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

ROSA-TFormer: A Radar-Optical Sensor-Aware Temporal Transformer for Pinus sylvestris Plantation Classification in Northern Shaanxi Using GEE-Derived Sentinel-1/2 Time Series

Authors:
Nengbo Zhang↗Chang sheng↗

Accurate identification of Pinus sylvestris var. mongolica plantations is important for monitoring afforestation quality and ecological restoration in northern Shaanxi. This paper proposes ROSA-TFormer, a radar-optical sensor-aware temporal Transformer for P. sylvestris classification using Sentinel-1/2 time-series data generated on Google Earth Engine. The model integrates separate SAR and optical embedding branches, a sensor-aware gate, and temporal attention pooling to capture multi-source seasonal features. Experiments on monthly and half-month point-level datasets show that ROSA-TFormer achieves strong classification performance, with 99.67% overall accuracy, 99.56% macro F1, and 98.91% P. sylvestris F1 on the HalfMonth-dataBig dataset. Spatial block validation and ablation results further indicate the effectiveness of radar-optical temporal fusion and sensor-aware modeling. The results demonstrate the potential of ROSA-TFormer for point-level P. sylvestris plantation classification, while broader wall-to-wall validation remains necessary.

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03.
arXiv (CS.AI) 2026-06-11

CoVar: Confidence-Variance-Guided Pseudo-Label Selection for Semi-Supervised Learning

Authors:
Jinshi Liu↗Lei He↗Pan Liu↗

arXiv:2601.11670v3 Announce Type: replace-cross Abstract: Pseudo-label selection in semi-supervised learning is commonly driven by maximum-confidence thresholds, yet confidence alone can be unreliable under model overconfidence and class imbalance. We propose CoVar, a confidence–variance framework that assesses pseudo-label reliability by jointly modeling Maximum Confidence (MC) and Residual-Class Variance (RCV). Starting from entropy minimization, we derive a second-order cross-entropy approximation showing that low-loss pseudo-labels are favored when MC is high and RCV is low, with a confidence-dependent penalty that becomes stronger for near-certain predictions. Based on this criterion, CoVar embeds predictions into a two-dimensional confidence–variance space and uses SVD-based spectral relaxation to separate reliable and unreliable predictions without hand-tuned confidence thresholds. Cluster-wise Gaussian weighting then converts this separation into per-sample training weights. The resulting weights can be integrated into existing semi-supervised segmentation and classification pipelines during training and introduce no inference-time overhead. Experiments on PASCAL VOC 2012, Cityscapes, CIFAR-10, CIFAR-100, SVHN, and STL-10 show clear gains on VOC and Cityscapes under matched backbones, as well as competitive or improved error rates on standard classification benchmarks. These results indicate that residual-class dispersion provides a useful signal complementary to confidence for robust pseudo-label selection.

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

Deep Unfolded Latent Optimally Partitioned-l2/l1 Networks for Data-driven Block-Sparse Recovery

Authors:
Takanobu Furuhashi↗Hidekata Hontani↗Qibin Zhao↗Tatsuya Yokota↗

arXiv:2606.12740v1 Announce Type: new Abstract: The convex Latent Optimal Partition (LOP)-l2/l1 approach enables block-sparse signal recovery with unknown partitions but relies on manual hyperparameter tuning. Additionally, numerical instability in differentiating its proximal operator prevents its automatic parameter tuning via Deep Unfolding (DU). To address these limitations, we propose two architectures: a stable framework utilizing implicit differentiation and a flexible variant leveraging Deep Weight Factorization (DWF). The DWF-based approach also supports nonconvex smooth data fidelity terms. Numerical experiments demonstrate that DU-LOP-l2/l1 yields competitive performance and high resilience against impulsive noise.

