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01.
arXiv (quant-ph) 2026-06-15

Improved delta-kick cooling with multiple nonideal kicks

作者:
Harshil Neeraj↗David C. Spierings↗Joseph McGowan IV↗Nicholas Mantella↗Aephraim M. Steinberg↗

arXiv:2505.08413v2 Announce Type: replace Abstract: Delta-kick cooling is a technique employed to achieve low kinetic temperatures by decreasing momentum width at the cost of increased position width. In an ideal implementation, this method uses a harmonic potential to deliver a single near-instantaneous momentum kick. In practice, potentials that are approximately harmonic near their center are commonly used. As a result, the breakdown of the harmonic approximation far from the center limits the cooling performance. Inspired by aberration cancellation in optics, we propose to use compound matter-wave lens systems for $\delta-$kick cooling with Gaussian potentials. By strategically combining attractive and repulsive kicks, we show that it is possible to mimic the effect of a harmonic potential. For a test case with reasonable experimental parameters, our method suggests a reduction in kinetic temperature by a factor of $2.5$ using a 2-pulse sequence and by a factor of $3.2$ using a 3-pulse sequence.

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02.
arXiv (CS.CL) 2026-06-18

Graph-ESBMC-PLC: Formal Verification of Graphical PLCopen XML Ladder Diagram Programs Using SMT-Based Model Checking

作者:
Pierre Dantas↗Lucas Cordeiro↗Waldir Junior↗

PLCopen XML defines two encoding formats for IEC 61131-3 Ladder Diagram programs: a textual encoding using elements, and a graphical encoding that represents rung logic as a directed graph of localId/refLocalId connections. ESBMC-PLC supported the textual format but parsed graphical exports from CONTROLLINO, Beremiz, and OpenPLC Editor into an empty GOTO intermediate representation, causing vacuous verification success. This paper presents Graph-ESBMC-PLC, which closes this gap with a DFS-based graphical LD resolver. The resolver traverses the connection graph from leftPowerRail to each coil, extracts rung paths as Boolean contact conjunctions, and applies a three-tier I/O inference scheme. Ordering coils by rightPowerRail connectionPointIn sequence ensures SET coils process before RESET coils, matching IEC scan-cycle semantics. The graphical-to-IR conversion leaves the ESBMC backend unchanged. Validation on 3 graphical LD programs from CONTROLLINO/OpenPLC Editor shows all produce full GOTO IR with nondeterministic inputs and rung logic, versus the empty IR previously. All 3 verify SAFE at k=2 under 70ms. The 11 textual LD benchmarks are fully preserved, with no regression. Two Beremiz examples with no LD content or unsupported timer semantics are reported as discovered limitations. Artifact at Zenodo (DantasCordeiro2026graphical, doi:10.5281/zenodo.20699856).

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03.
arXiv (CS.AI) 2026-06-15

Hierarchical ODE: Learning Continuous-Time Physical Prototypes for Early Link Failure Detection

作者:
Jiaen Lv↗Leran Qi↗Shaowei Wang↗

arXiv:2606.14284v1 Announce Type: cross Abstract: Time series prototype learning is fundamentally challenged by observational ambiguity. Discrete architectures fail to resolve this, as they lack the capacity to decouple stochastic noise from continuous dynamics. Furthermore, rigid closed-set assumptions fail to capture unseen diversity. To address these limitations, we propose a hierarchical ordinary differential equation clustering network, which utilizes neural ordinary differential equation to model latent state evolution as a continuous integral curve. This formulation enforces temporal continuity to effectively disentangle smooth feature trends from stochastic noise, while our adaptive hierarchical mechanism autonomously determines the appropriate number of prototypes without rigid prior constraints. Validated on the early link failure detection task with irregularly sampled time series, the proposed method effectively extracts underlying physical prototypes, thereby enabling robust failure detection. Our code is available at https://github.com/NJ-LNN/Hierarchical-ODE.

