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01.
arXiv (CS.CL) 2026-06-11

Schützen: Evaluating LLM Safety in Bulgarian and German Contexts

Large language models are increasingly deployed across professional domains, bringing hard-to-predict risks, including the generation of harmful or disrespectful content. Although substantial progress has been made in developing safety evaluation datasets, existing resources remain overwhelmingly English- and Chinese-centric. This limitation is particularly pronounced when evaluating languages that operate within shared sociocultural, legal, and ethical contexts. To address this gap, we introduce Sch\"{u}tzen: a German–Bulgarian safety dataset designed to assess model answerability under risk, covering both a low-resource language (Bulgarian) and a high-resource language (German). Experiments with multilingual and language-specific LLMs reveal pronounced cross-language differences in safety behavior, highlighting the necessity of tailored, region-specific evaluation resources to support the responsible deployment of LLMs in Germany and Bulgaria. Datasets and code are available at https://github.com/xnlp-lab/Schutzen. Warning: this paper contains examples that may be offensive, harmful, or biased.

02.
arXiv (CS.AI) 2026-06-17

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

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)

03.
arXiv (CS.CV) 2026-06-17

Contrastive Action-Image Pre-training for Visuomotor Control

Existing vision encoders for robotics face a fundamental bottleneck: robotic datasets lack the scale necessary for large-scale pre-training. Prior work circumvents this data scarcity by turning to internet-scale image and language data or egocentric human video. While these models show promise, neither paradigm learns from paired vision and action data, which downstream visuomotor control policies require. However, robot trajectories, the most direct source of this paired signal, are not available at pre-training scale, motivating us to extract action signals from abundant human video instead. To this end, we introduce CAIP (Contrastive Action-Image Pre-training), a vision encoder that treats human hand poses from large-scale egocentric video as a proxy for end-effector actions. By extracting 3D hand keypoints, a representation that aligns naturally with downstream robot action spaces, CAIP learns a unified action-image representation through a contrastive objective. Leveraging 32,041 hours of egocentric human video and only 88 hours of robotic manipulation data, CAIP outperforms state-of-the-art vision encoders including DINOv2, SigLIP, MVP, and R3M. Evaluated on a challenging real-world dexterous manipulation setup using Dexmate Vega and Sharpa Wave hands, CAIP yields performance gains of more than 30% on tasks involving folding, pouring, and fine-grained manipulation. Our results show that our method of contrastive action-centric pre-training yields a scalable path to achieving robust visual representations better suited for physical interaction.

04.
arXiv (CS.AI) 2026-06-12

Understanding the Rejection of Fixes Generated by Agentic Pull Requests – Insights from the AIDev Dataset

arXiv:2606.13468v1 Announce Type: cross Abstract: AI coding agents are increasingly used to generate pull requests (PRs) that propose code fixes in software projects. From a first exploration of the AIDev dataset, we find that 46.41\% of the fixes proposed by the agents Copilot, Devin, Cursor, and Claude are rejected. This represents a significant amount of wasted resources that require human reviews, verifications, and running tests and validations for fixes that are merely discarded. Our goal in this paper is to understand the failure modes of AI-agents, an understanding that is crucial for better integrating AI-agents as efficient teammates. In this paper, we conduct a qualitative study on a representative sample of 306 non-merged pull requests created or co-authored by the agents mentioned earlier, followed by a quantitative analysis of the reasons for rejection. Our qualitative findings identify 14 reasons divided into four high-level categories for rejecting AI-agent fixes. We observe that developers can reject fixes due to fixes whose implementation is incorrect (e.g., incomplete, wrong approach), fixes that do not pass the continuous integration (CI) pipelines and fail tests, fixes for which the agent is unable to perform the implementation (e.g., no code generated, sessions lost), and fixes whose priority is low. Our results shed light on the importance of better guiding the model at these levels: (1) proposing hints about the approach to follow for fixing an issue, (2) outlining constraints or limitations regarding the approaches that should not be taken, and (3) instructing the agent on how to validate the implementation through CI pipelines and without introducing a breaking change. Our results suggest the need for good prioritization of tasks so that generated fixes do not lead to wasted human review efforts or wasted agent resources (e.g., tokens, compute, or allowed number of requests).