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05.
arXiv (CS.CV) 2026-06-11

Benchmarking Cross-Domain Audio-Visual Deception Detection

Authors:
Xiaobao Guo↗Zitong Yu↗Nithish Muthuchamy Selvaraj↗Bingquan Shen↗Adams Wai-Kin Kong↗Alex C. Kot↗

Automated deception detection is crucial for assisting humans in accurately assessing truthfulness and identifying deceptive behavior. Conventional contact-based techniques, like polygraph devices, rely on physiological signals to determine the authenticity of an individual's statements. Nevertheless, recent developments in automated deception detection have demonstrated that multimodal features derived from both audio and video modalities may outperform human observers on publicly available datasets. Despite these positive findings, the generalizability of existing audio-visual deception detection approaches across different scenarios remains largely unexplored. To close this gap, we present the first cross-domain audio-visual deception detection benchmark, that enables us to assess how well these methods generalize for use in real-world scenarios. We used widely adopted audio and visual features and different architectures for benchmarking, comparing single-to-single and multi-to-single domain generalization performance. To further exploit the impacts using data from multiple source domains for training, we investigate three types of domain sampling strategies, including domain-simultaneous, domain-alternating, and domain-by-domain for multi-to-single domain generalization evaluation. We also propose an algorithm to enhance the generalization performance by maximizing the gradient inner products between modality encoders, named ``MM-IDGM". Furthermore, we proposed the Attention-Mixer fusion method to improve performance, and we believe that this new cross-domain benchmark will facilitate future research in audio-visual deception detection.

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

Experimental Observation of Dynamical Phase Transitions in a Dephased Photonic Quantum Walk

Authors:
Xiaojian Huang↗Lei Xiao↗Bingzi Huo↗Xiaowei Wang↗Stefano Longhi↗Peng Xue↗

arXiv:2606.15935v1 Announce Type: new Abstract: Dynamical phase transitions in open quantum systems govern how non-equilibrium states relax toward a stationary state. We study these transitions experimentally using a discrete-time photonic quantum walk on a three-node graph. A tunable synthetic gauge flux and calibrated dephasing allow us to control time-reversal symmetry and the detailed balance properties of the effective Markovian dynamics. With detailed balance, we observe a first-order dynamical phase transition marked by a crossing of real Liouvillian eigenvalues. When detailed balance is broken, we observe a second-order dynamical phase transition at an exceptional point where eigenvalues and eigenvectors coalesce. By progressively reducing the dephasing strength, we track the crossover toward the quantum-coherent regime and determine that the transitions persist down to a finite threshold. Our results link Liouvillian spectral topology to relaxation criticality and demonstrate a controllable platform for engineered dissipative dynamics.

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07.
arXiv (quant-ph) 2026-06-16

Classical Explanations in (and of) General Probabilistic Theories

Authors:
John Harding↗Alex Wilce↗

arXiv:2603.05627v2 Announce Type: replace Abstract: We introduce a notion of the ``explanation" of one (generalized) probabilistic model by another as particular kind of span in the category $\Prob$ of probabilistic models and morphisms. We show that explanations compose under a standard pullback construction (notwithstanding that $\Prob$ does not support arbitrary pullbacks). We then show that every locally-finite probabilistic model has a canonical, sharp classical explanation. The construction is functorial, so every locally-finite probabilistic theory has a canonical, sharp classical (though of course, usually non-local) representation.

