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01.
Nature Biotechnology 2026-06-05

Structural motif search across the protein universe with Folddisco

Authors:
Hyunbin Kim↗

Detecting similar protein structural motifs in large structure collections is computationally expensive. We developed Folddisco, a fast structural motif search tool that uses an index of position-independent geometric features, including side-chain orientation, combined with a rarity-based scoring system. Folddisco is 20-fold faster in querying and fourfold more storage-efficient than existing methods while improving accuracy. Folddisco is freely available online ( https://folddisco.foldseek.com ), along with a webserver ( https://search.foldseek.com/folddisco ). Folddisco enables protein structural motif search in million scale databases.

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02.
arXiv (CS.CL) 2026-06-19

How LLMs Fail and Generalize in RTL Coding for Hardware Design?

Authors:
Guan-Ting Liu↗Chao-Han Huck Yang↗Chenhui Deng↗Zhongzhi Yu↗Brucek Khailany↗Yu-Chiang Frank Wang↗

Translating sequential programming priors into the parallel temporal logic of hardware design remains a crucial bottleneck for large language models(LLM). To investigate this, we introduce a new error taxonomy grounded in problem solvability, inspired by cognitive theory. Our taxonomy categorizes failures into syntactic, semantic, solvable functional, and unsolvable functional types. Evaluations reveal a strict empirical ceiling on the VerilogEval benchmark, as frontier models plateau at a 90.8% initial pass rate. These plateaus are defined by unsolvable functional errors, exposing persistent knowledge gaps immune to test time compute scaling. Furthermore, we expose a striking surface convergence gap: optimization readily eliminates syntax errors but concurrently exacerbates deeper functional failures. Our findings demonstrate that alignment techniques merely teach models to compile. While repeated sampling strategies can patch solvable errors, register-transfer level(RTL) coding capacity remains strictly bounded by pretraining knowledge. Addressing challenges in the current LLM based hardware generation pipeline requires more studies in model reasoning rather than alignment interventions.

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03.
arXiv (CS.AI) 2026-06-16

Medical world models: representing medical states, modelling clinical dynamics and guiding intervention policies

Authors:
Ke Liu↗Mengxuan Li↗Yanyi Bao↗Tianyun Zhang↗Chong Chu↗Jiajun Bu↗Haishuai Wang↗

arXiv:2606.16721v1 Announce Type: new Abstract: Medical diagnosis and treatment are dynamic processes in which patient states evolve over time and clinical interventions alter future outcomes. Although current medical AI can detect disease, estimate risk and generate reports, many systems still return static labels or scores, offering limited insight into how illness may progress or how alternative interventions may reshape its trajectory. Medical world models adapt the world-model idea from artificial intelligence to healthcare by learning internal simulators of patient-state dynamics. Their long-term goal is to help clinicians anticipate deterioration, compare treatment-conditioned futures and tailor care to individual patients. Yet relevant work remains scattered across foundation models, longitudinal modelling, disease simulation, treatment-effect estimation, reinforcement learning and digital twins. To bridge this gap, this review outlines a roadmap for advancing medical AI from isolated diagnosis and prediction toward medical world models that simulate disease evolution and support intervention decisions. This roadmap is organized around three coupled capabilities: patient-state construction, clinical dynamics modelling and intervention decision support. Across representative systems, the comparison highlights what each capability contributes and how partial components can be integrated into more mature perception–dynamics–planning systems. Finally, we identify the challenges involved in turning plausible rollouts into clinically useful simulators. Related literature is available at https://github.com/1999kevin/awesome_medical_world_models.

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04.
arXiv (CS.LG) 2026-06-19

Insulin4RL: Real-Time Insulin Management in the Intensive Care Unit for Offline Reinforcement Learning

Authors:
Thomas Frost↗Steve Harris↗

arXiv:2606.19481v1 Announce Type: new Abstract: Offline reinforcement learning (ORL) offers the potential to improve the quality of clinical decision-making using historical electronic health record (EHR) data. Current training and evaluative practices in this field rely heavily on EHR datasets that have been temporally discretised into fixed, regular time intervals. Discretisation creates fictional representations of complex clinical scenarios and compromises the generalisability of retrospective model evaluations. In this paper, we introduce Insulin4RL, a healthcare ORL dataset featuring naturally irregular inputs and actions from real clinical trajectories. Derived from MIMIC-IV, Insulin4RL comprises over 375,000 labelled decisions across 12,209 patients requiring insulin infusion titration in the Intensive Care Unit. The dataset can thus be used for research into ORL model performance under realistic clinical sampling assumptions. We provide a description of the dataset's structure and characteristics, baseline performance metrics using model-free offline reinforcement learning, and a standardised evaluation protocol using fitted Q-evaluation. We conclude with suggested areas for future research that could be addressed using this resource.