05.
PLOS Computational Biology 2026-06-22

Ten simple rules for making the supplement increase your paper’s impact

作者:

by Volker Grimm, Uta Berger, Stefano Mammola Have you ever lost hours navigating supplementary materials—clicking between the main text and dozens of auxiliary files only to encounter broken links, illegible figures, and undefined variables and acronyms? If so, you’re not alone. What should support scientific communication has instead become an obstacle: supplementary information (SI) increasingly suffers from inconsistent formatting, poor accessibility, and fragmented organization that impedes rather than advances understanding. This is disheartening since the SI, if used effectively, has the power to enhance transparency, credibility, and reproducibility of research. Therefore, we propose 10 simple rules to help authors design SI that genuinely increase the impact of their research. The rules emphasize treating SI with the same care as the main text, using it strategically to support the scientific narrative while preserving clarity and focus. Key recommendations include creating a single, well-structured, self-contained SI master document; ensuring explicit cross-referencing between the main text and SI; making SI machine-readable; and avoiding the misuse of SI as a substitute for proper data repositories. We also highlight the importance of creativity in choosing appropriate formats and strict adherence to journal-specific guidelines. Finally, when available, we advocate the use of standardized templates to improve consistency, readability, and reuse across studies. By following these rules, authors can substantially increase the scientific impact of their work while at the same time contributing to more sustainable research practices.

06.
medRxiv (Medicine) 2026-06-11

Population-scale detection of methylation outliers from long-read genome sequencing

Background: Aberrant DNA methylation can mediate the functional effects of rare genetic variation and contribute to imprinting disorders, repeat expansion diseases, and other pathogenic regulatory mechanisms. Long-read sequencing technologies now enable genome-wide detection of CpG methylation alongside genetic variation from a single assay. However, methods for systematic identification and interpretation of methylation outliers from long-read sequencing data remain limited. Methods: We developed METAFORA, a computational workflow for detecting methylation outlier regions from PacBio and Oxford Nanopore long-read sequencing data. METAFORA constructs population-level methylation references, segments the genome into correlated CpG blocks, infers technical and biological sources of variation through hidden factor estimation, models uncertainty due to variable depth sequencing, and computes covariate-adjusted methylation outlier scores for individual samples. We applied METAFORA across large long-read sequencing cohorts and integrated methylation outliers with multi-omic data. METAFORA is implemented as a snakemake workflow available at https://github.com/tjense25/METAFORA. Results: METAFORA identified methylation outlier regions associated with rare structural variants, tandem repeat expansions, and imprinting abnormalities. We found outlier regions were enriched for molecular outliers across transcriptomic and chromatin accessibility datasets, supporting their functional relevance in gene regulation. In a representative case, METAFORA identified an imprinting defect affecting the GNAS locus associated with an STX16 deletion. Conclusions: METAFORA enables scalable detection and interpretation of methylation outliers from long-read sequencing data and provides a framework for integrating epigenetic outliers with genomic and multi-omic analyses. These approaches may improve interpretation of rare regulatory variation and support discovery of clinically relevant epigenetic abnormalities in genomic medicine.

07.
arXiv (CS.CL) 2026-06-17

Zone of Proximal Policy Optimization: Teacher in Prompts, Not Gradients

Knowledge distillation transfers a teacher's competence to a small student but is brittle in the small-student regime: forcing the student to imitate logits from a much larger teacher concentrates it on the teacher's sharpest modes, hurting generalization on benchmark families beyond the training corpus. Reinforcement learning (RL) avoids logit imitation by training on the student's own rollouts. However, on questions where every rollout fails-yielding zero advantage and being silently discarded-injecting a stronger teacher's response into the policy gradient breaks the on-policy assumption and induces drift. We introduce Zone of Proximal Policy Optimization (ZPPO), inspired by Vygotsky's zone of proximal development, which keeps the teacher inside the prompt rather than the policy gradient. On hard questions, ZPPO constructs two reformulated prompts: a Binary Candidate-included Question (BCQ) pairs one correct teacher response with one incorrect student response as anonymized candidates the student must discriminate, and a Negative Candidate-included Question (NCQ) aggregates the student's wrong rollouts into a single prompt to surface their shared failure modes. A prompt replay buffer recirculates each hard question until it either graduates-the student's mean rollout accuracy on it reaches half- or is FIFO-evicted under finite capacity, amplifying BCQ and NCQ inside the student's current zone of proximal development. On the Qwen3.5 family at four student scales (0.8B-9B) with a 27B teacher, post-trained as vision-language models and evaluated on a 31-benchmark suite (16 VLM, 10 LLM, 5 Video), ZPPO outperforms off/on-policy distillation and GRPO, with the largest gains at the smallest scale.