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

Agentic Software: How AI Agents Are Restructuring the Software Paradigm

Authors:
Zhenfeng Cao↗

arXiv:2606.05608v2 Announce Type: replace-cross Abstract: For over half a century, software engineering has operated on a foundational premise: human engineers decompose problems, encode decision logic into static code, and manually adapt that code as requirements evolve. This paper argues that the emergence of AI agents – systems where large language models serve as the primary reasoning engine, dynamically generating and discarding code as an instrumental resource – constitutes a fundamental restructuring of what software is, not an incremental tool improvement. We formalize the distinction between traditional deterministic software and agentic software: in the former, code is the carrier of pre-written decision logic; in the latter, the agent itself is the software, and its decision logic is generated at runtime. We trace the historical arc from licensed software to SaaS to Agent-as-a-Service (AaaS), showing that each shift transferred additional complexity away from end-users – with the agentic shift transferring not just operational complexity but decision-making complexity itself. We introduce Agentic Engineering as an expansion of the software engineering discipline into a new paradigm, distinct in its core object of study (agent systems rather than static source code), its control model (LLM-driven rather than human-predefined), and its human role (intent architect rather than code author). Through analysis of recent benchmark evidence including SWE-bench Verified, EvoClaw, and LangChain's multi-agent coordination studies, we demonstrate both the transformative potential of the agentic paradigm and its current limitations. We conclude with a four-stage roadmap toward self-evolving agent ecosystems and concrete recommendations for practitioners navigating this transition.

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09.
arXiv (quant-ph) 2026-06-17

Full-state information-disturbance tradeoff for direction estimation with antiparallel spin-coherent pairs

Authors:
Massimiliano F. Sacchi↗

arXiv:2606.18040v1 Announce Type: new Abstract: We determine the optimal information–disturbance tradeoff for estimating an unknown spatial direction encoded in two antiparallel spins. Rotational covariance reduces the optimization over all instruments to a finite-dimensional Choi problem: a positive seed operator obeys one trace constraint for each irreducible sector of the input representation, while both the directional score and the operation fidelity are linear functionals of this seed. For two antiparallel spin-$1/2$ particles, whose physical representation decomposes as $0\oplus1$, we derive the two-multiplier dual problem and characterize the optimal instrument from the kernel vectors of the dual slack operator. The optimal operation is a covariant filter with scalar–vector coherence and is generally not a convex interpolation between the identity channel and a measure-and-reprepare strategy. At maximum information we recover the Gisin–Popescu score, but the least disturbing output state is optimized independently, giving a smaller disturbance than both the parallel-spin benchmark and antiparallel measure-and-reprepare. We also formulate the parallel benchmark and, as a central extension of the method, treat antiparallel spin-coherent states of arbitrary spin $j$. In this case the signal coherently occupies all sectors $\ell=0,\ldots,2j$ of $j\otimes j$, the endpoint information is governed by nearest-neighbor sector coherences, and the endpoint disturbance is obtained from an explicit finite block-diagonal eigenvalue problem.

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10.
arXiv (CS.LG) 2026-06-16

libhmm: A Modern C++20 Library for Hidden Markov Models with Correct MLE Emission M-Steps

Authors:
Gary Wolfman↗

arXiv:2605.29208v2 Announce Type: replace-cross Abstract: We describe libhmm, a C++20 library for Hidden Markov Model parameter estimation, sequence decoding, and model selection. libhmm addresses two gaps in existing software: the absence of a well-maintained, zero-dependency C++ HMM library suitable for embedding in production systems, and the widespread use of method-of-moments (MOM) approximations in the emission distribution M-step of the Baum-Welch algorithm. The library implements correct maximum likelihood estimators for sixteen scalar emission distributions, including an ECME algorithm for the location-scale Student-t distribution, Newton-Raphson maximization for Gamma, Beta, Weibull, and Negative Binomial distributions, and the von Mises distribution for circular data. All forward-backward and Viterbi calculations operate in full log-space. SIMD acceleration is provided for AVX-512, AVX2, SSE2, and ARM NEON via compile-time dispatch with scalar fallback. Version 4 adds multivariate observation support via the BasicHmm template, with three multivariate emission families (diagonal Gaussian, full-covariance Gaussian, and independent components) each with correct weighted MLE M-steps. Python bindings are available via the companion package pylibhmm. We compare libhmm against established C and C++ HMM libraries and against published R reference packages on seven real-data benchmarks, and discuss the architectural tradeoffs made in the design.