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05.
arXiv (CS.LG) 2026-06-16

Factorized Neural Operators Decompose Dynamic and Persistent Responses

Authors:
Hao Tang↗Yuechen Duan↗Jiongyu Zhu↗Zimeng Feng↗Hao Li↗Chao Li↗

arXiv:2606.16900v1 Announce Type: new Abstract: Physical systems often exhibit heterogeneous mechanisms, where rapidly evolving dynamics coexist with persistent structures. Capturing such multiscale physical behavior remains challenging for existing neural operators, which typically rely on single dominant inductive bias and therefore couple distinct physical responses into a shared representation. We introduce the Unified Green's Function Framework across domains and propose the Factorized Neural Operators (FaNO), which decompose spectral representations into equivariant dynamic responses and invariant persistent responses, leading to better interpretability and generalization. Mechanistically, we show that the two operator branches spontaneously specialize into distinct physical roles that remain consistent across scales and domains: the equivariant branch captures rapidly varying transient dynamics, whereas the invariant branch extracts coherent persistent structures. This factorized mechanism of FaNO improves prediction accuracy, parameter efficiency and cross-scale generalization across physical systems and domains. In particular, it maintains consistent predictions under long-horizon autoregressive rollout, cross-resolution extrapolation and physical-regime shifts. These findings suggest that scalable physical modeling may benefit from moving beyond single-inductive-bias formulations toward factorized operator representations that better reflect the heterogeneous organization of physical systems, accelerating the reliable deployment of machine learning for scientific computing and discovery.

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06.
arXiv (CS.AI) 2026-06-24

Toward Autonomous O-RAN: A Multi-Scale Agentic AI Framework for Real-Time Network Control and Management

Authors:
Hojjat Navidan↗Mohammad Cheraghinia↗Jaron Fontaine↗Mohamed Seif↗Eli De Poorter↗H. Vincent Poor↗Ingrid Moerman↗Adnan Shahid↗

arXiv:2602.14117v3 Announce Type: replace-cross Abstract: Open Radio Access Networks (O-RAN) promise flexible 6G network access through disaggregated, software-driven components and open interfaces, but this programmability also increases operational complexity. Multiple control loops coexist across the service management layer and RAN Intelligent Controller (RIC), while independently developed control applications can interact in unintended ways. In parallel, recent advances in generative Artificial Intelligence (AI) are enabling a shift from isolated AI models toward agentic AI systems that can interpret goals, coordinate multiple models and control functions, and adapt their behavior over time. This article proposes a multi-scale agentic AI framework for O-RAN that organizes RAN intelligence as a coordinated hierarchy across the Non-Real-Time (Non-RT), Near-Real-Time (Near-RT), and Real-Time (RT) control loops: (i) A Large Language Model (LLM) agent in the Non-RT RIC translates operator intent into policies and governs model lifecycles. (ii) Small Language Model (SLM) agents in the Near-RT RIC execute low-latency optimization and can activate, tune, or disable existing control applications; and (iii) Wireless Physical-layer Foundation Model (WPFM) agents near the distributed unit provide fast inference close to the air interface. We describe how these agents cooperate through standardized O-RAN interfaces and telemetry. Using a proof-of-concept implementation built on open-source models, software, and datasets, we demonstrate the proposed agentic approach in two representative scenarios: robust operation under non-stationary conditions and intent-driven slice resource control.