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04.
arXiv (quant-ph) 2026-06-16

Suppressing Intrinsic Spin-Phonon Errors in Trapped-Ion Quantum Simulation

作者:
Dylan Sheils↗James Wang↗Or Katz↗

arXiv:2606.15518v1 Announce Type: new Abstract: Trapped-ion quantum simulators realize programmable spin models through phonon-mediated interactions. For Hamiltonians with noncommuting terms, however, the same phonon bus generates intrinsic spin-phonon errors that strongly distort the target dynamics. Because these errors are governed by the full time history of the spin-dependent phonon motion, they survive standard loop-closing control and limit simulation accuracy. Using a sequence of frame transformations, we isolate the residual error dynamics and show that this intrinsic error can be strongly suppressed while preserving programmable Ising couplings. Full spin-boson simulations of multi-ion chains demonstrate orders-of-magnitude lower error than both constant-drive and conventional loop-closing protocols. These results remove a central precision barrier in trapped-ion analog quantum simulation and enable accurate programmable simulation of noncommuting many-body Hamiltonians and dynamical protocols.

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05.
arXiv (CS.AI) 2026-06-17

FinAcumen: Financial Multimodal Reasoning via Self-Evolving Experience Memory Harness

作者:
Pianran Guo↗Pengcheng Zhou↗Yucheng Jian↗Shuhua Chen↗

arXiv:2606.17642v1 Announce Type: new Abstract: Financial multimodal reasoning requires agents to coordinate numerical computation, retrieval, visual interpretation, and temporal grounding across heterogeneous evidence sources. Existing tool-augmented agents improve execution fidelity, yet remain largely stateless across episodes, repeatedly rediscovering reasoning strategies and failure patterns. In high-stakes financial settings, this leads to unreliable tool routing, noisy retrieval, and hallucination-prone reasoning. We present FinAcumen, a financial reasoning agent framework centered on selective experience memory for tool-augmented multimodal reasoning. FinAcumen accumulates financially grounded reasoning experience from prior trajectories, distilling successful strategies and failure-derived cautionary rules into a persistent memory bank. During inference, retrieved experiences condition reasoning only when semantic relevance exceeds a calibrated threshold, while irrelevant memory is explicitly suppressed through a fallback mechanism. A deterministic financial tool environment further grounds numerical computation, retrieval, visual decoding, and answer verification.Across four financial multimodal reasoning benchmarks, FinAcumen consistently improves a frozen 8B vision-language model over finance-specialized models and approaches leading proprietary general-purpose models. Further analysis shows that selective experience activation improves reasoning reliability under retrieval uncertainty. Our code is anonymously available at https://anonymous.4open.science/r/FinAcumen

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06.
arXiv (CS.AI) 2026-06-12

WOMBET: World Model-Based Experience Transfer for Robust and Sample-efficient Reinforcement Learning

作者:
Mintae Kim↗Koushil Sreenath↗

arXiv:2604.08958v3 Announce Type: replace-cross Abstract: Reinforcement learning (RL) in robotics is often limited by the cost and risk of data collection, motivating experience transfer from a source task to a target task. Offline-to-online RL leverages prior data but typically assumes a given fixed dataset and does not address how to generate reliable data for transfer. We propose World Model-Based Experience Transfer (WOMBET), a framework that jointly generates and utilizes prior data. WOMBET learns a world model in the source task and generates offline data via uncertainty-penalized planning, followed by filtering trajectories with high return and low epistemic uncertainty. It then performs online fine-tuning in the target task using adaptive sampling between offline and online data, enabling a stable transition from prior-driven initialization to task-specific adaptation. We show that the uncertainty-penalized objective provides a lower bound on the true return and derive a finite-sample error decomposition capturing distribution mismatch and approximation error. Empirically, WOMBET improves sample efficiency and final performance over strong baselines on continuous control benchmarks, demonstrating the benefit of jointly optimizing data generation and transfer.

