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01.
arXiv (CS.CL) 2026-06-19

Ensembles of Large Language Models for Identifying EQ-5D Studies in PubMed Based on Their Abstracts

The rapid increase in scientific publications leads to the fact that manual study screening in systematic literature reviews (SLRs) is increasingly resource consuming, inefficient, and inconsistent. Classifying studies that clearly report health-related quality-of-life results, such as EQ-5D data, requires a high level of clinical interpretation and poses challenges for human reviewers. This study investigates the use of Google's Gemini and Gemma large language models (LLMs) in automating EQ-5D detection in the PubMed biomedical database based only on published abstracts. A multi-phase framework is proposed that integrates few-shot prompting, weight ensembling aggregation, and a soft stacking meta-classifier. Nine LLMs are evaluated on a dataset of PubMed studies manually labeled by two experts regarding EQ-5D reporting. The weighted ensemble of gemini-2.5-pro, gemma-3-12b, and gemma-3-27b obtained a 0.74 weighted F1-score and 0.74 accuracy, exceeding individually attained results. The ensembling of top-performing models improved the balance between precision and recall compared to individual models, while the soft stacking approach provided greater reliability and interpretability. Feature analysis shows that the probability results from the models are important in guiding the final predictions. The findings suggest that an ensemble-based LLM setup is a reliable and scalable approach for automating screening in biomedical research.

02.
arXiv (math.PR) 2026-06-16

BBP Phase Transition for a Doubly Sparse Deformed Model

arXiv:2603.04832v3 Announce Type: replace Abstract: We prove the equivalent of the Baik, Ben Arous, Péché (2004) phenomenon for a novel, doubly sparse model where both the Wigner noise matrix and signal vector(s) are sparse. Specifically, we consider a deformed sub-Gaussian sparse Wigner ensemble with a fixed number of sub-Gaussian spike vectors of the same-order sparsity added. We show that spike vectors with signals greater than one are correlated with the top eigenvectors of the deformed ensemble and that each spike vector of signal greater than one induces an outlier eigenvalue. Notably, our results hold in the supercritical sparsity regime for the Wigner matrix ($q \gg \frac{\log n}{n}$) and for any sparse spike vector with an unbounded number of entries ($np\to \infty$). No further relationship between the sparsities of the noise matrix ($q$) and spike vectors ($p$) is necessary. This generalizes the work of Benaych-Georges and Nadakuditi (2010) and Péché (2005).

03.
arXiv (CS.CL) 2026-06-12

SafeLLM: Extraction as a Hallucination-Resistant Alternative to Rewriting in Safety-Critical Settings

Large language models (LLMs) are increasingly used to access organisational documentation, including standard operating procedures (SOPs), HR policies and institutional guidelines. However, retrieval-augmented generation (RAG) systems that rely on free-form rewriting can introduce hallucinations and unstable trade-offs between completeness and conciseness, particularly in safety- and compliance-critical settings. Objectives: To evaluate extraction as a hallucination-resistant alternative to rewriting-based RAG and compare strategies that balance precision, recall and safety across document types and model scales. Methods: We compare multiple prompting strategies, including line-number-based source selection, extraction of relevant guideline sentences with explicit safety annotations, and a multi-stage pipeline that refines draft answers using supporting evidence from source guidelines. Experiments are conducted on documents of varying length and structure, including local NHS acute care and oncology guidelines and UK-wide NICE guidelines, using both frontier-scale and locally deployable models. Performance is assessed using automatic metrics and human expert evaluation of relevance and completeness. Results: Line-number selection achieves the strongest results, outperforming direct copying and safety-focused strategies across both large and small models while maintaining high term recall (up to 95%) and close alignment with source text. Safety-oriented approaches improve precision but introduce systematic omissions, while multi-stage filtering further amplifies this trade-off. Performance varies with document structure: line-based extraction excels in protocol-like content, whereas alternative strategies perform better on more verbose documents (up to 97% term recall).