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07.
arXiv (CS.CL) 2026-06-18

Beyond Tokenization: Direct Timestep Embedding and Contrastive Alignment for Time-Series Question Answering

Authors:
Yafeng Wu↗Huu Hiep Nguyen↗Thin Nguyen↗Hung Le↗

Recent advances in large language models (LLMs) have given rise to time-series question answering (TSQA), which formulates time-series analysis as natural-language question answering. However, directly feeding raw numerical series into LLMs suffers from a tokenization bottleneck: Byte Pair Encoding fragments continuous values into unstable tokens whose embeddings lack meaningful metric structure, resulting in the loss of magnitude, scale, and trend information. Prior methods use patch-based encoders that split the series into fixed windows, locking in one granularity that breaks patterns and hides exact timesteps, through a separate module that rarely transfers across datasets with different lengths or sampling rates. To address this challenge, we propose CADE (Contrastive Alignment with Direct Embedding), a novel framework for TSQA built upon two key components: direct timestep embedding and semantic alignment. The proposed framework maps each timestep directly into the LLM embedding space through a point-wise linear encoder and MLP projector, preserving exact index-level access while eliminating the need for patching and padding. To further bridge the semantic gap between time-series and language representations, we introduce a novel one-directional supervised contrastive loss that aligns time-series embeddings with frozen class-name text anchors. Experimental results on the public Time-MQA benchmark demonstrate that our framework consistently improves performance across six TSQA tasks, outperforming both open-source and proprietary LLM baselines.

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08.
arXiv (CS.CL) 2026-06-16

Evaluating and Preserving Lexical Stress in English-to-Chinese Speech-to-Speech Translation

Authors:
Yuchen Song↗Xi Chen↗Mingze Li↗Satoshi Nakamura↗

Speech-to-speech translation (S2ST) systems have achieved impressive progress in semantic accuracy and speech naturalness. However, the cross-lingual transfer of lexical stress, a vital cue for emphasis and speaker intent, remains heavily underexplored, compounded by a lack of reliable automatic evaluation metrics for tonal languages like Chinese. We investigate English-to-Chinese S2ST stress transfer by constructing a stress-annotated Chinese dataset and an XLS-R-based Mandarin stress detector. Integrating this with the English EmphAssess system, we propose a novel objective metric for cross-lingual stress evaluation. Furthermore, we fine-tune CosyVoice3 to build a stress-aware S2ST system. Experiments demonstrate that our proposed S2ST architecture significantly outperforms existing systems in stress translation capability while maintaining competitive translation quality. Furthermore, our evaluation metric exhibits a strong correlation with human subjective judgments.

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

Label Shift Aware Adaptation for Online Zero-shot Learning with Contrastive Language-Image Pre-Training (CLIP)

Authors:
Pengxiao Han↗Changkun Ye↗Yanshuo Wang↗Jinguang Tong↗Miaohua Zhang↗Xuesong Li↗Jie Hong↗Lars Petersson↗

Vision-language models like Contrastive Language-Image Pre-Training (CLIP) have been extensively studied in data-scarce scenarios. A particularly challenging and realistic task in this area is online zero-shot learning with CLIP, where unknown test samples are predicted sequentially in random order by CLIP while keeping the feature extraction and model parameters fixed during the sequential inference phase. Most existing approaches in this setting address the problem by adapting representations online using incoming test samples, while neglecting the distribution of the data on which CLIP was initially trained. This mismatch can lead to degraded performance when the label distribution in the test data differs from that of the training domain. To address this gap, we propose Label Shift Aware (LSA), which formulates the online zero-shot classification task as a domain adaptation problem. Specifically, LSA adapts the predictions computed by CLIP, which was trained on an unknown source distribution, to a target distribution using only unlabeled test data, and applies label shift correction to mitigate the mismatch between the source and target domains. The extensive experiments across multiple datasets demonstrate that the proposed LSA consistently outperforms state-of-the-art online zero-shot learning methods based on CLIP.

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10.
arXiv (CS.AI) 2026-06-24

AutoSpec: Safety Rule Evolution for LLM Agents via Inductive Logic Programming

Authors:
Pingchuan Ma↗Zhaoyu Wang↗Zimo Ji↗Yuguang Zhou↗Zhantong Xue↗Zongjie Li↗Shuai Wang↗Xiaoqin Zhang↗