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11.
arXiv (CS.LG) 2026-06-19

FloatDoor: Platform-Triggered Backdoors in LLMs

Authors:
Nils Loose↗Jonas Sander↗Felix M\"achtle↗Thomas Eisenbarth↗

arXiv:2606.19535v1 Announce Type: cross Abstract: Large language models (LLMs) are increasingly deployed in sensitive settings such as software engineering, where their outputs directly shape downstream artifacts. Recent work has shown that an identical model can produce measurably different outputs depending on the deployment platform, a consequence of non-associative floating-point arithmetic and divergent kernel implementations. We study the security implications of this platform-dependent variability and uncover a novel attack surface on LLM deployments. We introduce FloatDoor, the first input-independent, platform-triggered backdoor attack against generative LLMs. The compromised model exhibits adversary-chosen behavior when served on a target platform and is otherwise benign. FloatDoor is realized through two lightweight LoRA adapters, one that amplifies inter-platform numerical divergence and one that binds the resulting platform signature to a malicious downstream task, while leaving aggregate model utility largely intact. FloatDoor exploits a pronounced time-of-check, time-of-use gap between model auditing and serving. We demonstrate FloatDoor on Qwen3-4B across a broad range of deployment targets, including NVIDIA GPUs, Google TPUs, AWS Graviton, and Alibaba Yitian-710. As a final case study, we show that FloatDoor reliably induces exploitable code vulnerabilities on a chosen target platform. Our results establish a new class of attacks on LLM deployments and underscore the pressing need for trusted model supply chains in sensitive, LLM-powered applications.

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

A Layered Security Framework Against Prompt Injection in RAG-Based Chatbots

Authors:
Gulshan Saleem↗Nisar Ahmed↗Muhammad Imran Zaman↗Ali Hassan↗

Prompt injection is ranked as the most critical vulnerability in large language model (LLM) deployments by the OWASP Top 10 for LLM Applications, yet existing defenses operate at isolated pipeline stages and remain incomplete. Input filters cannot inspect retrieved documents, while output monitors cannot prevent malicious payloads from reaching the model. Consequently, retrieval-augmented generation (RAG) chatbots remain vulnerable to indirect injection, where a poisoned knowledge-base document compromises every user whose query retrieves it. We present a three-layer framework that intercepts both direct and indirect prompt injection throughout the inference pipeline. Layer 1 screens user input using a rule-based pattern library and a fine-tuned semantic anomaly classifier. Layer 2 enforces a provenance-based instruction hierarchy during context assembly, preventing retrieved content from overriding operator policy. Layer 3 audits model output using a policy rule engine and semantic drift detector before delivery. A continuous audit loop aggregates structured logs and supports retraining to adapt the classifier to emerging attack patterns. The framework is model-agnostic and deploys as middleware without modifying the underlying LLM. Evaluation on 5,080 samples across GPT-4o, Llama 3, and Mistral 7B shows that the framework reduces Attack Success Rate (ASR) from 71.4\% to 11.3\%, outperforming the best single-layer baseline by 27.3 percentage points and a published guardrail system by 23.8 percentage points, while maintaining a 4.8\% false positive rate and a median latency overhead of 61.2 ms. Ablation studies confirm that all three layers provide complementary protection and that their combined effect exceeds the sum of individual contributions.

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

An Electric Potential-Augmented Benchmark Dataset for Physics-Guided Image Reconstruction of Electrical Capacitance Tomography

