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02.
arXiv (CS.CL) 2026-06-24

Automatic Part-of-Speech Tagging of Arabic-English Dictionary Senses through WordNet

作者:
Diaa M. Fayed↗Aly A. Fahmy↗Mohsen A. Rashwan↗Wafaa K. Fayed↗

This paper proposed an algorithm for part-of-speech (POS) tagging senses of a bilingual dictionary. The algorithm is applied on the Al-Mawrid Arabic-English dictionary. The tagging task is accomplished by transferring the POS tags of the English translation equivalences (TEs) to the dictionary senses after dis-ambiguities process. The English POS tags of senses are acquired from the Princeton WordNet. POS tagging of bilingual dictionary senses is prerequisite to link a bilingual dictionary to WordNet and/or standardizing that dictionary into WordNet-LMF format where the synset (set of synonyms), not word, is the basic brick. The registered accuracy is high though the cost is little. Building NLP/HLT tools needs linguistic experts, large investments, and long time. For statistical approach, we need large annotated corpora and for rule-based approach, we need large lexicon that contains rich linguistic and world knowledge. That motivates the appearance of what are called resource-light approaches to develop natural language processing (NLP) tools for poor-resource languages.

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03.
arXiv (CS.LG) 2026-06-24

Sesame: Structure-Aware Molecular Generation via Spatial Density-Map Conditioning

作者:
Konstantin Yatsenko↗Arvind Thiagarajan↗

arXiv:2606.23856v1 Announce Type: new Abstract: Generative molecular models for drug design are a promising direction with much active research. In the next phase of computational drug design, such models will need to understand small molecule structure and protein-ligand interactions, and they will need to possess the machinery to generate molecules de novo. Incorporating each feature poses a critical challenge. Equally important, yet often treated as secondary, is the ability to grow a molecule from a partial starting point – a scaffold or fragment supplied by a chemist – which is the central operation of lead optimization. We present Sesame (Spatial Evoformer for a Structure-Aware Molecular Engine), a diffusion-based molecular generation model that leverages a novel spatial pairformer module to condition on partial molecular structure and the surrounding protein pocket, both expressed as continuous spatial density maps. This single conditioning mechanism supports both de novo generation and fragment-conditioned lead optimization, letting a medicinal chemist prune a hit to a scaffold and have Sesame grow it in productive ways. In addition to this module, we also introduce a diffusion framework for joint denoising of atom types, bond types, and positions, along with a trajectory finetuning scheme that trains on the model's own sampling rollouts to improve generation quality. Sesame is trained on a large corpus of ligand-only and protein-ligand datasets.

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

Watching a Superconducting Coplanar Waveguide Heat Up with a Single Color Center

作者:
Ioannis Karapatzakis↗Jeremias Resch↗David Hunger↗Wolfgang Wernsdorfer↗

arXiv:2606.15398v1 Announce Type: new Abstract: Single color centers in diamond offer a local probe of their cryogenic environment, providing a direct way to quantify heating in spin-control hardware. Here, we establish a single spectrally stable tin-vacancy (SnV) center as an on-chip thermometer for a diamond membrane and use it to characterize microwave- and radio-frequency-induced heating in a superconducting coplanar waveguide patterned on the same chip. We first calibrate the temperature dependence of the optical C-transition frequency and linewidth from $20\,\mathrm{K}$ down to the few-kelvin regime. At lower temperatures, where the optical response becomes weakly temperature dependent, we use the spin-lattice relaxation time $T_1$ as a complementary thermometer and tune its sensitivity with the transverse magnetic-field component. Applying this local thermometer to a niobium coplanar waveguide, we observe magnetic-field-dependent superconducting breakdown under GHz drive, accompanied by abrupt heating of the diamond. In contrast, at $20\,\mathrm{MHz}$ and $400\,\mathrm{mT}$, relevant for nuclear-spin control, we detect no measurable heating up to the breakdown threshold of $9.4\,\mathrm{dBm}$, corresponding to $B_\mathrm{ac}\sim1.2\,\mathrm{mT}$. These results define a safe operating window for superconducting microwave and RF control structures in diamond-based quantum nodes.