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07.
arXiv (CS.LG) 2026-06-16

A Biased Nonnegative Block Term Tensor Decomposition Model for Dynamic QoS Prediction

作者:
Wenjing Liu↗Yujia Lei↗Qu Wang↗

arXiv:2605.04813v2 Announce Type: replace Abstract: With the rapid development of cloud computing and Web services, Quality of Service (QoS) has become a key criterion for service selection and recommendation. Tensor latent feature analysis provides an effective way to model multidimensional QoS data, and most existing QoS prediction methods are mainly based on Canonical Polyadic (CP) decomposition or Tucker decomposition. However, constrained by their inherent structural properties, these methods cannot accurately capture the complex and dynamic dependencies in user-service interactions, which limits their prediction performance. To address this issue, this paper proposes a dynamic QoS prediction framework based on the Biased Nonnegative Block Term Tensor Decomposition Model, termed BNBT. Specifically, the proposed framework is developed from three aspects: (1) block term tensor decomposition is employed to enhance the representation capability of latent feature learning; (2) linear bias terms are incorporated to further improve prediction accuracy; and (3) a tensor-oriented single-element-dependent nonnegative multiplicative update algorithm, called SLF-NMUT, is designed for efficient parameter estimation. Extensive experiments on real-world QoS datasets demonstrate that the proposed BNBT framework consistently outperforms several state-of-the-art QoS prediction methods in terms of prediction accuracy.

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08.
arXiv (CS.AI) 2026-06-11

MLaGA: Multimodal Large Language and Graph Assistant

作者:
Dongzhe Fan↗Yi Fang↗Jiajin Liu↗Djellel Difallah↗Qiaoyu Tan↗

arXiv:2506.02568v2 Announce Type: replace Abstract: Large Language Models (LLMs) have demonstrated substantial efficacy in advancing graph-structured data analysis. Prevailing LLM-based graph methods excel in adapting LLMs to text-rich graphs, wherein node attributes are text descriptions. However, their applications to multimodal graphs–where nodes are associated with diverse attribute types, such as texts and images–remain underexplored, despite their ubiquity in real-world scenarios. To bridge the gap, we introduce the Multimodal Large Language and Graph Assistant (MLaGA), an innovative model that adeptly extends LLM capabilities to facilitate reasoning over complex graph structures and multimodal attributes. We first design a structure-aware multimodal encoder to align textual and visual attributes within a unified space through a joint graph pre-training objective. Subsequently, we implement a multimodal instruction-tuning approach to seamlessly integrate multimodal features and graph structures into the LLM through lightweight projectors. Extensive experiments across multiple datasets demonstrate the effectiveness of MLaGA compared to leading baseline methods, achieving superior performance in diverse graph learning tasks under both supervised and transfer learning scenarios.

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09.
arXiv (CS.CV) 2026-06-11

Towards Conditional Feature Alignment for Cross-Domain Counting

作者:
Zhuonan Liang↗Dongnan Liu↗Jianan Fan↗Yaxuan Song↗Qiang Qu↗Runnan Chen↗Yu Yao↗Peng Fu↗Weidong Cai↗

Object counting models often degrade under cross-domain deployment because density composition varies across domains and is itself task-relevant. Standard feature alignment methods tend to suppress such variation by encouraging global domain invariance, which can be harmful when source and target domains contain different proportions of background, sparse foreground, and dense foreground. We propose Conditional Feature Alignment (CFA), a cross-domain counting framework that aligns representations within label-induced conditions rather than across full marginal feature distributions. Given density annotations or pseudo-density predictions, CFA constructs foreground/background or density-level conditions and aligns only features belonging to matching conditions. We formalise this idea through a conditional divergence perspective, showing that conditional alignment removes within-condition discrepancy while preserving condition-marginal density shift. For unsupervised domain adaptation, CFA estimates source conditions from annotations and target conditions from detached pseudo-density maps, then performs condition-wise adversarial alignment with full-image consistency regularisation. For source-domain generalisation, we instantiate the same principle with MPCount by enforcing condition-wise memory-consistency between generated source-domain views. Experiments on crowd and cell counting benchmarks show competitive or improved performance across diverse UDA and DG settings. For example, on JHU-CROWD++ FH$\rightarrow$SN, CFA-DG reduces MAE/RMSE from MPCount's 216.3/421.4 to 90.5/169.9, indicating that condition-wise alignment is especially effective under large weather- and density-induced shifts. These results suggest that condition-wise alignment is a promising design principle for domain-adaptive counting.