Authors:
Xinqi Zhang↗Qiming Ma↗Lihui Peng↗

While deep learning has significantly advanced image reconstruction of Electrical Capacitance Tomography (ECT), most data-driven methods map directly between capacitance and permittivity distribution, treating the sensor as a black box. This overlooks the electric potential field – the fundamental physical link governing the nonlinear and ill-posed ``soft-field'' effect. To address this, we propose an electric potential-augmented ECT benchmark dataset designed to explicitly integrate latent physics behind ECT into the learning process. Generated via a COMSOL-MATLAB pipeline for an eight-electrode sensor as an example, the dataset comprises 20,000 randomized samples across four typical flow patterns. Crucially, alongside the conventional capacitance vectors and permittivity distributions depicted as images, each sample preserves eight excitation-wise full-field potential maps. Beyond data release, we provide illustrative evaluation protocols for both forward and inverse problems of ECT. Through comprehensive testing on both in-distribution (IID) and out-of-distribution (OOD) scenarios, we systematically demonstrate how the inclusion of electric potential maps enhances modeling accuracy and robustness. Fundamentally, the explicit inclusion of latent field information significantly lowers the barrier to integrating physical laws into ECT modeling, thereby establishing a standardized foundation for future physics-guided machine learning of ECT image reconstruction.

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14.
bioRxiv (Bioinfo) 2026-06-16

Super Learner Ensemble Modeling of CPTAC Proteomic Data for Survival Prediction in Head and Neck Squamous Cell Carcinoma

Authors:
Park↗Lee↗Oh↗E. J↗Tham↗Ahn↗

Survival analysis in head and neck squamous cell carcinoma (HNSCC) is traditionally performed using Cox proportional hazards models, alongside some exploration into black-box machine learning methods. The Super Learner (SL) algorithm addresses this model selection dilemma by combining diverse candidate algorithms into a weighted ensemble to perform comparably to the best candidate method. This study evaluates the performance of SL in HNSCC. Proteomic features as well as clinical covariates from 96 CPTAC HNSCC samples were modeled with three candidate algorithms (Cox LASSO, Cox Ridge, and Random Survival Forest) as well as the ensemble SL method. Models were optimized via Uno's time-dependent Concordance Index (C-index) and tested at 1- and 3-year time horizons using 2000 bootstrap resamples. The Cox Ridge regression model achieved the highest predictive accuracy among the four total methods. However, the SL demonstrated stable performance over both time horizons (1-year C-index: 0.985; 3-year C-index: 0.960). Variable importance analysis of the Cox Ridge model successfully identified malignant proteins (ATR, MAML1, MIEN1) alongside novel potential prognostic indicators (ZNF800, KERA). This analysis emphasizes the statistical necessity for larger cohorts for ensemble learning, while providing a benchmark of proteomic indicators in HNSCC.

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15.
arXiv (CS.AI) 2026-06-19

Protein Representation Learning with Secondary-Structure and Energy-Filtered Hydrogen-Bond Graphs

Authors:
Mohamed Mouhajir↗Limei Wang↗El Houcine Bergou↗Hajar El Hammouti↗Lamiae Azizi↗Dongqi Fu↗

arXiv:2606.19374v1 Announce Type: cross Abstract: Graph-based representations are widely used in protein modeling, yet many existing approaches rely primarily on sequence adjacency or geometric proximity, which only partially reflect the principles governing protein folding. Proteins instead adopt complex three-dimensional conformations organized around secondary structure elements, such as $\alpha$-helices and $\beta$-sheets, which encode recurring local motifs and stabilizing hydrogen-bond interactions. In this work, we introduce a secondary-structure-aware graph neural network for protein representation learning. Residue-level node representations are augmented with secondary structure assignments, and graph edges are constructed from hydrogen-bond interactions filtered by their energetic strength. This design enables the model to capture both local structural context and long-range couplings that are central to protein stability and function. We evaluate the proposed approach on commonly used protein benchmarks and observe consistent improvements over existing graph-based methods. In addition, the resulting graph representations offer enhanced biological interpretability, as the learned connectivity aligns with established structural motifs. These findings suggest that incorporating secondary structure and energy-filtered hydrogen-bond topology provides an effective inductive bias for protein representation learning. The code is released at https://github.com/mohamedmohamed2021/SSProNet

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

NTIRE 2025 Challenge on Image Super-Resolution (x4): Methods and Results

Authors:
Zheng Chen↗Kai Liu↗Jue Gong↗Jingkai Wang↗Lei Sun↗Zongwei Wu↗Radu Timofte↗Yulun Zhang↗Xiangyu Kong↗Xiaoxuan Yu↗Hyunhee Park↗Suejin Han↗…