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05.
arXiv (CS.CL) 2026-06-15

CacheRL:Multi-Turn Tool-Calling Agents via Cached Rollouts and Hybrid Reward

作者:
Md Amirul Islam↗Sumiran Thakur↗Huancheng Chen↗Su Min Park↗Jiayun Wang↗Gyuhak Kim↗

We present CacheRL, a system for training small agent foundation models that achieves 92 percent process accuracy on multi-step tool-calling tasks, approaching GPT-5's 94 percent while requiring 100 times less compute. Our approach addresses three challenges in practical agent training: transferring tool-calling knowledge from large models at scale, enabling reinforcement learning without costly live tool execution, and learning robustly from noisy cached environments. CacheRL introduces three key innovations. First, a hybrid thinking trajectory pipeline augments agent trajectories with LLM-generated reasoning traces, producing training examples that teach models not only what tools to call but also why. Second, the CacheAgentLoop eliminates live execution costs through a three-tier fuzzy cache while preserving trajectory fidelity using token-level masking. Third, a cache-tier-aware reward dynamically adjusts answer-quality weights to avoid penalizing models for cache-induced limitations. Through iterative supervised fine-tuning (SFT) and Group Relative Policy Optimization (GRPO), CacheRL improves Qwen3-4B-Thinking's validation reward from 0.43 to 0.78. On public agentic tool-calling benchmarks, our model achieves competitive performance against frontier models such as GPT-5. Ablation studies show that removing knowledge transfer reduces performance by 41 percent, while cache-aware rewards contribute a 17 percent improvement. Interestingly, reinforcement learning improves training stability but yields limited gains beyond strong supervised fine-tuning, suggesting that data quality and reward design play a more important role than complex optimization methods in building practical small agent models.

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

TextResNet: Decoupling and Routing Optimization Signals in Compound AI Systems via Deep Residual Tuning

作者:
Suizhi Huang↗Mei Li↗Han Yu↗Xiaoxiao Li↗

arXiv:2602.08306v2 Announce Type: replace Abstract: Textual Gradient-style optimizers (TextGrad) enable gradient-like feedback propagation through compound AI systems. However, they do not work well for deep chains. The root cause of this limitation stems from the Semantic Entanglement problem in these extended workflows. In standard textual backpropagation, feedback signals mix local critiques with upstream contexts, leading to Attribution Ambiguity. To address this challenge, we propose TextResNet, a framework that reformulates the optimization process to achieve precise signal routing via four key innovations. Firstly, in the forward pass, it enforces Additive Semantic Deltas to preserve an Identity Highway for gradient flow. Secondly, in the backward pass, it introduces Semantic Gradient Decomposition via a Semantic Projector to disentangle feedback into causally independent subspaces. Thirdly, it implements Causal Routing, which routes projected signals to their specific components. Finally, it performs Density-Aware Optimization Scheduling to leverage the disentangled signals to dynamically allocate resources to key system bottlenecks. Our results show that TextResNet not only achieves superior performance compared to TextGrad, but also exhibits remarkable stability for agentic tasks in compound AI systems where baselines collapse. Code is available at https://github.com/JeanDiable/TextResNet.

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07.
arXiv (CS.AI) 2026-06-12

From AGI to ASI

作者:
Tim Genewein↗Matija Franklin↗Alexander Lerchner↗Laurent Orseau↗Samuel Albanie↗Adam Bales↗Cole Wyeth↗Stephanie Chan↗Iason Gabriel↗Joel Z. Leibo↗Allan Dafoe↗Marcus Hutter↗…