arXiv:2606.24245v1 Announce Type: cross Abstract: Large language model (LLM) agents increasingly automate complex tasks by integrating language models with external tools and environments. However, their autonomy poses significant safety risks: agents may execute destructive commands, leak sensitive data, or violate domain constraints. Existing safety approaches face a fundamental tradeoff: hand-crafted rules are interpretable but brittle, with overly conservative rules blocking safe operations (high false positives) while permissive rules miss unsafe behaviors (high false negatives). Neural classifiers lack the interpretability required for safety-critical deployments. We present AutoSpec, a framework that automatically evolves deployed expert-designed safety rules from user safe/unsafe annotations through counterexample-guided inductive synthesis (CEGIS) guided by inductive logic programming (ILP). Starting from the expert rules and a stream of annotated traces, AutoSpec iteratively evaluates rules, mines false-positive and false-negative counterexamples, uses ILP to learn which predicates discriminate them, generates candidate rule edits, and verifies candidates to select the best revision. The key insight is that ILP efficiently identifies predicates that appear frequently in false negatives but rarely in false positives (or vice versa), dramatically pruning the exponential search space of rule edits. This continues until convergence, producing interpretable rules that balance precision and recall. We evaluate AutoSpec on 291 execution traces spanning code execution and embodied agent domains. AutoSpec raises rule F1 to 0.98 and 0.93 across the two domains, achieving up to 94% false positive reduction while maintaining high recall, and converges within 4-5 iterations. The ILP-guided approach achieves up to 4.8x higher F1 than heuristic CEGIS. The learned rules are human-readable, auditable, and generalize to unseen scenarios.

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11.
arXiv (CS.CV) 2026-06-12

On Pitfalls of $RemOve-And-Retrain$: Data Processing Inequality Perspective

Authors:
Junhwa Song↗Keumgang Cha↗Junghoon Seo↗

The RemOve-And-Retrain (ROAR) benchmark is widely used to evaluate feature attribution methods, yet its validity remains underexplored from an information-theoretic perspective. We show that model- and data-agnostic post-processing of attribution maps (transformations that, by the data processing inequality, cannot add information about the decision function) can often improve ROAR scores. This means that an improved ROAR ranking is not, by itself, evidence that an attribution map carries more information about the model. We trace this failure mode to a bias toward spatially blurry masks. Experiments on CIFAR-10, SVHN, and CUB-200 show a consistent association between blurriness and ROAR performance, a pattern that also appears in the ROAD variant. We provide guidelines for more cautious removal-based benchmarking, with implications for validating mechanistic understanding of neural network internals.

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

Beyond Global Replanning: Hierarchical Recovery for Cross-Device Agent Systems

Authors:
Shu Yao↗Yuhua Luo↗Qian Long↗Jingru Fan↗Zhuoyuan Yu↗Yuheng Wang↗Lin Wu↗Yufan Dang↗Huatao Li↗Chen Qian↗

Real-world computer-use tasks often span multiple applications and devices, requiring agents to coordinate heterogeneous environments under dynamic runtime failures. Existing multi-device agent systems support task decomposition and cross-device assignment, but recovery remains largely coarse-grained: when execution fails, they typically retry the same strategy, reassign the subtask, or revise the global plan, without systematically modeling the device-local strategy space. This limits their ability to distinguish failures that can be repaired within the current device from those that require cross-device replanning. We propose H-RePlan, a hierarchical replanning framework for multi-device agents with unified API–CLI–GUI execution. H-RePlan equips each device with interchangeable execution strategies and separates device-local strategy recovery from orchestrator-level global replanning through a compact cross-layer failure abstraction. To evaluate this capability, we introduce HeraBench, a fault-injected benchmark that constructs cross-device workflows over Linux and Android devices and injects strategy- and device-level failures. Experiments show that H-RePlan substantially outperforms single-strategy and coarse-grained multi-device baselines, achieving higher completion, instruction adherence, and perfect-pass rates while reducing the token cost required for reliable end-to-end success. These results demonstrate that scope-aware hierarchical recovery is essential for robust multi-device agent execution.

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13.
arXiv (CS.CL) 2026-06-11

Dual-Stance Evaluation of Sycophancy: The Structure of Agreement and the Limits of Intervention

Authors:
Matthew James Buchan↗

Activation steering can shift LLM behaviour, but standard evaluations do not typically test whether a sycophancy-reduction direction also suppresses agreement with factually correct statements. We introduce dual-stance evaluation, which tests both stances of each topic, and apply it to centroid-difference steering on Llama-3-8B-Instruct. We find a dissociation: the model represents sycophantic and factual agreement in geometrically distinct subspaces, yet the steering direction projects equally onto both and cannot differentially target either. The direction accordingly reduces agreement with factually correct statements (e.g. that the Earth is round) as well as sycophantic ones. All other static properties of the two activation groups are matched, suggesting the behavioural dissociation arises from generation dynamics or from finer-grained structure that residual-stream analysis cannot resolve. The pattern illustrates a general gap: representations that are readable from activations may not be writable through them.