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10.
arXiv (CS.AI) 2026-06-18

DN-Hypo-Pipeline: An AI-Driven Workflow for Hypothesis Generation via Large Language Models and Scientific Explanations

作者:
Lei Lin↗Ronghao Wang↗Chunbao Zhou↗Jue Wang↗Yangang Wang↗

arXiv:2606.08532v2 Announce Type: replace Abstract: A scientific hypothesis is the first step in research and undergoes experimental validation, yet it also reflects a deep understanding of and reasoning about scientific phenomena. We introduce DN-Hypo-Pipeline, an AI-powered workflow based on large language models, designed to support structured scientific thinking and hypothesis generation by leveraging scientific explanations as prior knowledge. This pipeline assists researchers in deriving novel hypotheses from existing literature. Given the explanandum (i.e., the conclusion) of a research paper, it identifies underlying laws, theories, and principles, and reconstructs a new, yet-to-be-verified explanation for the observed phenomenon. We evaluated DN-Hypo-Pipeline in the field of data science modeling using three highly cited papers. Statistical inference, supported by both LLM-as-judge assessment and human expert evaluation, demonstrates that our pipeline is more effective than direct generation methods. Additionally, we validated the two highest-scoring generated hypotheses by developing corresponding novel algorithms, which outperformed the baseline models presented in the original papers. Beyond application in data science, DN-Hypo-Pipeline provides a theoretical framework that not only encompasses theory-guided data science modeling methods but also reveals a more fundamental structure of the modeling process. Moreover, this approach is essentially a generalization of theory-guided modeling, offering potential for extension to other domains and across a broader range of scientific disciplines.

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11.
arXiv (CS.AI) 2026-06-16

Exploiting Search in Symbolic Numeric Planning with Patterns

作者:
Matteo Cardellini↗Enrico Giunchiglia↗

arXiv:2606.16329v1 Announce Type: new Abstract: In this paper, we present a procedure for numeric planning based on Symbolic Pattern Planning (SPP). Given a numeric planning problem $\Pi$, a pattern $\prec$ is a sequence of actions used to define a formula encoding the subsequences of $\prec$ executable from a starting state $S$. Cardellini, Giunchiglia, and Maratea (2024a) follow the Planning as Satisfiability approach by defining, at each step $n \ge 0$, a formula $\Pi^\prec_n$ in which $(i)$ the pattern $\prec$ is computed only for $n=0$ in the initial state $I$ of $\Pi$, and then exploited at each step $n$, $(ii)$ the starting state $S$ is set to $I$, and $(iii)$ the set $G$ of goals is required to hold in the last state that can be reached by one of the subsequences of $\prec$ concatenated $n$ times. The procedure begins with $n=0$, terminates as soon as $\Pi^\prec_n$ is satisfiable, and otherwise proceeds by incrementing $n$. In this paper, possibly at each step, $(i)$ we symbolically search for an intermediate state $P$ reachable from $I$, closer to a goal state, $(ii)$ dynamically recompute the pattern $\prec_h$ – to be used in the next step – in $P$, $(iii)$ refine the pattern $\prec_g$ used to reach $P$, and $(iv)$ start the new search from the state $S$ which can be either the initial state $I$ or the last computed intermediate state $P$, exploiting the computed patterns $\prec_g$ and $\prec_h$ to define the pattern $\prec$ to be used in the search. In particular, at each step, we define a formula $\Pi^{\prec}_{S,P}$ encoding the existence of a state $P'$ closer than $P$ to a goal state, with $P'$ reachable from the starting state $S$ when using the pattern $\prec$. We present different techniques for producing such formulas, each corresponding to a different strategy for exploring the search space. We prove their correctness and completeness, the latter under certain conditions.

