor Performance Prediction

Wound rotor synchronous motors have emerged as a strong alternative that eliminates dependence on REEs. However, WRSM design requires the simultaneous optimization of numerous geometric and electromagnetic parameters, and the high computational cost of conventional finite element analysis severely limits the rapid exploration of the large parameter space. Although there are machine-learning-based surrogate modeling studies in the literature, they generally compare only a limited number of models, exclude deep learning architectures, and do not provide a comprehensive benchmark specific to WRSM. In this study, the performance of a total of eight machine learning and deep learning models from four different algorithmic families was systematically compared for the prediction of WRSM torque and motor efficiency. On a dataset of 3351 samples generated using Latin Hypercube Sampling in the Motor-CAD simulation environment, each model was trained with 10 different random seed values and tuned via Optuna hyperparameter optimization. Different from the existing literature, this study jointly offers a broad model spectrum including recent deep learning architectures such as FT Transformer, a multi-seed reproducibility protocol, and a Pareto analysis of the computational cost-accuracy trade-off. The results revealed that neural-network-based models systematically outperform tree-based models. The FT-Transformer model achieved the highest single-model accuracy with R^2 = 0.9928, producing predictions in 0.33 milliseconds and thus obtaining several orders of magnitude speedup compared to FEA. Model performances were evaluated in a multidimensional manner using R^2, MAE, RMSE, and MAPE metrics.
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