arXiv:2606.12683v1 Announce Type: new Abstract: Over the last decade, building human-level artificial general intelligence has moved from far-fetched speculation to being a concrete next-decade target for many of the largest AI organisations. Achieving this goal would have profound and far-reaching impacts on human society, which raises many complex questions for the decade ahead. This report investigates how AI itself might continue to develop in a post-AGI world along the continuum of machine intelligence. The endpoint of this continuum, Universal AI, is theoretically well understood, which provides some formal grounding for the main focus of this report: the transition from human-level AGI to artificial general superintelligence, which, intuitively, can be understood as a system that is more intelligent and cognitively capable than large organisations of humans. After characterizing ASI, the report discusses four potential pathways from AGI to ASI: scaling AGI, AI paradigm shifts, recursive improvement, and ASI emerging from large-scale multi-agent collectives. The report then discusses possible frictions and bottlenecks along these pathways. Determining whether the impact of these frictions will be negligible or substantial raises a number of concrete open research questions. Due to large uncertainties for predicting ASI progress, it cannot be ruled out that AI progress might continue to accelerate over the next years. This could imply that the image of a single transformative step change, caused by the introduction of human-level AGI into our society, could be inaccurate. More apt might be the prospect of a series of transformative societal changes caused by AI-enabled progress and breakthroughs across many areas of science and technology. Preparing for this prospect requires a massively interdisciplinary endeavour of global scope and interest.

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08.
Science (Express) 2026-05-21

DNA polymerization activates RNA cleavage of a reverse transcriptase–like antiviral enzyme | Science

作者: 未知作者

Defense-associated reverse transcriptases (DRTs) transcribe noncoding RNAs (ncRNAs) for antiviral defense, but the mechanisms of ncRNA-independent DRTs remain unclear. In this work, we show that a single DRT4 mediates RNA-targeting antiphage defense by integrating DNA polymerase, exonuclease, and RNA endonuclease activities. First, through an equilibrium between its DNA polymerase and exonuclease activities, DRT4 senses phage infection, as elevated dNTP levels shift the equilibrium toward polymerase activity, thereby promoting protein-primed single-stranded DNA (ssDNA) synthesis. Second, ssDNA of sufficient length, phage DNA-binding proteins, and deoxyguanosine triphosphate collectively activate an unusual RNA endonuclease activity of DRT4, excising 3′–guanosine monophosphate from both phage and host RNA to terminate infection. These findings reveal a distinctive immune strategy combining nucleic acid synthesis and degradation, expanding the functional landscape of DRTs for new DNA- and RNA-processing technologies.

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09.
arXiv (CS.CV) 2026-06-16

VigilFormer: Deformable Attention for Video Anomaly Detection with Causal Risk Inference

作者:
Xinze Zhang↗

Video anomaly detection in surveillance settings must balance detection accuracy against real-time throughput, a tension that existing methods address either through stronger feature extractors or more efficient architectures, but rarely both. We present VigilFormer, a unified framework that combines deformable spatio-temporal attention with causal temporal modeling to detect anomalies in untrimmed surveillance video. The proposed Deformable Spatio-Temporal Encoder (DSTE) attends to a sparse set of informative locations across frames, avoiding the quadratic cost of dense attention while retaining the ability to capture irregular motion patterns. A Causal Anomaly Classifier (CAC) applies dilated causal convolutions over snippet-level features and optimizes a contrastive multiple-instance learning objective that separates anomalous and normal representations without frame-level labels. To meet deployment constraints, an Adaptive Confidence Scheduler (ACS) dynamically skips low-information frames at inference time, reducing redundant computation in static scenes. Evaluated on UCF-Crime, ShanghaiTech, and CUHK Avenue, VigilFormer achieves AUC scores of 87.83%, 97.21%, and 89.74% respectively, at 41.5 FPS on a single GPU, outperforming recent weakly-supervised methods in both accuracy and speed.

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10.
arXiv (CS.CV) 2026-06-19

SSD: Spatially Speculative Decoding Accelerates Autoregressive Image Generation

作者:
Shilong Xiang↗Zirui Zhang↗Lijun Yu↗Chengzhi Mao↗

Autoregressive models excel in visual generation by treating images as 1D sequences of discrete tokens, mirroring language modeling. However, this flattening discards the intrinsic 2D spatial locality of visual signals, creating severe computational bottlenecks during inference. We introduce Spatially Speculative Decoding (SSD), a framework that aligns the predictive objective with the natural geometry of images. Rather than predicting only the immediate next token in a 1D sequence, our model simultaneously predicts the adjacent horizontal token and the token directly below it. By capitalizing on this 2D spatial correlation, spatially speculative decoding overcomes the memory wall in visual inference. Our approach accelerates autoregressive image generation by up to 13.3x while maintaining high fidelity on DPG-Bench and GenEval. Our results suggest that respecting the underlying geometry of vision unlocks massive computational efficiencies, paving the way for real-time, high-resolution autoregressive generative models.