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14.
arXiv (CS.LG) 2026-06-18

Robust and Interpretable Adaptation of Equivariant Materials Foundation Models via Sparsity-promoting Fine-tuning

Authors:
Youngwoo Cho↗Seunghoon Yi↗Wooil Yang↗Sungmo Kang↗Young-woo Son↗Jaegul Choo↗Joonseok Lee↗Soo Kyung Kim↗Hongkee Yoon↗

arXiv:2606.18691v1 Announce Type: new Abstract: Pre-trained materials foundation models, or machine learning interatomic potentials, leverage general physicochemical knowledge to effectively approximate potential energy surfaces. However, they often require domain-specific calibration due to physicochemical diversity as well as mismatches between practical computational settings and those used in constructing the pre-training data. To address this, we propose a sparsity-promoting fine-tuning method that selectively updates model parameters by exploiting the structural properties of E(3)-equivariant materials foundation models. On energy and force prediction tasks across molecular and crystalline benchmarks, our method matches or surpasses full fine-tuning and equivariant low-rank adaptation while updating only $\sim$3~\% of parameters, and in some cases as little as $\sim$0.5~\%. Beyond energy and force calibration, we further demonstrate task generalizability by applying our method to magnetic moment prediction and magnetism-aware total energy modeling. Finally, analysis of sparsity patterns reveals physically interpretable signatures, such as enhanced $d$-orbital contributions in transition metal systems. Overall, our results establish sparsity-promoting fine-tuning as a flexible and interpretable method for domain specialization of equivariant materials foundation models.

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15.
arXiv (quant-ph) 2026-06-17

Impact of Network Constraints on Fault-Tolerant Distributed Quantum Computing

Authors:
Eneet Kaur↗Shahrooz Pouryousef↗Nitish Kumar Chandra↗Hassan Shapourian↗Jiapeng Zhao↗Ramana Kompella↗Reza Nejabati↗

arXiv:2606.17495v1 Announce Type: new Abstract: As we move towards scalable and modular quantum computing, quantum data centres become imperative. Existing analyses typically treat network constraints in isolation or through simplified models, leaving the interplay between error correction operations and communication resources underexplored. In this work, we present an end-to-end simulation framework that jointly models surface-code operations, internal QPU connectivity, and realistic network constraints including finite entanglement generation rates, limited communication qubits, and bandwidth contention, producing execution latency, from which logical error rate estimates are obtained. The framework is modular by design, allowing individual components such as routing heuristics, scheduling policies, and network topologies to be independently replaced. Numerical evaluation reveals distinct operating regimes in which the optimal resource allocation and code distance selection shift depending on the network characteristics. These results point to tradeoffs in the design of distributed quantum computing architectures that are not visible when computation and communication are modeled separately.

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

World Tracing: Generative Pixel-Aligned Geometry Beyond the Visible

Authors:
Hao Zhang↗Mohamed El Banani↗Jen-Hao Cheng↗Paul Zhang↗Yi Hua↗Ben Mildenhall↗Christoph Lassner↗Narendra Ahuja↗Gengshan Yang↗

Image-to-3D methods often trade off faithfulness and completeness: depth estimators are anchored to input pixels but stop at the visible surface, while image-to-3D models generate complete shapes that are often misaligned with the input. We introduce World Tracing, a generative pixel-aligned geometry representation that predicts 3D points aligned with observed pixels while completing geometry beyond the visible surface. For each input pixel, World Tracing predicts an ordered stack of camera-space 3D points, where the first layer represents the visible surface and subsequent layers represent front-to-back intersections with occluded surfaces. We instantiate this representation with a world-tracing diffusion transformer, WT-DiT, which treats multiple geometry layers as separate denoising tokens coupled through factorized and global attention. WT-DiT is trained with pixel-space flow matching and a mixed noise schedule that balances visible-surface reconstruction with occluded-geometry generation. World Tracing achieves strong performance on visible-surface reconstruction and complete geometry generation across object, scene, and dynamic benchmarks, outperforming both depth predictors and image-to-3D generators. It also preserves 2D-to-3D correspondence, enabling text-driven 3D scene editing, geometry-conditioned novel-view video synthesis, and training-free integration with textured-mesh generators.