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12.
arXiv (quant-ph) 2026-06-12

The Pound-Drever-Hall Method for Superconducting-Qubit Readout

作者:
Ibukunoluwa Adisa↗Won Chan Lee↗Kevin C. Cox↗Alicia J. Koll\'ar↗

arXiv:2512.03138v3 Announce Type: replace Abstract: Scaling quantum computers to large sizes requires the implementation of many parallel qubit readouts. Here we present an ultrastable superconducting-qubit readout method using the multi-tone self-phase-referenced Pound-Drever-Hall (PDH) technique, originally developed for use with optical cavities. In this work, we benchmark PDH readout of a single transmon qubit, using room-temperature heterodyne detection of all tones to reconstruct the PDH signal. We demonstrate that PDH qubit readout is insensitive to microwave phase drift, displaying $0.73^\circ$ phase stability over 2 hours, and capable of single-shot readout in the presence of phase errors exceeding the phase shift induced by the qubit state. We show that the PDH sideband tones do not cause unwanted measurement-induced state transitions for a transmon qubit, leading to a potential signal enhancement of at least $14$~dB.

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14.
arXiv (CS.LG) 2026-06-16

On the Role of Computation in Reinforcement Learning

作者:
Raj Ghugare↗Micha{\l} Bortkiewicz↗Alicja Ziarko↗Benjamin Eysenbach↗

arXiv:2602.05999v3 Announce Type: replace Abstract: How does the amount of compute available to a reinforcement learning (RL) policy affect its learning? Can policies using a fixed amount of parameters, still benefit from additional compute? The standard RL framework does not provide a language to answer these questions formally. Empirically, deep RL policies are often parameterized as neural networks with static architectures, conflating the amount of compute and the number of parameters. In this paper, we formalize compute bounded policies and prove that policies which use more compute can solve problems and generalize to longer-horizon tasks that are outside the scope of policies with less compute. Building on prior work in algorithmic learning and model-free planning, we propose a minimal architecture that can use a variable amount of compute. Our experiments complement our theory. On a set 31 different tasks spanning online and offline RL, we show that $(1)$ this architecture achieves stronger performance simply by using more compute, and $(2)$ stronger generalization on longer-horizon test tasks compared to standard feedforward networks or deep residual network using up to 5 times more parameters.

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15.
arXiv (CS.AI) 2026-06-17

OmniRetarget: Interaction-Preserving Data Generation for Humanoid Whole-Body Loco-Manipulation and Scene Interaction

作者:
Lujie Yang↗Xiaoyu Huang↗Zhen Wu↗Angjoo Kanazawa↗Pieter Abbeel↗Carmelo Sferrazza↗C. Karen Liu↗Rocky Duan↗Guanya Shi↗

arXiv:2509.26633v3 Announce Type: replace-cross Abstract: A dominant paradigm for teaching humanoid robots complex skills is to retarget human motions as kinematic references to train reinforcement learning (RL) policies. However, existing retargeting pipelines often struggle with the significant embodiment gap between humans and robots, producing physically implausible artifacts like foot-skating and penetration. More importantly, common retargeting methods neglect the rich human-object and human-environment interactions essential for expressive locomotion and loco-manipulation. To address this, we introduce OmniRetarget, an interaction-preserving data generation engine based on an interaction mesh that explicitly models and preserves the crucial spatial and contact relationships between an agent, the terrain, and manipulated objects. By minimizing the Laplacian deformation between the human and robot meshes while enforcing kinematic constraints, OmniRetarget generates kinematically feasible trajectories. Moreover, preserving task-relevant interactions enables efficient data augmentation, from a single demonstration to different robot embodiments, terrains, and object configurations. We comprehensively evaluate OmniRetarget by retargeting motions from OMOMO, LAFAN1, and our in-house MoCap datasets, generating over 8-hour trajectories that achieve better kinematic constraint satisfaction and contact preservation than widely used baselines. Such high-quality data enables proprioceptive RL policies to successfully execute long-horizon (up to 30 seconds) parkour and loco-manipulation skills on a Unitree G1 humanoid, trained with only 5 reward terms and simple domain randomization shared by all tasks, without any learning curriculum.

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16.
arXiv (CS.CV) 2026-06-17

Theoretical Grounding of Out-Of-Distribution Detection With Reinforcement Learning Optimizer

作者:
Salimeh Sekeh↗Xin Zhang↗

Out-of-distribution (OOD) detection in dynamic open-world environments requires a model to continually adapt to evolving data distributions while generalizing to covariate-shifted inputs and rejecting semantic-shifted OOD examples. Most existing OOD detection methods optimize only the current-step objective and do not explicitly account for how post-deployment environment changes affect future OOD behavior. In this paper, we establish a theoretical grounding for dynamic OOD detection using a reinforcement learning (RL)-guided optimizer that explicitly favors updates that reduce the semantic OOD false positive rate over time. We develop a novel augmented optimizer that uses an RL-guided correction term on top of standard gradient descent (GD) and show its improvement over both future-domain generalization and semantic-OOD rejection. We analyze temporal error decomposition in terms of model-change and environment-change generalization errors and develop a new theoretical framework for comparing the generalization errors under both GD and RL-guided optimizers.