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11.
arXiv (CS.CV) 2026-06-25

Edges Before Embeddings: A Confidence-Aware Blur Gate for Vision-Language Pipelines

作者:
Duy Tran Thanh↗

Production vision pipelines silently degrade on blurry input, wasting compute on downstream OCR, retrieval, and vision-language model (VLM) calls that cannot recover a usable output. We present MagikaDocumentFromPixel, a lightweight, CPU-friendly image quality gate that classifies a single image as sharp, blurred, or uncertain in roughly 7 ms on a single CPU core. The contributions are (i) a recipe selected from a 46-configuration, 8-sweep empirical search that isolates input resolution as the dominant lever and shows architecture capacity only pays off at >= 384 px; (ii) a confidence-aware routing formalism grounded in classical selective prediction; (iii) the Edge Prior Module (EPM), a Laplacian-magnitude auxiliary input channel that gives the network direct access to the spectral evidence that classical blur heuristics rely on and that lifts test F1 by +1.3 points in a matched-env comparison; and (iv) an observation that the gate is one instance of a recurring design pattern that appears independently in Magika content-type detection, risk-controlled OCR with VLMs, and DocVLM. The final recipe MobileNetV3-Large with the EPM trained at 384x384 on paired GoPro Large frames, evaluated with 5-scale test-time augmentation reaches F1 = 0.9803 (AUC 0.9989) with a 17 MB ONNX artifact, improving over our fixed-scale baseline on the same hardware (F1 = 0.9672) by +1.31 points. We are explicit about limitations: results are on a single motion-blur distribution, numbers are from a single seed, and calibration is qualitative rather than measured.

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12.
arXiv (CS.AI) 2026-06-16

Prediction Bottlenecks Don't Discover Causal Structure (But Here's What They Actually Do)

作者:
Ankit Hemant Lade↗Sai Krishna Jasti↗Indar Kumar↗Aman Chadha↗

arXiv:2605.09169v2 Announce Type: replace-cross Abstract: A Mamba state-space model trained only for next-step prediction appears to recover Granger-causal structure through a simple readout $S = |W_{out} W_{in}|$, with early experiments suggesting the phenomenon generalized across architectures and benefited from interventional data at $p < 10^{-5}$. We package the protocol used to test that claim – standardized synthetic generators (VAR/Lorenz/CauseMe-style), three intervention semantics ($do(X=c)$, soft-noise, random-forcing), edge-provenance cards on three real datasets, and size-matched control arms – as a reusable falsification benchmark, and walk the claim through it in five stages. The method-level claim does not survive: (i) a plain linear bottleneck does as well or better; (ii) tuned Lasso beats the bottleneck on synthetic CauseMe-style benchmarks, and on Lorenz-96 (the only real benchmark with unambiguous ground truth) classical PCMCI and Granger lead a tight cluster in which the bottleneck trails; (iii) the headline intervention advantage is roughly 60% a sample-size confound, and the residual disappears under standard $do(X=c)$ interventions, surviving only under a non-standard random-forcing scheme; (iv) even that residual reproduces, with a larger effect, in classical bivariate Granger – the effect is method-agnostic. What survives is a narrow characterization result; the benchmark is the lasting artifact, and each stage above is one of its control arms.

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13.
arXiv (CS.LG) 2026-06-16

Active Learning with Low-Rank Structure for Data Selection

作者:
Vincent Cohen-Addad↗Sasidhar Kunapuli↗Vahab Mirrokni↗Mahdi Nikdan↗David P. Woodruff↗Samson Zhou↗