This paper presents the NTIRE 2025 image super-resolution ($\times$4) challenge, one of the associated competitions of the 10th NTIRE Workshop at CVPR 2025. The challenge aims to recover high-resolution (HR) images from low-resolution (LR) counterparts generated through bicubic downsampling with a $\times$4 scaling factor. The objective is to develop effective network designs or solutions that achieve state-of-the-art SR performance. To reflect the dual objectives of image SR research, the challenge includes two sub-tracks: (1) a restoration track, emphasizes pixel-wise accuracy and ranks submissions based on PSNR; (2) a perceptual track, focuses on visual realism and ranks results by a perceptual score. A total of 286 participants registered for the competition, with 25 teams submitting valid entries. This report summarizes the challenge design, datasets, evaluation protocol, the main results, and methods of each team. The challenge serves as a benchmark to advance the state of the art and foster progress in image SR.

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

FoundCause: Causal Discovery with Latent Confounders from Observational Data

Authors:
Patrick Bl\"obaum↗Krishnakumar Balasubramanian↗Shiva Prasad Kasiviswanathan↗

arXiv:2606.17516v1 Announce Type: cross Abstract: Causal discovery from observational data remains challenging due to the need to recover directed structure and latent confounding without interventions. We propose FoundCause, an amortized causal discovery model trained entirely on synthetic data that maps datasets directly to causal graphs in a single forward pass. By learning from large collections of simulated structural causal models, FoundCause captures transferable statistical patterns that generalize beyond individual datasets. The architecture incorporates several key inductive biases for causal discovery. It uses a permutation-invariant transformer encoder with alternating attention over samples and variables to jointly model cross-variable dependence and per-variable distributions. Pairwise statistical features derived from classical asymmetry measures are injected through statistics-conditioned attention, guiding the model toward known causal signals. A factorized decoder separates edge existence from direction, while a triangular refinement module enables reasoning over higher-order causal motifs such as chains and colliders. In addition, a dedicated confounder module based on learnable latent tokens explicitly models hidden common causes, and the model explicitly handles missing data via its masked input representation. To our knowledge, FoundCause is the first amortized causal discovery approach to explicitly model latent confounding. FoundCause outperforms 11 classical non-amortized methods (e.g., PC, GES, NOTEARS-style optimization) and 4 amortized causal discovery methods on 15 real-world datasets, achieving +9.6% improvement in $F_1$, +1.2% in AUROC, and an 18.9% reduction in structural Hamming distance relative to the strongest non-amortized methods, while performing inference in a single forward pass.

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

Probabilistic Salary Prediction with Graph Attention Networks and a Mixture Density Network

Authors:
Zhipei Qin↗Mohammad Shokri↗N. van Weeren↗F. W. Takes↗

arXiv:2606.11663v1 Announce Type: cross Abstract: Accurate salary prediction is critical for bridging the information gap between employers and job seekers in modern labor markets. Existing approaches predominantly yield a single point estimate and treat job attributes such as location, occupation, and industry as independent categorical features, ignoring both the inherent uncertainty and multi-modality of real-world compensation data and the rich hierarchical and semantic-similarity relationships that govern pay norms. In this paper we propose GAT-MDN, a unified framework that addresses both limitations simultaneously. For each of the three attribute domains we construct a domain-specific graph whose edges encode (i) hierarchical parent-child containment and (ii) weighted similarity links derived from a pre-trained Sentence-Transformer. Parallel Graph Attention Networks (GATs) with edge-feature-aware attention learn rich, context-sensitive node representations from these multi-relational graphs. A priority-based hierarchical selection module then assembles a composite feature vector that gracefully handles missing or coarse attributes, and a Mixture Density Network (MDN) head maps this vector to the parameters of a Gaussian Mixture Model (GMM), yielding a full conditional salary distribution. Extensive experiments on a real-world Dutch job-posting dataset of over 1 million records demonstrate that GAT-MDN significantly outperforms a non-graph MLP-MDN baseline in both Negative Log-Likelihood (NLL) and Mean Squared Error (MSE).