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

Mining Architectural Quality Under Agentic AI Adoption: A Causal Study of Java Repositories

arXiv:2606.13298v1 Announce Type: cross Abstract: AI coding tools are now used by a majority of developers, and agentic use of these tools has popularized the practice colloquially called "vibe coding". Yet causal evidence on their effect on software architecture is scarce. Prior causal work has measured code-level outcomes (complexity, static analysis warnings); whether such degradation propagates to architecture-level outcomes remains unknown. We mine 151 open-source Java repositories, 74 with detectable agentic AI adoption (identified via configuration files and Co-Authored-By commit trailers) and 77 propensity-matched controls, across a 13-month per-repository window yielding 1,811 monthly Arcan snapshots. We estimate the causal effect of adoption on architectural smell density (ASD) with a staggered difference-in-differences design and the Borusyak imputation estimator, applying a causal design recently used for code-level metrics to the architecture level. Total smell counts are essentially unchanged (+1.1%, p = 0.82) while lines of code grow +12.8% (p = 0.003); the resulting 6.7% ASD decline (p = 0.004) is therefore a denominator effect rather than an architectural improvement. Per-type estimates and robustness checks (wild cluster bootstrap, Lee bounds, stale-observation sensitivity) corroborate the pattern; pre-trends are flat (Wald p = 0.90), consistent with parallel trends. Density-normalized outcomes can mislead when treatment affects system size: raw counts and explicit decomposition are required for causal mining studies of AI tool adoption. The complete replication package, including the curated 151-repository monthly panel, is publicly available.

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

DeMix: Debugging Training Data with Mixed Data Error Types by Investigating Influence Vectors

arXiv:2606.11616v1 Announce Type: new Abstract: High-quality training data is essential for the success of machine learning models. However, real-world datasets often contain mixed types of errors arising from systematic flaws in data preparation pipelines, including label errors, feature errors, and spurious correlations. Effective debugging of training data requires both detecting erroneous samples and identifying their specific error types to enable targeted repair, yet existing data cleaning and attribution methods fail to adequately address this dual requirement. In this paper, we propose DeMix, a novel framework that simultaneously diagnoses erroneous samples and their error types. Our key insight is that different error types produce distinct patterns on model behavior. DeMix captures such error-specific patterns by influence vectors that characterize how each training sample affects model predictions across all validation samples. We formulate training data debugging as a multi-label classification problem where a classifier is developed to predict error types directly from influence vectors. We further introduce an intervention-based learning strategy that guides the classifier to capture invariant rationales specific to each error type, ensuring the learned classifier generalizes effectively. Empirical evaluations on 11 tasks across tabular data prediction, recommendation systems, and LLM alignment demonstrate that DeMix significantly outperforms state-of-the-art approaches, achieving a 22.61% improvement in data debugging F1-score and a 9.32% gain in task model performance after data repair. Code is available at: https://github.com/SJTU-DMTai/DeMix.

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

MultiMolecule: a modular ecosystem for biomolecular sequence-model workflows

Authors:

arXiv:2606.16540v1 Announce Type: cross Abstract: Biomolecular sequence models are increasingly reused outside the studies in which they were introduced, but public checkpoints rarely preserve the execution context needed to inspect source-defined behavior, adapt models to new assays, compare models under shared task definitions or deploy biological predictions. MultiMolecule is an open-source Python ecosystem that turns heterogeneous RNA, DNA and protein sequence-model releases into complete, source-checked model-family implementations with shared loading, workflow and prediction interfaces. The Resource state reported here includes 53 complete model-family implementations with 112 standardized model checkpoints, together with 16 curated dataset resources released through 39 public dataset repositories and 10 user-facing prediction pipelines. Standardized components are linked to source provenance, conversion or preparation code, source-reference checks, Extended Data summaries and public documentation, allowing users to inspect what was standardized, what behavior was checked and how each component enters training, evaluation, inference or deployment. By shifting reuse from repository-specific checkpoints to executable implementations connected to standardized checkpoints, curated datasets, Runner workflows and biological prediction pipelines, MultiMolecule provides common infrastructure for preserving source-defined model behavior, adapting models to new assays, enabling controlled evaluation and deploying biomolecular predictions.

07.
PLOS Computational Biology 2026-06-15

A multilevel hierarchical framework for quantification of experimental heterogeneity in population snapshot data