arXiv:2606.16045v1 Announce Type: new Abstract: In the data selection problem, the objective is to choose a small, representative subset of data that can be used to efficiently train a machine learning model. Sener and Savarese [ICLR 2018] showed that, given an embedding representation of the data and suitable geometric assumptions, heuristics based on $k$-center clustering can be used to perform data selection. This perspective was further explored by Axiotis et. al. [ICML 2024], who proposed a data selection approach based on $k$-means clustering and sensitivity sampling. However, these methods rely on the assumption that the dataset exhibits intrinsic geometric structure that can be effectively captured by clustering, whereas many modern datasets instead possess global algebraic structure that is better exploited by low-rank approximation or principal component analysis. In this paper, we introduce a new data selection framework based on low-rank approximation and residual-based sampling, formulated through the lens of row subset selection and loss-preserving coreset construction. Given an embedding representation of the data satisfying mild regularity conditions, which can be interpreted as algebraic or angular notions of Lipschitz continuity, we show that it is possible to select a weighted subset of $\tilde{O}\left(k + \frac{1}{\varepsilon^2}\right)$ data points whose average loss approximates the average loss over the full dataset within a $(1+\varepsilon)$ relative error, up to an additive $\varepsilon \Phi_k$ term, where $\Phi_k$ denotes the optimal rank-$k$ approximation cost of the embedding matrix. We complement these theoretical guarantees with empirical evaluations, demonstrating that on a range of real-world datasets, our data selection approach achieves improved performance over prior strategies based on uniform sampling or clustering-based sensitivity sampling.

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14.
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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15.
arXiv (CS.AI) 2026-06-12

HalluJudge: A Reference-Free Hallucination Detection for Context Misalignment in Code Review Automation

作者:
Kla Tantithamthavorn↗Hong Yi Lin↗Patanamon Thongtanunam↗Wachiraphan Charoenwet↗Minwoo Jeong↗Ming Wu↗

arXiv:2601.19072v3 Announce Type: replace-cross Abstract: Large Language models (LLMs) have shown strong capabilities in code review automation, such as review comment generation, yet they suffer from hallucinations – where the generated review comments are ungrounded in the actual code – poses a significant challenge to the adoption of LLMs in code review workflows. To address this, we explore effective and scalable methods for a hallucination detection in LLM-generated code review comments without the reference. In this work, we design HalluJudge that aims to assess the grounding of generated review comments based on the context alignment. HalluJudge includes four key strategies ranging from direct assessment to structured multi-branch reasoning (e.g., Tree-of-Thoughts). We conduct a comprehensive evaluation of these assessment strategies across Atlassian's enterprise-scale software projects to examine the effectiveness and cost-efficiency of HalluJudge. Furthermore, we analyze the alignment between HalluJudge's judgment and developer preference of the actual LLM-generated code review comments in the real-world production. Our results show that the hallucination assessment in HalluJudge is cost-effective with an F1 score of 0.85 and an average cost of $0.009. On average, 67% of the HalluJudge assessments are aligned with the developer preference of the actual LLM-generated review comments in the online production. Our results suggest that HalluJudge can serve as a practical safeguard to reduce developers' exposure to hallucinated comments, fostering trust in AI-assisted code reviews.

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

Intrinsic Computational Functionalism and Simulated Consciousness

作者:
Ryota Kanai↗Shuqin Ma↗

arXiv:2606.15348v1 Announce Type: cross Abstract: A common objection to artificial or simulated consciousness is that a simulated brain is no more conscious than simulated water is wet. We address this from the perspective of Intrinsic Computational Functionalism (ICF): if consciousness is computationally constituted, it depends not on externally imposed descriptions but on the computational structures a system physically realizes in virtue of its own causal-dynamical organization. In previous work we developed Canonical Functionalism as a mathematically precise special case of this anti-interpretivist program, identifying functional states by their complete future input-output roles under a fixed interface. Here we argue that this input-output construction, though important, is incomplete: as a behavioral boundary case of ICF, it makes lookup tables and unfolded systems that preserve the same boundary behavior canonically equivalent. A consciousness-relevant canonical representation must instead include internal mechanisms, interventions, and joint readouts belonging to the relevant intrinsic organization. We therefore define a mechanism-enriched canonical structure and use it to formulate Intrinsic Causal-Computational Realization (ICCR), a realization relation preserving physical implementation, intrinsic state individuation, transition structure, intervention profiles, and the relevant agent-body-world boundary. The central result is conditional: if conscious properties are invariants of intrinsic causal-computational organization, then any system satisfying ICCR realizes the same consciousness-relevant properties, whether biological, artificial, or simulated. We discuss objections including biological naturalism and integrated information theory. We conclude that to deny consciousness to a simulation, one must identify a consciousness-relevant intrinsic causal-computational structure that the simulation fails to realize.