08.
arXiv (CS.LG) 2026-06-19

Towards Modality-imbalanced Federated Graph Learning: A Data Synthesis-based Approach

arXiv:2606.20382v1 Announce Type: new Abstract: MultiModal Federated Graph Learning (MM-FGL) offers a natural collaborative training paradigm, but its practical deployment is challenged by two granularities of modality imbalance. Client-level imbalance occurs when certain clients lack entire modalities, while node-level imbalance occurs when individual nodes exhibit missing visual or textual attributes. While several relevant studies exist, our investigation reveals that they predominantly target graph-agnostic or centralized scenarios, rendering them difficult to adapt directly. To address these challenges, we formalize modality-imbalanced MM-FGL as an implicit graph-aware latent semantic representation synthesis problem. This paradigm recovers missing modal semantics directly within the representation space, thereby maximizing alignment with the original data's semantic distribution and mitigating the high variance induced by missing modalities. To this end, we propose FedMGS (Federated Modality-aware Graph Synthesis), which integrates three core components. The availability-aware graph encoder prevents missing modalities from contaminating local structural propagation. The prototype-guided latent semantic synthesizer establishes cross-client semantic anchors for unavailable modalities. The reliability-calibrated semantic fusion mechanism regulates the impact of recovered latent representations prior to predictive readout. Extensive experiments on four tasks show that FedMGS consistently outperforms competitive baselines with gains up to 17.41% with best efficiency-performance tradeoff.

09.
arXiv (CS.LG) 2026-06-18

KANEL\'E: Kolmogorov-Arnold Networks for Efficient LUT-based Evaluation

arXiv:2512.12850v3 Announce Type: replace-cross Abstract: Low-latency, resource-efficient neural network inference on FPGAs is essential for applications demanding real-time capability and low power. Lookup table (LUT)-based neural networks are a common solution, combining strong representational power with efficient FPGA implementation. In this work, we introduce KANEL\'E, a framework that exploits the unique properties of Kolmogorov-Arnold Networks (KANs) for FPGA deployment. Unlike traditional multilayer perceptrons (MLPs), KANs employ learnable one-dimensional splines with fixed domains as edge activations, a structure naturally suited to discretization and efficient LUT mapping. We present the first systematic design flow for implementing KANs on FPGAs, co-optimizing training with quantization and pruning to enable compact, high-throughput, and low-latency KAN architectures. Our results demonstrate up to a 2700x speedup and orders of magnitude resource savings compared to prior KAN-on-FPGA approaches. Moreover, KANEL\'E matches or surpasses other LUT-based architectures on widely used benchmarks, particularly for tasks involving symbolic or physical formulas, while balancing resource usage across FPGA hardware. Finally, we showcase the versatility of the framework by extending it to real-time, power-efficient control systems.

10.
arXiv (CS.CL) 2026-06-12

Can Factual Opinions Be Edited (Manipulated) in Large Language Models?

Large Language Models (LLMs) are increasingly integrated into various domains, making knowledge editing techniques crucial yet potentially hazardous. Current editing methods primarily target atomic facts, overlooking the significant risks associated with manipulating factual opinions, e.g., documented stances of public figures on societal issues. Such manipulation could reshape public images, influence elections, and alter societal views. To systematically assess this threat, we introduce the Factual Opinion Editing with Evidence (FOE) benchmark, which encompasses 261 public figures, 19 issue categories, and 2,178 complete opinion records. Our evaluations demonstrate that current editing techniques struggle significantly with factual opinions, often achieving only superficial changes while failing to preserve consistency between the edited opinion and the supporting evidence generated by the model. To address this limitation, we further propose a simple yet effective Self-Generated Evidence-Aligned method that achieves opinion-evidence alignment without relying on explicit instructions. Together, our benchmark and method provide a foundation for understanding the emerging security implications of factual opinion editing in LLMs.