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19.
arXiv (CS.AI) 2026-06-15

DIFF-ERO: A Conformance-Aware Loss for Deep Learning in Process Mining

Authors:
Johannes De Smedt↗Jari Peeperkorn↗Artem Polyvyanyy↗Jochen De Weerdt↗

arXiv:2606.14283v1 Announce Type: cross Abstract: Deep learning has driven many recent advances in process analytics, especially for predictive and prescriptive monitoring. However, standard objectives such as cross-entropy optimize local next-step likelihoods and only implicitly capture control-flow structure. As a result, models can achieve high token-level accuracy while permitting imprecise global behaviour. We introduce DIFF-ERO, a conformance-aware loss function for deep learning models on process data. DIFF-ERO is a differentiable formulation of entropy-based stochastic conformance that incorporates control-flow information during training. Our approach constructs batch-level stochastic transition matrices with soft edge memberships, allowing structural precision and recall signals to directly inform backpropagation. The loss is model-agnostic and can be applied whenever the final representation parametrizes stochastic transitions. We instantiate DIFF-ERO in transformer encoder-decoder pipelines for next-activity prediction and use it jointly with cross-entropy to analyse its theoretical components with respect to convergence. Across benchmarks comparing other loss functions and targets, DIFF-ERO shows improved predictive performance where structure matters most while maintaining parity elsewhere. At the same time, the learned stochastic automaton converges towards the structural ground truth, indicating that the network internalizes process model structure.

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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.LG) 2026-06-19

Linear Mode Connectivity under Data Shifts for Deep Ensembles of Image Classifiers

Authors:
C. Hepburn↗T. Zielke↗A. P. Raulf↗

arXiv:2511.04514v2 Announce Type: replace Abstract: The phenomenon of linear mode connectivity (LMC) links several aspects of deep learning, including training stability under noisy stochastic gradients, the smoothness and generalization of local minima (basins), the similarity and functional diversity of sampled models, and architectural effects on data processing. In this work, we experimentally study LMC under data shifts and identify conditions that mitigate their impact. We interpret data shifts as an additional source of stochastic gradient noise, which can be reduced through small learning rates and large batch sizes. These parameters influence whether models converge to the same local minimum or to regions of the loss landscape with varying smoothness and generalization. Although models sampled via LMC tend to make similar errors more frequently than those converging to different basins, the benefit of LMC lies in balancing training efficiency against the gains achieved from larger, more diverse ensembles. Code and supplementary materials are available at https://github.com/DLR-KI/LMC. This work has been submitted to the IEEE for possible publication. Copyright may be transferred without notice, after which this version may no longer be accessible.

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22.
medRxiv (Medicine) 2026-06-22

Multisite Real-World Validation of an Electronic Health Record-Integrated Generative Artificial Intelligence Tool for Venous Thromboembolism Risk Stratification

Authors:
Baughman↗D. J↗Liu↗Jee↗Young↗Knight↗A. M↗Davis↗Yegnasubramanian↗Najjar↗Whitbread↗J. J↗…