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

Temporal Difference Learning for Diffusion Models

作者:
Qizhen Ying↗Yangchen Pan↗Victor Adrian Prisacariu↗Junfeng Wen↗

Diffusion models are typically trained with objectives that focus on local denoising targets at individual time steps (or adjacent pairs), which do not enforce consistency between predictions along the denoising trajectory. This lack of cross-time consistency can degrade performance, especially for few-step samplers. We introduce a temporal difference (TD) objective that penalizes inconsistency of the model's multi-step progress along the denoising path. By reformulating the diffusion process as a Markov reward process and casting denoising as a policy evaluation problem in reinforcement learning, we derive a unified TD approach that applies to both discrete- and continuous-time diffusion formulations. We further propose a principled sample-based reweighting method that stabilizes training. Empirically, we show that using our TD training can significantly improve sample quality measured by FID, with stronger advantages when the number of sampling steps is small, highlighting its practical utility under low-computation-budget scenarios. We provide ablation studies to justify our design choices, including pairwise loss reweighting, regularization weight, and one-step stride. Overall, our TD approach can be a general drop-in that enforces cross-time consistency and improves generation quality across different diffusion generative models.

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18.
arXiv (CS.LG) 2026-06-16

Robust Neural Tucker Factorization with Bias Correction and Adaptive Initialization

作者:
Yuchao Su↗Yixin Ran↗

arXiv:2606.16388v1 Announce Type: new Abstract: High-dimensional incomplete (HDI) tensors are widely used in traffic and climate applications, but sparse observations make accurate completion difficult. The intrinsic non-linear dynamics and non-stationary variations across distinct multi-modal fields severely hinder the efficacy of conventional linear reconstruction frameworks. Neural Tucker factorization provides an effective framework for modeling high-order interactions among tensor modes. By parameterizing underlying structural characteristics into continuous latent spaces, neural representations circumvent the rigid low-rank constraints of classical algebra. However, its performance can still be affected by implementation-level choices, especially parameter initialization and the bias configuration of the final output mapping. Suboptimal initializations frequently lead to variance explosion across the cubically expanded interaction spaces, driving the subsequent non-linear activation boundaries into severe gradient saturation zones, while the omission of a dedicated translation parameter forces interaction weights to implicitly absorb global statistical deviations. This paper proposes a simple yet effective neural Tucker factorization model with Kaiming initialization and bias correction (KaBiN) for HDI tensor completion. The proposed model utilizes Kaiming uniform initialization for the embedding and Tucker linear parameters, and adopts a simple bias correction in output mapping. By elegantly decoupling global mean shifts from local structural representations, the framework provides a highly stable and well-conditioned optimization landscape. Experiments on three real-world HDI tensor datasets show that KaBiN achieves better performance than the original NeuTucF, while introducing minimal computational overhead.

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19.
arXiv (CS.AI) 2026-06-17

ASTEROID: A Spatiotemporal Information Transformer for Forecasting Multi-Step Time Series of Molecular Dynamics

作者:
Kexin Wu↗Luonan Chen↗Renxiao Wang↗

arXiv:2606.17668v1 Announce Type: cross Abstract: Molecular dynamics (MD) simulation is computationally demanding, particularly for large-scale systems requiring long-term analysis. Accurate forecast of the outcomes of a MD simulation is not only an attractive scientific challenge but also has substantial practical value. In this work, we developed a data-driven framework, termed ASTEROID (Advanced Spatiotemporal TransformER fOr Inferring Dynamics), that can directly predict multi-step atomic coordinates, avoiding conventional iterative integration. For this purpose, our ASTEROID reformulates MD trajectories as high-dimensional spatiotemporal sequences and integrates the Spatiotemporal Information (STI) Transformation equation into a Transformer architecture. The core innovation of ASTEROID lies in its ability to model multiscale spatiotemporal dependencies. In particular, for spatial dependencies, a local-global self-attention mechanism captures both short- and long-range interactions. For temporal dependencies, an encoder-decoder structure integrates global context with autoregressive forecasting. ASTEROID was evaluated on several quantum-mechanics derived molecular datasets. Our results indicate that ASTEROID achieved not only a higher level of accuracy in multi-step prediction than existing methods on various benchmarks, but also significantly reduced computational cost of conventional MD simulation. Moreover, the model supports iterative multi-step forecasting over an extended time scale. This work establishes a robust and generalizable data-driven paradigm for accelerating MD simulations.