11.
arXiv (CS.CL) 2026-06-17

ConSA: Controllable Sparsity in Hybrid Attention via Learnable Allocation

Hybrid architectures combining full attention (FA) and sliding-window attention (SWA) are a promising paradigm for efficient LLM inference. However, existing methods typically rely on hand-crafted rules or simple post-hoc heuristics for FA/SWA allocation and offer limited analysis of the attention behaviors underlying these designs. We propose Controllable Sparsity in Hybrid Attention (ConSA), a framework that learns optimal FA/SWA assignment under a user-specified sparsity target. ConSA employs L0 regularization to learn binary masks selecting between FA and SWA for each attention unit, while an augmented Lagrangian constraint enforces the target sparsity at either layer or KV-head granularity. We evaluate ConSA on two LLMs at the 0.6B and 1.7B scales. Learned allocations consistently outperform rule-based baselines, with KV-head-wise allocation yielding clear gains over layer-wise allocation. The learned patterns place SWA in the bottom layers and concentrate FA into contiguous middle-layer blocks, diverging from evenly interleaved patterns in rule-based methods. This structure persists across model scales, sparsity levels, and allocation granularities, revealing a fine-grained spectrum of intrinsic attention behaviors that underlies the learned allocation.

12.
PLOS Medicine 2026-05-13

On the evolution of the company we keep: Implications for infectious disease modeling

by Joël Mossong Whom we meet shapes how infections spread. Where earlier focus of mathematical epidemiology was on incorporating age, more recent work has begun to reveal the importance of socioeconomic aspects for understanding and managing future epidemics. In this Perspective, Joël Mossong discusses the importance of understanding social contacts and how they have evolved for infectious disease modeling, and the need to factor in additional considerations such as ethic and socioeconomic backgrounds.

13.
arXiv (quant-ph) 2026-06-16

Optimal learning of quantum channels in diamond distance

arXiv:2512.10214v3 Announce Type: replace Abstract: Quantum process tomography, the task of estimating an unknown quantum channel, is a central problem in quantum information theory. A long-standing open question is how many uses of an unknown channel are required to learn it in diamond distance, the standard metric for distinguishing quantum processes. While quantum state tomography is well understood, for general channels the problem remained open beyond the unitary case. Here we establish the query complexity of channel tomography with optimal dependence on the dimension parameters, at any fixed constant accuracy. We design an algorithm showing that any channel with input/output dimensions $d_{\mathrm{in}},d_{\mathrm{out}}$ and Kraus rank at most $k$ can be learned to accuracy $\varepsilon$ using $O(d_{\mathrm{in}}d_{\mathrm{out}}k/\varepsilon^{2})$ channel uses. Conversely, we prove that $\Omega(d_{\mathrm{in}}d_{\mathrm{out}}k)$ uses are necessary at constant accuracy and that, for non-minimal Kraus rank, a separate $\Omega(1/\varepsilon^{2})$ contribution is unavoidable. Since channels subsume states, unitaries, isometries, and measurements as special cases, our protocol provides a unified framework for these tomography tasks, yielding new guarantees for isometry and measurement tomography while recovering known optimal scalings for state and unitary tomography. Our algorithm follows the natural strategy of performing optimal tomography on the Choi state. The main technical contribution is to show that this suffices to control the induced diamond-distance error, avoiding the dimension loss incurred by a naive conversion from Choi-state trace distance to channel diamond distance. The protocol uses the channel non-adaptively to prepare Choi-state copies, purifies them in parallel, and performs optimal pure-state tomography on the resulting purifications. Hence, we reduce channel tomography to pure-state tomography.