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18.
arXiv (CS.LG) 2026-06-19

Advances in Scientific Machine Learning for Coupled Fluid Flow and Transport

Authors:
Gabriel F. Barros↗R\^omulo M. Silva↗Alvaro L. G. A. Coutinho↗

arXiv:2606.19562v1 Announce Type: new Abstract: This chapter reviews recent advances in Scientific Machine Learning (SciML) for modeling coupled fluid flow and transport phenomena governed by the incompressible Navier-Stokes and scalar transport equations. Such systems, found in applications like turbidity currents and thermal convection, feature strong nonlinear coupling and multiscale behavior that make high-fidelity simulations computationally expensive. To address this, the chapter surveys state-of-the-art SciML methods for building efficient surrogate models, including linear reduced-order techniques based on Singular Value Decomposition (such as Dynamic Mode Decomposition) and nonlinear neural network approaches like Physics-Informed Neural Networks (PINNs) and $\beta$-Variational Autoencoders ($\beta$-VAEs). It first covers the authors' work combining these models with High Performance Computing strategies, including Adaptive Mesh Refinement/Coarsening (AMR/C) and scientific floating-point data compression. It then presents two new contributions: surrogate modeling of turbidity currents via PINNs, and the extraction of disentangled nonlinear modes from thermal flows using $\beta$-VAEs. Governing equations and representative benchmarks, including lock-exchange flows and Rayleigh-Bénard convection, illustrate these methodologies. The chapter is intentionally long, covering both the mathematical and physical foundations of coupled fluid flow and the computational aspects of state-of-the-art modeling. Overall, it demonstrates how SciML enables fast, accurate approximations of complex coupled systems within the specific data regimes and modeling assumptions considered, while substantially reducing computational cost relative to full-order simulations. Broader capabilities such as real-time prediction and uncertainty quantification remain active research directions whose feasibility depends strongly on the problem at hand.

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

Remote sensing data imputation using deep learning for multispectral imagery

Authors:
Shuang Liu↗Fiona Johnson↗Rohitash Chandra↗

Remote sensing techniques have been increasingly utilised in aquatic applications in recent years. A common challenge in using optical satellite data is the presence of missing observations due to cloud cover. These data gaps can lead to missed detection of critical events, such as algal blooms, in lakes of high interest to water authorities. As a result, enhancing the completeness of optical satellite datasets is crucial for improving the monitoring and prediction of algal blooms. In this study, we compared a traditional data imputation method (i.e., linear interpolation) with deep learning models for reconstructing missing spectral bands across four lakes with historical records of algal blooms. The deep learning models adopted include CNN-based architectures (i.e., CNN, Inception Resnet, and Autoencoder) and CNN-LSTM-based architectures (i.e., CNN-LSTM, Resnet-LSTM, and Autoencoder-LSTM). Our results demonstrated that deep learning models substantially outperformed the baseline linear interpolation method in imputing spectral band values within artificially masked regions. Among these models, CNN delivered the best performance across most lakes. Furthermore, we evaluated the performance of algal bloom indices (i.e., Green/Red and NDCI) derived from the imputed imagery by comparing them with the observed data. Our results demonstrate that deep learning models are effective for imputing missing data in PlanetScope SuperDove imagery, enabling more reliable applications in water monitoring.

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20.
bioRxiv (Bioinfo) 2026-06-19

HTS-Oracle v2: Prospective AI-Guided Discovery and Experimental Validation of Small Molecule Modulators Across Multiple Targets