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17.
arXiv (CS.AI) 2026-06-17

Comprehensive pKa Data Augmentation from Limited Real Data through an Engineered Models-Quantum Framework

作者:
Wang Rui↗Liu Dinghao↗

arXiv:2606.17077v1 Announce Type: cross Abstract: Proton dissociation constants (pKa) are critical for functional molecule discovery and molecular modeling. Building on iBonD, the largest experimental pKa database established, we and other researchers have developed several methods including machine-learning-based empirical prediction and high-accuracy energy calculations. Despite this foundation, the rapid augmentation of high-quality pKa data remains fundamentally constrained. As part of this work, we performed large-scale regression-based pKa prediction on unlabeled molecular datasets using a collection of extensively optimized machine-learning models. The results indicate that, since the feature distributions of unlabeled molecular datasets, the pKa data distribution approximates normality, with extreme scarcity of tail-region samples. Although such augmentation is highly valuable for improving overall data availability and predictive modeling, it remains insufficient for efficiently discovering molecules with broad-spectrum pKa properties. To address this, we explore the targeted generation of molecules with sparse pKa properties from the vast chemical space. Given that traditional continuous latent space VAE-RNN methods for molecular generation suffer from insufficient stability and fail to demonstrate clear advantages in complementing sparse data, we design and implement a quantum-assisted sparse-pKa molecular generation. Feasibility is validated on a simulated quantum annealer, and superior extreme-value sampling is further achieved on physical coherent Ising machines (CIMs). (to be continued)

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18.
arXiv (CS.CL) 2026-06-11

AI Coding Agents Can Reproduce Social Science Findings

作者:
Meysam Alizadeh↗Mohsen Mosleh↗Fabrizio Gilardi↗Atoosa Kasirzadeh↗Joshua Tucker↗

Recent anecdotal evidence suggests that AI coding agents can reproduce published findings when provided with original data and code; yet systematic evaluation across social sciences remains limited. Existing evaluation benchmarks are insufficient, either small or conflate agent performance with problems in the reproduction materials themselves, such as code that fails to execute correctly. Here we introduce SocSci-Repro-Bench, a benchmark of 221 tasks spanning four disciplines and 13 substantive domains, constructed from studies whose results are either fully reproducible with available materials or demonstrably non-reproducible due to missing data, allowing us to isolate agents' reproduction capacity. Evaluating two frontier coding agents, Claude Code and Codex, we find that both can reproduce a large share of social science findings, with Claude Code substantially outperforming Codex. These reproduction rates considerably exceed those previously reported for general-purpose LLM-based agents on comparable reproducibility benchmarks. Both agents also perform strongly on a reasoning task requiring identification of underlying research questions, and additional analyses suggest that results are not primarily driven by memorization. Providing the original paper PDF alongside replication materials modestly improves performance but introduces bias on tasks where reproduction is impossible. We also show that agents can be nudged toward confirmatory specification search through subtle prompt framing. Together, these findings suggest that at least some frontier coding agents can serve as reliable executors of computational workflows while underscoring the need for careful benchmarking and prompt design as AI systems assume larger roles in scientific production.