14.
arXiv (CS.LG) 2026-06-11

Neuro-Relational Programs: Unifying Queries and Neural Computation over Structured Data

arXiv:2606.11946v1 Announce Type: cross Abstract: The conventional approach to deep learning over relational databases applies neural models, such as Graph Neural Networks (GNNs), to a graph representation of the database. Recent approaches instead operate on databases directly, associating tuples with embeddings and extending query mechanisms to jointly process embeddings and relational content. Inspired by these developments, we introduce Neuro-Relational Programs (NRPs), a declarative query language for relational databases whose facts carry numeric vector embeddings. NRPs extend Datalog-style rules with operations that combine, aggregate, and transform embeddings, thereby interleaving relational reasoning and learnable neural components within a single formalism. This yields a general approach to neural computation over relational data: an NRP can be read both as a query plan with trainable components and as a neural architecture with relational structure built in. Natural syntactic fragments of NRPs recover existing architectures and query formalisms. Zero-ary NRPs correspond to non-adaptive query algorithms; monadic NRPs generalize GNN-style message passing and precisely capture Deep Homomorphism Networks, a connection that we extend to frontier-guarded NRPs over databases with row-ids. We characterize the expressive power of unrestricted NRPs with ReLU-FFN transformations by FOCQ, an extension of first-order logic with counting interpreted over real-weighted structures, yielding a precise connection with uniform TC$^0$ over ordered databases. Together, these results establish NRPs as a broad declarative framework for querying and neural computation over relational data.

15.
arXiv (CS.CL) 2026-06-11

When Probing Accuracy Saturates, Fragility Resolves: A Complementary Metric for LLM Pre-Training Analysis

Standard linear probing declares a property "encoded" when a classifier on hidden states achieves high accuracy. The protocol works well on a snapshot but breaks across pre-training: probe accuracy saturates within the first few thousand steps, leaving most of training invisible to the instrument. We introduce fragility, a complementary per-layer metric defined as the activation-noise level at which probe accuracy collapses. Fragility is sensitive to both the margin of separability and the redundancy of representation, both of which keep evolving long after accuracy plateaus. Applied to open-checkpoint language models, fragility recovers structure that accuracy alone cannot see. Moralized representations emerge along a lexical $\to$ compositional gradient: lexical moral detection first, compositional moral encoding later. Because probe accuracy on its own tracks how lexically separable a dataset is, we establish the compositional encoding directly, by showing it transfers across construction types that share no contrast tokens. A layer-depth robustness gradient develops monotonically across training while accuracy stays flat. And matched fine-tuning corpora that produce identical probing accuracy leave distinct fragility fingerprints, showing that data curation reshapes probe robustness without changing probe accuracy. In every comparison we test, where probing accuracy returns a flat answer, fragility returns a structured one.

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

SafeClawBench: Separating Semantic, Audit-Evidence, and Sandbox Harm in Tool-Using LLM Agents

arXiv:2606.18356v1 Announce Type: cross Abstract: Tool-using language-model agents introduce security failures that go beyond unsafe text: they can disclose protected objects, write persistent memory, send messages, modify databases, or trigger harmful code and tool effects. Existing evaluations often collapse these stages into a single attack success rate, making it difficult to tell whether a model merely agreed with an attacker or actually produced observable harm. We introduce SafeClawBench, a staged benchmark for tool-using agent security with 600 controlled adversarial tasks across six attack families: direct and indirect prompt injection, tool-return injection, memory poisoning, memory extraction, and ambiguity-driven unsafe inference. SafeClawBench reports three separate endpoints: semantic attack acceptance, audit-visible harm evidence, and sandbox-observed tool/state harm. Evaluating five agent endpoints under four prompt-level policies, we find that these endpoints capture different failure modes. Without additional prompt protection, semantic failure rates vary widely across models, from 9.0% to 44.2%. Audited harm evidence is narrower than semantic failure, and under a separate executable protocol some matched task identities produce sandbox harm despite passing the Semantic Core call: in a 12,000-row matched analysis, 291 of 347 observed sandbox harms occur in rows that pass the semantic check. Prompt policies change endpoint outcomes, but their effects depend on both model and protocol. SafeClawBench provides a reproducible framework for comparing agent models and prompt-policy conditions without conflating textual compliance, evidence-supported harm, and executable state changes. The open-source dataset is available at https://huggingface.co/datasets/sairights/safeclawbench.