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20.
arXiv (CS.LG) 2026-06-16

Communication-Efficient Neural Tangent Kernels for Heterogeneous Decentralized Federated Learning

作者:
Li Xia↗

arXiv:2512.12737v2 Announce Type: replace Abstract: Decentralized federated learning (DFL) enables collaborative model training without a central server, but converges slowly under statistical heterogeneity. Recent work has shown that neural tangent kernel (NTK) methods achieve faster convergence than gradient-based updates in DFL, while momentum has proven effective for accelerating gradient-based FL. However, applying momentum to NTK updates can destabilize training under heterogeneous data. We propose SPARK, which addresses this instability with a stage-wise annealed soft-label regularizer evaluated on neighborhood-aggregated data, so that momentum can accelerate NTK updates stably. Under high heterogeneity, SPARK converges about 3$\times$ faster than baselines and lowers the total communication to a target accuracy by up to about 70\%, and it attains higher accuracy across heterogeneity levels. We further study random projection as an optional Jacobian-compression strategy for bandwidth-constrained settings. We validate the approach across multiple datasets, network topologies, and heterogeneity levels.

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21.
arXiv (CS.LG) 2026-06-15

When to Write and When to Suppress: Route-Specialized Dual Adapters for Memory-Assisted Knowledge Editing

作者:
Yining Huang↗

arXiv:2606.14668v1 Announce Type: new Abstract: Knowledge editing systems must update selected facts while preserving nearby but irrelevant behavior. This paper studies this problem in a memory-assisted setting where an edit memory is retrieved at inference time and a parameter-efficient adapter corrects the model's object preference. We argue that the central design question is not only how to write an edit, but also when to suppress it. We introduce \method{}, a route-specialized dual-adapter editor. A relevance router first decides whether a prompt should receive an edit memory. Routed prompts use an edit adapter trained to prefer the new object over the original object; unrouted non-direct prompts use a separate locality adapter trained to preserve or restore the original-object preference. We evaluate \method{} on three 1,000-case protocols, \cf{}, \zsre{}, and \mquake{}, under the same memory protocol and two 7B/8B base models. On Llama-3.1-8B-Instruct, \method{} obtains the best overall probability-preference accuracy on all three benchmarks: 0.8180 on \cf{}, 0.8946 on \zsre{}, and 0.9922 on \mquake{}. The same trend holds on Qwen3-8B. Router ablations show that the relevant memory boundary differs across datasets: a lexical neural router is safest on \cf{}, while BGE embedding routing is better on \zsre{} and \mquake{}. Component and module ablations show that the gain mainly comes from separating edit injection from off-route suppression rather than from simply increasing LoRA capacity.

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22.
arXiv (quant-ph) 2026-06-19

The use of Peres lattices in periodically driven systems

作者:
Luk\'a\v{s} Honsa↗Jan St\v{r}ele\v{c}ek↗Jakub Novotn\'y↗Pavel Cejnar↗

arXiv:2606.20009v1 Announce Type: new Abstract: We demonstrate the strength of the method of Peres lattices in periodically driven quantum systems. The method, which has previously been used mostly in stationary systems, enables us to efficiently detect resonances in the driven system, to monitor the onset of chaos, and to recognize critical properties of the Floquet modes. It also allows quick comparisons of the spectra of Floquet modes for various driving Hamiltonians and transparent tests of the iterative approximation techniques based on effective stationary Hamiltonians.