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19.
arXiv (CS.LG) 2026-06-12

Graphical Causal Reasoning for Root Cause Analysis in Cloud Networks

作者:
Fabien Chraim↗Dominik Janzing↗John Evans↗

arXiv:2606.13532v1 Announce Type: cross Abstract: Cloud-computing relies on large-scale networks which are inherently complex systems. In this paper, we present a novel approach to root cause analysis (RCA) of cloud network incidents, leveraging graph-based causal discovery techniques. Our method addresses the limitations of rule-based automation by introducing a spatiotemporal grouping strategy and an automation ontology to reduce the dimensionality of the problem. We construct a causal graph from binary time series data using bivariate Granger causality and conditional independence tests. For inference, we introduce a probabilistic method that assigns edge-specific conditional probabilities as a function of time lag, allowing for interpretable, time-aware root cause scoring via causal graph traversal. We evaluated the system using a labeled dataset of 35 production incidents from a major cloud provider. The model successfully recalled the correct root cause in 85.7% of incidents and produced an exact match in 74.3%. In production, the deployed system has been used in over 800 real-world incidents, with positive qualitative feedback from network engineers. These results highlight the practicality of a data-driven, causal approach to RCA in dynamic and large-scale operational environments.

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20.
arXiv (CS.AI) 2026-06-17

Functional Equivalence in Attention: A Comprehensive Study with Applications to Linear Mode Connectivity

作者:
Viet-Hoang Tran↗Vinh Khanh Bui↗Van-Hoan Trinh↗Tan Lai Ngoc↗Tan M. Nguyen↗

arXiv:2606.17830v1 Announce Type: cross Abstract: Neural network parameter spaces are inherently non-injective, as distinct parameter configurations can realize identical functions through functional equivalence. While this symmetry is well understood in classical fully connected and convolutional models, it becomes substantially more intricate in modern attention-based architectures. Existing analyses of multihead attention have largely focused on the vanilla formulation, overlooking positional encodings that fundamentally reshape architectural symmetries. In this work, we provide a formal study of functional equivalence in Transformers with positional encodings. Focusing on the two most widely used variants–sinusoidal and rotary positional encodings (RoPE)–we show that sinusoidal encodings preserve the equivalence structure of vanilla attention, whereas rotary encodings significantly reduce the symmetry group, thereby enhancing expressivity. This offers a principled explanation for the growing prominence of RoPE in practice. We further examine how positional encodings affect linear mode connectivity, and through an alignment algorithm, empirically demonstrate that the presence and variability of connectivity across Transformer settings crucially depend on the positional encoding.

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21.
Nature (Science) 2026-06-12

Daily briefing: How Venus flytraps snap shut

作者:
Flora Graham↗

Softening cells enable flytraps to shut with astonishing speed. Plus, the cutting-edge science happening at the World Cup and why scientists shouldn’t ignore the Pope’s AI message. Softening cells enable flytraps to shut with astonishing speed. Plus, the cutting-edge science happening at the World Cup and why scientists shouldn’t ignore the Pope’s AI message.

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22.
PLOS Computational Biology 2026-06-11

Robust discovery of mutational signatures using power posteriors

作者:
Catherine Xue↗

by Catherine Xue, Jeffrey W. Miller, Scott L. Carter, Jonathan H. Huggins Mutational processes, such as the molecular effects of carcinogenic agents or defective DNA repair mechanisms, produce different mutation types with characteristic frequency profiles, known as mutational signatures. Non-negative matrix factorization (NMF) has been successfully used to discover many mutational signatures, yielding novel insights into cancer etiology and informing targeted therapies. However, the NMF model is only a rough approximation to reality, and even small departures from this assumed model can have large negative effects on the accuracy and reliability of the results. We propose BayesPowerNMF, a Bayesian NMF method that provides nonparametric robustness to model misspecification, principled automated selection of the number of latent processes, and uncertainty quantification of model parameters. In extensive simulation studies, we find that our proposed approach recovers more true signatures with greater accuracy than current leading methods. On whole-genome sequencing data for six cancer types from the ICGC/TCGA Pan-Cancer Analysis of Whole Genomes Consortium, we find that our method is able to accurately recover more signatures than the current state-of-the-art.