by David J. Warne, Xiangrun Zhu, Thomas P. Steele, Stuart T. Johnston, Scott A. Sisson, Matthew Faria, Ryan J. Murphy, Alexander P. Browning Biological systems exhibit substantial heterogeneity: that is, variation in specific characteristics of individuals within a population. As a result, it is of critical importance to appropriately account for biological heterogeneity when calibrating mathematical models to infer cellular processes and predict behaviour. Recent approaches consider ordinary differential equations with random parameters to quantify heterogeneity in dynamical processes of cells. In this setting, statistical inference is performed to characterise the distribution of these random parameters within a cell population. One significant limitation of this approach is the tacit assumption that there are no substantial deviations in these distributions across experimental replicates. In this work, we propose a flexible Bayesian hierarchical differential equation modelling framework that quantifies and distinguishes both inter-experimental heterogeneity (heterogeneity between experimental replicates) and intra-experimental heterogeneity (biological heterogeneity within replicate populations). We consider two recent studies that employ mathematical models to interpret flow cytometry snap-shot data and quantify heterogeneity in nano-particle cell interactions and cell internalisation processes. Using simulation data, we demonstrate that substantial inaccuracy in the inferred dynamics can arise when experimental heterogeneity is not accounted for. By contrast, our hierarchical approach is robust to variability in inter-experimental and intra-experimental heterogeneity and our method simplifies to previous methods when inter-experimental heterogeneity is negligible. Our approach is flexible and widely applicable to applications involving replicate populations and snapshot data. We provide open-source implementations of our methods on GitHub.

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

SDQM: Synthetic Data Quality Metric for Object Detection Dataset Evaluation

The performance of machine learning models depends heavily on training data. The scarcity of large-scale, well-annotated datasets poses significant challenges in creating robust models. To address this, synthetic data generated through simulations and generative models has emerged as a promising solution, enhancing dataset diversity and improving the performance, reliability, and resilience of models. However, evaluating the quality of this generated data requires an effective metric. We introduce the Synthetic Dataset Quality Metric (SDQM) to assess data quality for object detection tasks without requiring model training to converge. This metric enables more efficient generation and selection of synthetic datasets, addressing a key challenge in resource-constrained object detection tasks. In our experiments, SDQM demonstrated a strong correlation with the mean average precision (mAP) scores of YOLO11, a leading object detection model, whereas previous metrics only exhibited moderate or weak correlations. In addition, it provides actionable insights into improving dataset quality, minimizing the need for costly iterative training. This scalable and efficient metric sets a new standard for evaluating synthetic data. The code for SDQM is available at https://github.com/ayushzenith/SDQM

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

JetParticle-JEPA: An Efficient Self-Supervised Representation Learning method for Jet Tagging in High-Energy Physics

arXiv:2606.14813v1 Announce Type: cross Abstract: Jet tagging at the Large Hadron Collider increasingly relies on deep learning models trained on massive simulated datasets, leading to high computational costs and limited robustness to detector mismodeling. We introduce JetParticle-JEPA (JP-JEPA), a self-supervised Joint-Embedding Predictive Architecture that learns physically meaningful jet representations directly from continuous particle clouds without tokenization or reconstruction of raw inputs. Built on a Particle Transformer backbone, JP-JEPA predicts latent representations of masked particles while preserving fine-grained kinematic correlations. On the JetClass benchmark, JP-JEPA achieves performance comparable to fully supervised state-of-the-art methods on the full dataset, surpasses supervised baselines in low-label regimes, and significantly outperforms existing SSL approaches. On Top Quark and Quark-Gluon Tagging benchmarks, it remains on par with supervised methods. The learned representations also exhibit strong robustness to missing detector information and improved uncertainty behavior, highlighting JP-JEPA as a promising foundation-model framework for robust and data-efficient jet physics at the LHC.

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

ALCL: An Adaptive Log-Correntropy Loss for Robust Learning under Non-Gaussian Noise

arXiv:2606.16050v1 Announce Type: cross Abstract: Robust deep learning under heavy-tailed and impulsive noise remains challenging because conventional losses such as mean squared error (MSE) exhibit unbounded sensitivity to outliers. Although correntropy-based objectives improve robustness, existing formulations rely on fixed kernel parameters that must be empirically tuned and remain static during training. To address these limitations, we propose an Adaptive Log-Correntropy Loss (ALCL), a heavy-tailed loss formulation that adaptively learns its robustness geometry during optimization. ALCL introduces a logarithmic residual model whose shape and scale parameters are learned jointly with network weights through differentiable reparameterization. This yields a principled maximum likelihood formulation whose influence function is formally bounded and redescending, allowing the loss geometry to adapt dynamically to evolving residual statistics while suppressing extreme outliers. Comparative experiments on four widely used benchmark datasets spanning grayscale and red-green-blue (RGB) image data under mixed heavy-tailed and impulsive noise demonstrate that ALCL consistently outperforms MSE and optimally tuned generalized correntropy losses in both reconstruction fidelity and downstream classification accuracy. While performance differences remain small under low-noise conditions, under high-noise regimes ALCL improves median accuracy by up to 4.75% on grayscale benchmarks and 4.51% on RGB datasets, with reduced variance across runs. These results demonstrate that adaptive robustness through joint learning of loss parameters provides a computationally efficient alternative to static correntropy-based losses for deep learning in non-Gaussian environments.