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23.
arXiv (CS.AI) 2026-06-16

Towards End-to-End Automation of AI Research

作者:
Yutaro Yamada↗Robert Tjarko Lange↗Cong Lu↗Chris Lu↗Shengran Hu↗Jakob Foerster↗David Ha↗Jeff Clune↗

arXiv:2606.15497v1 Announce Type: new Abstract: The automation of science is a long-standing ambition in the field of AI. While the community has made significant progress in automating individual components of the scientific process, a system that autonomously navigates the entire research lifecycle – from conception to publication – has remained out of reach. Here, we present the strongest demonstration to date toward automating the entire process end-to-end. We present The AI Scientist, which creates research ideas, writes code, runs experiments, plots and analyzes data, writes the entire scientific manuscript and performs its own peer review. Its ideas, execution, and presentation are of sufficient quality to produce a manuscript generated by an AI system that passes the first round of peer review at a major machine learning conference workshop. The workshop has an acceptance rate of 70 percent. Our system leverages modern foundation models within a complex agentic system. We evaluate The AI Scientist in two settings: a focused mode using human-provided code templates as an initial scaffold to conduct research on a specific topic, and a template-free, open-ended mode that leverages agentic search for wider scientific exploration. Both settings produce diverse ideas and automatically test, report on, and evaluate them. This achievement demonstrates AI's growing capacity for scientific contribution and signifies a potential paradigm shift in how research is conducted. As with any impactful new technology, there could be significant risks, including taxing overwhelmed review systems and adding noise to scientific literature. However, if developed responsibly, such autonomous systems could greatly accelerate scientific discovery.

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24.
arXiv (math.PR) 2026-06-16

A uniform-in-time weakly convergent explicit numerical method for the underdamped Langevin equation with polynomial potentials

作者:
Diancong Jin↗

arXiv:2606.15175v1 Announce Type: cross Abstract: The underdamped Langevin equation is a fundamental model in statistical mechanics for sampling Gibbs measures and simulating molecular dynamics, for which numerical methods with uniform-in-time weak convergence are essential for accurately reproducing long-time statistical observables and invariant measures of the underlying dynamics. Currently, such uniform-in-time weak convergence is established for implicit schemes, but remains unknown for explicit ones under polynomially growing potentials. To improve efficiency in long-time simulations, we propose the first explicit numerical method for the underdamped Langevin equation with polynomially growing potentials that is proven to achieve uniform-in-time weak convergence. The explicit numerical method is constructed by introducing a dissipativity on the scalar auxiliary variable (SAV), which we call the DSAV method. The proposed DSAV method enables the approximation of the invariant measure for the underdamped Langevin equation with a precision of $\varepsilon$ at a significantly reduced computational cost of $\mathcal{O}(\varepsilon^{-1} \log(\varepsilon^{-1}))$. In addition, we establish the existence and positivity of the density function of the numerical solution without using the Malliavin calculus. Numerical experiments are performed to verify the theoretical findings and demonstrate the long-time stability of the proposed numerical method.

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25.
arXiv (CS.AI) 2026-06-19

Context-Aware Hierarchical Bayesian Modeling of IVF Laboratory Environmental Conditions

作者:
Zahra Asghari Varzaneh↗Reza Khoshkangini↗Pia Saldeen↗Lars Johansson↗Thomas Ebner↗

arXiv:2606.20459v1 Announce Type: new Abstract: IVF pregnancy rates are routinely modeled using patient-level variables, while high-resolution laboratory environmental data remain underutilized. We show that this is a missed opportunity. Rather than relying on raw sensor averages, we engineer 55 context-aware temporal features, including rolling thermal stability, simultaneous temperature-humidity adherence, peak stress duration, and post-stress recovery speed, that capture the dynamics of incubator microenvironments. On 61 weeks of data from an Asian IVF clinic, these features reduce cross-validated prediction error to 1.27%, compared to 3-5% for raw averages. We then train a hierarchical Bayesian Beta regression model that shares environmental effects across an Asian and a Northern European clinic via partial pooling, while preserving site-specific baselines. On held-out data from the Northern European clinic, the model achieves R2 = 0.86 and a 64% error reduction for the 35-39 age group over a naive baseline, demonstrating that structured environmental monitoring contains clinically meaningful, transferable signal.

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