17.
medRxiv (Medicine) 2026-06-17

Nickel and Dimed: How a Common Earth Element is Short-Changing Our Health

Nickel has been studied for a long time as an environmental contaminant but less so in its connection to population health. It does not announce itself as loudly as its transition metal brethren like mercury and cadmium, but its chemical properties permit it to be deleterious as a low-dose, chronic exposure, particularly among those with immune systems sensitized to it. There is a growing evidence base and vocabulary to discuss nickel's affect on health. However, in the U.S., there are not recent, reliable estimates of the share of the population with a nickel allergy, let alone how much nickel Americans are exposed to through their diet. This paper seeks to close this evidence gap by creating a new dataset of dietary nickel and other heavy metal exposure and assessing how high levels of dietary nickel exposure shape local demand for health care services. We use soil data from the U.S. Geological Survey and data on agricultural product transport from FoodFlows.org to create a county-level dietary nickel exposure index. We then use a large electronic health record database and double machine learning to estimate how demand for primary care services varies across levels of dietary nickel exposure. We find that counties with high nickel exposure experience an increase in the share of primary care office visits for symptoms highly suggestive of nickel poisoning. This result survives multiple hypothesis test corrections and placebo tests. Our research suggests that nickel has harmful effects on individual health whose exposure can be measured at a population level, and is shaping primary care across the U.S.

18.
bioRxiv (Bioinfo) 2026-06-18

fuzzyfold: a high-performance framework for stochastic RNA folding kinetics

作者:

The analysis of nucleic acid secondary structures is overwhelmingly dominated by methods that analyze the thermodynamic equilibrium distribution and which ignore all dynamic aspects of nucleic acid folding. Yet, there are numerous popular examples of nucleic acid folding that rely on kinetic models, such as RNA riboswitches or DNA strand displacement systems. Here, I am presenting fuzzyfold, a Rust-based software package for nucleic acid secondary structure analysis with an explicit focus on stochastic modeling. The framework introduces three-way and four-way shift moves with a biophysically motivated rate-model parameterization, and it is developed with an emphasis on both model flexibility and performance, e.g. allowing for the generation of single co-transcriptional trajectories for thousand-nucleotide long RNA molecules in just a few minutes. The main strength of the fuzzyfold package, however, is its focus on user and developer interfaces for long-term development. It provides easily installable command-line interfaces, e.g. for aggregating data from multiple parallel trajectories efficiently into an ensemble-level dynamic analysis. For developers, the code-base supports straight-forward substitution of thermodynamic and kinetic free-energy models, and a flexible library interface with Python bindings, enabling integration of individual components into custom computational workflows.

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

Non-negative Elastic Net Decoding for Information Retrieval

Dense retrieval has become the dominant paradigm in information retrieval, in which each document is scored against a query by the inner product of their vector embeddings, and the top-$k$ documents by score are retrieved for this query. However, since each document's score depends solely on the embedding of the query and itself, the retrieval process is oblivious to the content of the entire corpus. Therefore, dense retrieval cannot avoid selecting semantically similar documents from the corpus, which may result in a non-diverse, redundant set of retrieved documents. To this end, we approach retrieval as a joint decoding problem, in which documents are selected as a set with regard to the context of the rest of the corpus. To achieve this, we propose Non-Negative elastic Net (NNN) decoding, which selects documents whose embeddings jointly reconstruct the query embedding as a sparse non-negative linear combination. Our main theoretical result establishes a strict separation between dense retrieval and NNN decoding. For any corpus, every query correctly handled by dense retrieval is also handled by NNN decoding, while on corpora containing correlated documents, NNN decoding additionally handles queries that dense retrieval cannot. Experimental results indicate that applying NNN decoding to frozen embeddings trained for inner-product scoring yields consistent improvements across several benchmarks. Moreover, we introduce an end-to-end training procedure which optimizes the embeddings for NNN decoding, producing significant performance gains surpassing in all metrics and benchmarks compared to dense retrieval. Our work establishes a new paradigm for leveraging dense embeddings in information retrieval, beyond the standard practice of inner-product scoring.