Authors:
Abdel-Rahman↗Gabr↗

High-throughput screening (HTS) remains the cornerstone of early-phase small molecule discovery yet consistently underperforms against immunotherapy targets, yielding validated hit rates below 0.1%. Here we introduce HTS-Oracle v2, which features rigorous cross-validation that ensures honest performance estimates. HTS-Oracle v2 was trained and validated across four clinically significant immune checkpoint targets (CD28, ICOS, LAG-3, and TIGIT) achieving ROC-AUC values of 0.968, 0.969, 0.875, 0.928 respectively under rigorous cross-validation. For prospective experimental validation, HTS-Oracle v2 was applied to an 8,960-compound Enamine Protein Mimetic Library, selecting only 25 compounds per target for experimental testing using temperature-related intensity change (TRIC) technology, a 99.7% reduction in screening burden. HTS-Oracle v2 identified 4, 5, 4, and 6 validated binders from 25 prospectively selected compounds per target, corresponding to validated hit rates of 16%, 20%, 16%, and 24%, respectively. Notably, 67-80% of all experimentally confirmed hits across the full 8,960-compound library were captured within just 25 model-selected compounds per target. For CD28, this represents a 28-fold improvement over HTS-Oracle v1 (239x versus 8.4x), establishing HTS-Oracle v2 as an efficient platform for AI-guided prospective hit discovery across immunotherapy targets.

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21.
arXiv (CS.CL) 2026-06-16

XAI-Grounded Explanation Generation for Speech Deepfake Detection with Training-Free Multimodal Large Language Models

Authors:
Yupei Li↗Qiyang Sun↗Xiaoliang Wu↗Chenxi Wang↗Berrak Sisman↗Bj\"orn W. Schuller↗

Speech deepfake detection (SDD) systems require trustworthy explanations for reliable decision-making. Existing explanation ways mainly fall into two categories. Traditional explainable AI (XAI), such as gradient-based attribution, produces low-level attribution signals tightly coupled with model decisions, and harder to be understood by human than natural language explanations. Meanwhile, large language model (LLM)-based explanation generation often produces generic and ungrounded descriptions due to the lack of heuristic evidence and task-specific supervision, stemming from limited grounded explanation datasets for SDD. We therefore propose a training-free explanation framework that integrates XAI evidence with multimodal LLMs to generate grounded and specific explanations. Using the PartialSpoof dataset, we construct a grounded explanation dataset and show that methods with XAI increase inside accuracy by over 45\%, verified through human evaluation and faithfulness checks.

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22.
arXiv (CS.CV) 2026-06-16

UniT: Unified Multimodal Chain-of-Thought Test-time Scaling

Authors:
Leon Liangyu Chen↗Haoyu Ma↗Zhipeng Fan↗Ziqi Huang↗Animesh Sinha↗Xiaoliang Dai↗Jialiang Wang↗Zecheng He↗Jianwei Yang↗Chunyuan Li↗Junzhe Sun↗Chu Wang↗…

Unified models can handle both multimodal understanding and generation within a single architecture, yet they typically operate in a single pass without iteratively refining their outputs. Many multimodal tasks, especially those involving complex spatial compositions, multiple interacting objects, or evolving instructions, require decomposing instructions, verifying intermediate results, and making iterative corrections. While test-time scaling (TTS) has demonstrated that allocating additional inference compute for iterative reasoning substantially improves language model performance, extending this paradigm to unified multimodal models remains an open challenge. We introduce UniT, a framework for multimodal chain-of-thought test-time scaling that enables a single unified model to reason, verify, and refine across multiple rounds. UniT combines agentic data synthesis, unified model training, and flexible test-time inference to elicit cognitive behaviors including verification, subgoal decomposition, and content memory. Our key findings are: (1) unified models trained on short reasoning trajectories generalize to longer inference chains at test time; (2) sequential chain-of-thought reasoning provides a more scalable and compute-efficient TTS strategy than parallel sampling; (3) training on generation and editing trajectories improves out-of-distribution visual reasoning. These results establish multimodal test-time scaling as an effective paradigm for advancing both generation and understanding in unified models.