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

The KG-ER Conceptual Schema Language

arXiv:2508.02548v3 Announce Type: replace-cross Abstract: We propose KG-ER, a conceptual schema language for knowledge graphs that describes the structure of knowledge graphs independently of their representation (relational databases, property graphs, RDF) while helping to capture the semantics of the information stored in a knowledge graph.

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

Continuous Cross-Domain Traffic State Prediction via Memory-Augmented Graph Liquid Time-Constant Networks

arXiv:2606.15807v1 Announce Type: cross Abstract: Traffic state prediction is a fundamental task in intelligent transportation systems. In practical applications, some regions suffer from limited traffic observations due to insufficient sensing infrastructure, making cross-domain knowledge transfer an important solution for data-scarce traffic prediction. However, existing cross-domain traffic prediction methods still face several limitations, including coarse-grained source-target adaptation, limited capability in handling unseen target-domain patterns, and insufficient modeling of continuous traffic dynamics under irregular or heterogeneous temporal conditions. To address these issues, this paper proposes a continuous cross-domain traffic prediction framework, termed Memory-Augmented Graph Liquid Time-Constant Network (MA-GLTC). Specifically, we first construct spatio-temporal units (STUs) to decompose traffic networks into transferable local units, enabling fine-grained knowledge alignment across domains. Then, a graph liquid time-constant network (GLTC) is developed to model graph-coupled traffic evolution in continuous time. Different from generic graph neural ODE-based models, GLTC introduces graph-coupled recurrent conductance into liquid time-constant dynamics, allowing node states to evolve with leakage, adaptive time constants, and neighborhood-aware feedback. Furthermore, a Memory-based Transfer Storage (MTS) mechanism is designed to preserve source-domain knowledge, retrieve matched traffic patterns, and update reliable target-domain patterns when unseen states emerge. Experiments on five public traffic datasets demonstrate that MA-GLTC consistently outperforms representative innerdomain and cross-domain baselines in both short-term and longterm prediction tasks. Compared with the second-best method, MA-GLTC reduces the average prediction errors by 3.02%, 0.33%, 8.92%, 10.09%, and 2.11%, respectively.

13.
arXiv (CS.CV) 2026-06-17

Phys4D: Fine-Grained Physics-Consistent 4D Modeling from Video Diffusion

Recent video diffusion models have achieved impressive capabilities as large-scale generative world models. However, these models often struggle with fine-grained physical consistency, exhibiting physically implausible dynamics over time. In this work, we present Phys4D, a pipeline for learning physics-consistent 4D world representations from video diffusion models. Phys4D adopts a three-stage training paradigm that progressively lifts appearance-driven video diffusion models into physics-consistent 4D world representations. We first bootstrap robust geometry and motion representations through large-scale pseudo-supervised pretraining, establishing a foundation for 4D scene modeling. We then perform physics-grounded supervised fine-tuning using simulation-generated data, enforcing temporally consistent 4D dynamics. Finally, we apply simulation-grounded reinforcement learning to correct residual physical violations that are difficult to capture through explicit supervision. To evaluate fine-grained physical consistency beyond appearance-based metrics, we introduce a set of 4D world consistency evaluation that probe geometric coherence, motion stability, and long-horizon physical plausibility. Experimental results demonstrate that Phys4D substantially improves fine-grained spatiotemporal and physical consistency compared to appearance-driven baselines, while maintaining strong generative performance. Our project page is available at https://sensational-brioche-7657e7.netlify.app/

14.
arXiv (CS.AI) 2026-06-19

What Do Safety-Aligned LLMs Learn From Mixed Compliance Demonstrations?

arXiv:2606.20508v1 Announce Type: new Abstract: Prior work has shown that in-context demonstrations can jailbreak language models, but it remains unclear how models interpret different types of compliance demonstrations. We study this by mixing benign compliance demonstrations (non-harmful request, helpful response) with harmful compliance demonstrations (harmful request, helpful response) and testing three hypotheses about how demonstration composition drives harmful compliance. Across four models, we find that benign and harmful demonstrations are not interchangeable: benign demonstrations can either reduce or increase harmful compliance depending on the model. We further show that preference optimization is the critical training stage that prevents benign demonstrations from increasing harmful compliance, that demonstration ordering exhibits strong recency bias, and that models differ in how refusal interacts with in-context learning: some adopt demonstrated formatting even when refusing, while others override all in-context signals upon refusal. Taken together, this work moves beyond showing that demonstration-based jailbreaking works to characterizing how it works: what models extract from compliance demonstrations depends on demonstration content, ordering, and training methodology.