Background: Guiding risk-appropriate inpatient thromboprophylaxis requires venous thromboembolism (VTE) risk stratification; however, reliable risk determination remains inconsistent in routine care. Health systems increasingly pilot artificial intelligence (AI) tools, yet few studies demonstrate rigorous evaluation in the context of a learning health system (LHS). We evaluated the performance of a pilot electronic health record (EHR)-integrated generative AI (GenAI) system, inHealth General Reasoner (iHGR), for VTE risk stratification versus clinician order set classifications and physician-adjudicated chart review. Methods: This multisite retrospective validation study included adult inpatient admissions at Johns Hopkins Medicine between June 21, 2025, and Dec 18, 2025 (checklist-based order set from June 21, 2025 - November 19, 2025, and clinician judgement-based order set from November 29 - December 18, 2025). From 758 eligible admissions, we randomly sampled 500 balanced by site and order set periods. iHGR and clinician-selected order set classifications were compared with the reference standard (RS). Primary outcomes were iHGR sensitivity and specificity. Secondary analyses compared the order sets with the same RS to evaluate workflow comparators and error patterns. Results: iHGR achieved 81.8% sensitivity (95% CI 77.3-85.6) and 70.9% specificity (63.6-77.3). The checklist-based order set had 61.3% sensitivity (53.7-68.5) and 86.2% specificity (77.4-91.9). The clinician judgement-based order set had 78.1% sensitivity (71.3-83.7) and 65.4% specificity (54.3-75.0). False-negative iHGR classifications were associated with missed narrative risk factors. Conclusion: iHGR showed higher sensitivity for VTE risk than checklist-based order sets and clinician judgement without introducing systematic bias. In silico evaluation of pilot AI systems within LHSs can identify clinically important performance trade-offs and implementation targets before operational scale-up. Narrative clinical data abstraction remained a key limitation, supporting the use of GenAI to support rather than supplant clinician judgement.

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

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

Authors:
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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24.
arXiv (CS.CL) 2026-06-16

When Do LLMs Reason? A Dynamical Systems View via Entropy Phase Transitions

Authors:
Wei Xia↗Haoqing Wang↗Zhi-Hong Deng↗Yehui Tang↗

Chain-of-thought (CoT) reasoning has become the default strategy for enhancing LLM capabilities, yet its application raises a fundamental question: when is explicit reasoning actually beneficial? Empirical evidence reveals a striking paradox: CoT often provides marginal or even negative gains on factual and open-ended tasks while multiplying token consumption. In this work, we show that LLM reasoning is not a static property of tasks or models, but a dynamic decoding state that emerges during generation. Through systematic analysis, we find early-stage entropy dynamics provide a reliable signal of this state: tasks benefiting from CoT exhibit consistent entropy reduction, while others display unstable or increasing patterns. This behavior can be interpreted as a phase-transition-like shift from a high-entropy exploratory regime to a low-entropy structured reasoning regime. Based on these insights, we propose EDRM (Entropy Dynamics-based Reasoning Manifold), a lightweight and training-free routing framework that leverages early decoding entropy to adaptively select inference strategies. EDRM embeds entropy trajectories into a compact and interpretable manifold representation, enabling both zero-shot deployment and fine-grained instance-level adaptation. Across 15 benchmarks and 4 LLMs of varying scales and architectures, EDRM consistently outperforms static baselines. At the dataset level, EDRM achieves 41–55\% token reduction while improving accuracy with as few as 50 calibration samples. At the instance level, it further improves accuracy by up to 4.7\% while maintaining 27–45\% token savings. These results suggest that reasoning should be invoked selectively rather than by default, and demonstrate the effectiveness of entropy-driven decoding control for efficient and adaptive LLM inference.

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25.
arXiv (CS.CL) 2026-06-15

Indirect Computing Model with Indirect Formal Method

Authors:
Xiaohui Zou↗

This paper,from the perspective of a collaborative intelligent computing system formed by combining human-computer interface and collaborative computing programs, discusses the principles of optimized cloud computing technology supported by the combination of an indirect computing model and an indirect formal method. On the basis of systematically reviewing the influence of previous theoretical achievements Turing's computability theory,Kleene's formal theory of small strings,von Neumann's digital computer architecture and Turing's hypothesis on AI judgment on the mainstream general-purpose digital computer paradigm,the author focuses on introducing an indirect computing model and an indirect formal theory compatible with both large and small strings. Using Chinese information data as an example,the design concept of a collaborative intelligent computing system prototype is presented. The significance is that this achievement facilitates optimization of cloud computing from data centers to knowledge centers.

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