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

Learn from Your Mistakes: Tree-like Self-Play for Secure Code LLMs

Authors:
Wenqi Chen↗Ziyan Zhang↗Bin Wang↗Lin Liu↗Hengheng Zhang↗Zhengsu Chen↗

arXiv:2606.03489v2 Announce Type: replace-cross Abstract: While Large Language Models (LLMs) excel in code generation, they remain prone to replicating subtle yet critical vulnerabilities endemic to their training data. Current alignment techniques, such as Supervised Fine-Tuning (SFT) and Reinforcement Learning (RL), typically apply coarse-grained optimization at the sequence level. This approach often fails to address the localized nature of security flaws, where a single incorrect token choice can compromise an entire program. To bridge this gap, we introduce Tree-like Self-Play (TSP), a framework that reframes secure code generation as a fine-grained sequential decision process. Unlike standard methods that blindly maximize likelihood, TSP constructs a decision tree where the model explores branching trajectories–generating both secure "golden paths" and vulnerable variants. By treating code generation as a self-play game, the model learns to strictly discriminate against its own localized errors. This provides a dense, on-policy learning signal that forces self-correction precisely at the critical decision nodes where vulnerabilities typically emerge. Our experiments demonstrate that TSP fundamentally enhances model reliability. In Python security benchmarks, TSP boosts CodeLlama-7B's pass rate (SPR@1) to 75.8%, significantly outperforming SFT (57.0%) and unstructured self-play baselines. Crucially, TSP induces robust out-of-distribution generalization: the model not only reduces vulnerabilities in unseen categories (CWEs) by 24.5% but also successfully transfers security principles learned from C/C++ to diverse languages, including Python, Go, and JavaScript. This suggests that TSP does not merely memorize patches, but internalizes abstract, language-agnostic security logic.

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24.
arXiv (CS.AI) 2026-06-18

PSyGenTAB: A Privacy-Preserving Framework for Synthetic Clinical Tabular Data Generation via Constrained Optimization

Authors:
Arshia Ilaty↗Hossein Shirazi↗Manasi Chitale↗Kedar Hegde↗Dhanalakshmi Ramesh↗Rashmi S. Manjunath↗Amir Rahmani↗Hajar Homayouni↗

arXiv:2606.18518v1 Announce Type: cross Abstract: The development of medical AI is constrained by limited access to high-quality clinical data due to institutional silos and strict privacy regulations such as HIPAA and GDPR. Synthetic data generation offers a potential solution, but existing methods lack principled mechanisms to explicitly manage the privacy-utility trade-off, often degrading clinically meaningful patterns or risking patient re-identification. We present PSyGenTAB, a privacy-preserving generative framework that formulates synthetic healthcare data generation as a constrained optimization problem solved using the Augmented Lagrangian Method. By embedding configurable privacy constraints directly into model training, PSyGenTAB enforces minimum privacy thresholds while maximizing clinical data utility. Across multiple clinically motivated benchmarks, PSyGenTAB preserves inter-feature clinical relationships and minority-class diagnostic patterns essential for reliable health AI. Downstream evaluation using Train-on-Synthetic, Test-on-Real and Train-on-Real, Test-on-Synthetic protocols shows that models trained on synthetic data achieve performance comparable to those trained on real patient records. Privacy auditing further demonstrates reduced exact record reproduction and strong resilience to membership inference attacks. These results establish PSyGenTAB as a principled framework for balancing privacy protection and clinical utility in synthetic healthcare data, supporting secure cross-institutional AI development.

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25.
arXiv (CS.AI) 2026-06-17

EAGG: Embodiment-Aligned Grasp Generation via Geometry-Aware Graph Conditioning

Authors:
Wanhao Niu↗Qiyan Ke↗Yuan Sun↗Hao Sun↗Jie Xu↗Muyuan Ma↗Ruiqi Hu↗Fuchun Sun↗

arXiv:2606.18092v1 Announce Type: cross Abstract: Cross-end-effector grasp generation seeks a unified model that generalizes across objects and across embodiments ranging from parallel grippers to dexterous end effectors. Existing grasp generators are typically designed for a fixed embodiment or encode embodiment identity with a static descriptor, which weakens transfer when topology, actuation coupling, and contact geometry differ substantially. We present EAGG, an embodiment-aligned grasp generator that represents each embodiment with a topology-aware end-effector graph and an embodiment-specific low-dimensional end-effector control space. A frozen end-effector-cognition backbone converts the current articulated state into geometry-aware tokens that act as a reusable morphology prior, and iterative geometry injection refreshes these tokens throughout sampling so that conditioning remains synchronized with the evolving end-effector geometry. On the MultiGripperGrasp benchmark, EAGG reaches 56.17% average success across six training end effectors, remaining within 1.10 percentage points of specialized training while preserving transfer to finetuning and zero-shot end effectors. Iterative geometry injection further reduces the pooled median contact distance from 0.239 cm to 0.189 cm. These results show that cross-end-effector grasp generation is strengthened by aligning embodiment structure inside a shared generator rather than suppressing embodiment differences. Code is available at https://github.com/wanhaoniu/EAGG.

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