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

LabOSBench: Benchmarking Computer Use Agents for Scientific Instrument Control

arXiv:2606.16802v1 Announce Type: new Abstract: Current computer-use benchmarks primarily focus on software operation tasks in virtualized systems, whereas scientific instrumentation scenarios require coordinated control over complex interfaces, and feedback-driven parameter adjustment. However, directly evaluating agents on physical high-precision instruments is impractical due to high cost, safety risks, limited accessibility, and difficulty in ensuring reproducible evaluation. This motivates the need for a simulated yet realistic testbed that preserves the operational challenges of scientific instruments while enabling scalable and safe benchmarking. To this end, we introduce LabOSBench, a challenging benchmark for multimodal GUI agents built on a suite of web-based scientific-instrument simulators. Operating directly via a browser, LabOSBench avoids resource-heavy OS virtualization while supporting flexible task configuration and execution-based evaluation. Specifically, LabOSBench constructs 96 subtasks across eight instrument simulators, covering workflows from sample loading, alignment, parameter tuning, and data acquisition to result inspection. We evaluate general-purpose vision-language models, specialized GUI agent models, and advanced agentic frameworks at both subtask and end-to-end levels. Our experiments reveal that while existing agents can complete many structured GUI subtasks, they still struggle with feedback-driven operations and long-horizon workflow execution. Overall, LabOSBench provides a reproducible, low-cost testbed for advancing computer-using agents toward scientific-instrument control.

21.
arXiv (CS.LG) 2026-06-12

DynamicPTQ: Mitigating Activation Quantization Collapse via Residual-Stream Dynamics

arXiv:2606.12487v1 Announce Type: new Abstract: Post-training quantization (PTQ) is essential for efficient large language model inference, but reliably quantizing activations remains challenging when weights, activations, and KV caches are all quantized to 4-bit precision. A key difficulty lies in massive activations, whose extreme values dominate the activation range and amplify quantization errors. State-of-the-art methods mainly mitigate massive activations through transformation-based smoothing, such as orthogonal rotations and affine scaling, but overlook the cross-layer dynamics of the residual stream. In this paper, we show that massive activations emerge and disappear in a phase-wise pattern across network depth, triggering large residual changes. These changes cause newly injected layer-wise updates to dominate the 4-bit quantization scale and weaken historical residual information. To characterize this behavior, we introduce Jump Ratio and Historical Feature SNR. This suggests that static transformation-based smoothing cannot fully resolve dynamic quantization instability caused by cross-layer residual changes. Based on this analysis, we propose DynamicPTQ, a Dynamic Post-Training Quantization policy for phase-aware mixed-precision activation quantization. DynamicPTQ identifies quantization-sensitive layers from residual-stream dynamics and assigns 8-bit activation precision only to these layers, while keeping weights, KV caches, and other activations in 4-bit precision. It can be directly integrated with strong PTQ baselines such as QuaRot, SpinQuant, and FlatQuant. Experiments on LLaMA-2 and LLaMA-3 show that DynamicPTQ consistently improves perplexity and zero-shot QA performance under W4A4KV4 quantization, while achieving 1.05 to 1.07 times throughput improvement with modest memory overhead. These results demonstrate a practical path toward robust low-bit LLM inference.

22.
arXiv (CS.AI) 2026-06-17

S4oP: Operator-level Pruning of Structured State Space Models for Resource-Constrained Devices

arXiv:2606.18096v1 Announce Type: cross Abstract: Structured State Space Models (SSMs), including the S4 and S4D architectures, have recently emerged as powerful alternatives to attention-based models for capturing long-range dependencies in sequential data. Despite their strong empirical performance, deploying these models in time- and resource-constrained settings remains challenging due to their computational and memory demands. In this paper, we propose a novel incremental, operator-level pruning approach for S4- and S4D-based models that significantly reduces inference cost while preserving predictive performance. To the best of our knowledge, this is the first work to systematically investigate structured operator pruning for SSMs. Our method progressively prunes model operators by interleaving structured masking with fine-tuning, while jointly monitoring accuracy and inference latency. We implement this approach within a unified training and evaluation framework that enables systematic exploration of efficiency-accuracy trade-offs. Experiments across multiple benchmark datasets show that pruning up to 70% of the model operators preserves the performance of the original models in most cases, while substantially reducing inference latency. These results demonstrate that structured operator pruning is an effective and previously unexplored strategy for improving the efficiency of SSMs and facilitate their deployment in practical, resource-constrained scenarios.