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23.
arXiv (CS.LG) 2026-06-15

Recursively Trained Diffusion Models: Limiting Collapse Distribution and Spectral Characterization

作者:
Na\"il B. Khelifa↗Richard E. Turner↗Ramji Venkataramanan↗

arXiv:2606.13796v1 Announce Type: cross Abstract: Recursive training of generative models on their own outputs can lead to model collapse, a compounding drift away from the true data distribution. Existing theoretical works bound finite-round error accumulation in the context of diffusion models, but two questions remain open:~what distribution does the recursion converge to, and how fast? We answer both, isolating a mechanism distinct from imperfect learning: even with perfect score estimation and exact sampling, the early stopping of the reverse diffusion (required for numerical stability) drives a progressive drift away from the data distribution. We prove that this recursion converges geometrically to a unique limiting distribution, which admits a closed-form characterization as an infinite mixture of increasingly Gaussian-smoothed versions of the data distribution. A Hermite spectral decomposition of this limit reveals that recursive training acts as a low-pass filter: higher-order modes, which encode fine non-Gaussian structure, are attenuated much more strongly than coarse modes. This spectral picture motivates annealed truncation schedules that progressively shrink truncation times across retraining rounds; we prove that any schedule converging to $0$ asymptotically eliminates recursive compounding. Finally, we show our idealized characterization is robust: in the presence of discretization and score estimation errors, the learned distribution remains in a Wasserstein-2 ball around the ideal limit, with mode-dependent contraction rates that contract high-order errors faster than low-order ones. We validate the theory on synthetic Gaussian mixtures and CIFAR-10.

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24.
arXiv (CS.LG) 2026-06-17

Toward Controllable Catalyst Inverse Design via Large-Scale Autoregressive Pretraining

作者:
Dong Hyeon Mok↗Jonggeol Na↗Seoin Back↗

arXiv:2606.17445v1 Announce Type: new Abstract: Inverse design of heterogeneous catalysts remains challenging because catalyst surfaces exhibit substantial structural complexity with coupled surface-adsorbate interactions across a vast chemical space that is difficult to explore efficiently through conventional screening alone. Although machine learning-based high-throughput screening has accelerated catalyst discovery, its efficiency inevitably declines as the search space grows, motivating the development of generative models that can directly construct catalysts with target properties. Here, we present a conditional catalyst generative model based on the Generative Pretrained Transformer architecture with a numerical embedding layer that enables the generation of catalyst structures conditioned on both categorical and continuous properties within a single autoregressive framework. The model was pretrained on 133 million catalyst structures and subsequently fine-tuned on approximately 460,000 optimized structures with associated categorical properties and binding energies for conditional generation. The resulting model achieved 98% structural validity, 95% optimization validity, and high categorical condition fidelity, with a 93 % joint match rate for adsorbate type and composition. For binding energy conditioning, the match rate of approximately 20% represents a four-fold improvement over the baseline training distribution, and the generated distributions shift systematically toward the target values, enabling a 1.5 to 4-fold improvement in screening efficiency for reaction-targeted catalyst discovery without additional fine-tuning. These results show that large-scale autoregressive pre-training, combined with explicit property conditioning, provides a practical route toward controllable catalyst generation and accelerated catalysts discovery.

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25.
arXiv (CS.AI) 2026-06-18

Information-Theoretic Measures in AI: A Practical Decision Guide

作者:
Nikolaos Al. Papadopoulos↗Konstantinos E. Psannis↗

arXiv:2604.23716v2 Announce Type: replace Abstract: Information-theoretic (IT) measures are ubiquitous in artificial intelligence: entropy drives decision-tree splits and uncertainty quantification, cross-entropy is the default classification loss, mutual information underpins representation learning and feature selection, and transfer entropy reveals directed influence in dynamical systems. A second, less consolidated family of measures, integrated information (Phi), effective information (EI), and autonomy, has emerged for characterizing agent complexity. Despite wide adoption, measure selection is often decoupled from estimator assumptions, failure modes, and safe inferential claims. This paper provides a practical decision framework for all seven measures, organized around three prescriptive questions for each: (i) what question does the measure answer and in which AI context; (ii) which estimator is appropriate for the data type and dimensionality; and (iii) what is the most dangerous misuse. The framework is operationalized in two complementary artifacts: a measure-selection flowchart and a master decision table. We cover both AI/ML and decision-making agent application domains per measure, with standardized Bridge Boxes linking IT quantities to cognitive constructs. Three worked examples illustrate the framework on concrete practitioner scenarios spanning representation learning, temporal influence analysis, and evolved agent complexity.

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