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

SpatialAvatar-0: High-Quality 4D Head Avatar with Multi-Stage Reconstruction

High-quality 4D head avatars from one or a few source portraits are central to telepresence, AR/VR, and digital-human interaction. 3D Gaussian Splatting (3DGS) has emerged as the dominant representation, with two complementary regimes (generalizable feed-forward predictors and per-subject refiners) maturing in parallel. However, existing feed-forward predictors are trained on a single dataset family with a hard-coded source count, inheriting the corresponding domain bias. Per-subject refiners require 300K–600K iterations and rely on adaptive densification that destroys upstream Gaussian layouts, preventing the two regimes from sharing a representation end-to-end. To bridge both regimes we propose SpatialAvatar-0 on a shared FLAME-mesh-bound Gaussian representation: a feed-forward generator with a parameter-free K-source mean-pool and a monocular-temporal to multi-view-spatial two-phase schedule that anchors against identity-prior collapse onto the smaller multi-view set. We further introduce a 10K-iter layout-preserving per-subject refinement loop that freezes the FLAME-binding and Gaussian count and replaces densification with a three-component anti-spike regularization. On VFHQ/HDTF cross-domain zero-shot we surpass the in-domain leader GAGAvatar by +1.5 dB PSNR despite never training on either test domain, and on the SplattingAvatar monocular benchmark we lead every reported metric, surpassing the 300K-iter GeoAvatar by +1.3 dB PSNR at up to 60x shorter per-subject schedule than common SOTA baselines. Website: https://spatialwalk.github.io/SpatialAvatar-0.

24.
bioRxiv (Bioinfo) 2026-06-19

Geometric Deep Learning Reveals Ligandable and Cryptic RNA Binding Small Molecule Pockets (SMARTPocket)

RNAs are important therapeutic targets, however identifying ligandable small-molecule binding pockets remains a major barrier to RNA-targeted drug discovery. Here, SMARTPocket, an atomic-level geometric deep learning framework for predicting RNA-small molecule binding pockets directly from three-dimensional structure is introduced. SMARTPocket represents RNA as full-atom point clouds and uses transfer learning from more than 110,000 protein binding interface structures to overcome the limited number of experimentally elucidated RNA-ligand complexes. Across four established single-chain benchmarks and three broader curated benchmarks, SMARTPocket consistently outperforms existing RNA pocket predictors and general biomolecular modeling approaches. The model generalizes to apo RNA structures when conformational changes are modest, identifies cryptic ligandable pockets, and recapitulates experimentally validated binding sites in the SARS-CoV-2 frameshifting element and an RNA aptamer evolved to bind small molecules. SMARTPocket-guided docking further improves near-native RNA-ligand pose recovery and computational efficiency compared with blind docking. These results establish SMARTPocket as a generalizable framework for structure-based identification of ligandable RNA pockets and for accelerating discovery of RNA-targeted small molecules.

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

From inverse problems to neural operators: prediction, mechanism, and generalization of data-driven models

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arXiv:2606.08956v2 Announce Type: replace Abstract: Scientists have historically relied on mathematical models based on differential equations to relate system inputs – forces, fluxes, or heat sources – to outputs, such as displacement, velocity, concentration, and temperature. These models rely on deep domain knowledge to determine the form of the governing differential equation, which is then calibrated with data by solving an inverse problem. In recent years, the field of Scientific Machine Learning has introduced a variety of alternative modeling strategies for physical systems. A method called Sparse Identification of Nonlinear Dynamics learns the governing equation as a sparse linear combination of terms in a user-defined library. Neural Ordinary Differential Equations construct the governing equation by taking in the state and its derivatives at the input layer of a neural network. Entirely foregoing the modeling framework of differential equations, neural operators directly learn a non-linear mapping between the system inputs and outputs. From inverse problems to neural operators, all of these modeling strategies can be conceptualized as data-driven machinery to predict a system's response over a range of inputs. It is then natural to wonder how exactly these various strategies relate to each other, and whether they can be neatly taxonomized. Drawing from the philosophical literature on scientific models, we argue that many model types have a common structure, differing only in the assumed model class of the input-output relation they define. Connecting to philosophical ideas on mechanism, and arguing that data from physical systems arises from solutions to parsimonious differential equations, we propose that only certain models are capable of mechanism discovery, and thus generalization. Our analysis is intended to unite apparently disparate modeling strategies and provide insight into their appropriate use cases.