15.
Nature (Science) 2026-06-10

Lignin to adipic acid in a high-yield chemical and biological redox process

Viable manufacturing pathways to produce bio-based chemicals from renewable feedstocks, such as lignin derived from plant biomass, are needed to decarbonize the chemicals manufacturing sector. Converting the recalcitrant lignin polymer to valuable bioproducts remains a longstanding challenge in biorefining, with the highest reported single-product yield from lignin currently around 20 wt% (refs. 1–4). Most existing lignin depolymerization strategies target aryl–ether bond cleavage, which can produce aromatic monomers in yields of only about 30 wt%, and still as complex mixtures with C–C-linked dimers and oligomers5,6. The recalcitrance of these C–C linkages between aromatic moieties fundamentally limits single-product yields from lignin, prompting the development of strategies to efficiently cleave these C–C bonds3,7–9. Here we show how reductive processing of lignin from poplar accesses a hydrocarbon mixture of alkyl-aromatic monomers and oligomers that is privileged for oxidative conversion to monomeric aromatic carboxylic acids, comprising mostly benzoic acid and phthalic acid isomers in up to 73 wt% monomer yields, using a Co/Mn/Br catalyst. The soil bacterium Pseudomonas putida KT2440 was engineered to convert this mixture of aromatic carboxylic acids to muconolactone, a precursor to bio-based nylons, enabling final adipic acid yields up to 26 wt% (gram adipic acid per gram lignin) with a maximum theoretical yield of 57 wt%. This pairing of reductive and oxidative steps with lignin resembles processes in petrochemical refining and shows how lignin may be converted into a single, valuable bioproduct in high yields. A chemical and biological redox process that resembles processes in petrochemical refining is used to convert lignin from poplar into a single, valuable bioproduct, adipic acid, in high yields.

16.
arXiv (quant-ph) 2026-06-19

Quantifying Entanglement via Quantum Wasserstein Distances

arXiv:2606.04969v2 Announce Type: replace Abstract: We propose a bipartite entanglement measure defined as the minimal order-1 quantum Wasserstein distance from a state to the set of separable states. Owing to the universal data-processing inequality of the Wasserstein metric, the measure satisfies all fundamental axioms within a single geometric framework. A Lipschitz dual formulation yields explicit lower bounds for pure and mixed states, a sharp constant for two-qubit systems, and an expected value for Haar-random pure states. We further establish a quantitative connection to entanglement witnesses: any negative witness expectation value certifies a lower bound, and the dual variational bound is exactly the maximal violation achievable by a Lipschitz-1 witness. The approach naturally provides subadditivity, trace-distance estimates, and bounds on local observables, while pointing toward large-deviation conjectures. This work introduces a framework at the interface of entanglement theory, optimal transport, and experimental entanglement detection.

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

Taming Curvature: Architecture Warm-Up for Stable Transformer Training

arXiv:2606.16768v1 Announce Type: new Abstract: Training billion-parameter Transformers is often brittle, with transient loss spikes and divergence that waste compute. Even though the recently developed Edge of Stability (EoS) theory provides a powerful tool to understand and control the stability of optimization methods via the (preconditioned) curvature, these curvature-controlling methods are not popular in large-scale Transformer training due to the complexity of curvature estimation. To this end, we first introduce a fast online estimator of the largest (preconditioned) Hessian eigenvalue (i.e., curvature) based on a warm-started variant for power iteration with Hessian-vector products. We show theoretically, and verify empirically, that the proposed method makes per-iteration curvature tracking feasible at billion parameter scale while being more accurate. Using this tool, we find that training instabilities coincide with surges in preconditioned curvature and that curvature grows with depth. Motivated by these observations, we propose architecture warm-up: progressively growing network depth to carefully control the preconditioned Hessian and stabilize training. Experiments on large Transformers validate that our approach enables efficient curvature tracking and reduces instabilities compared to existing state-of-the-art stabilization techniques without slowing down convergence.

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

OmniTraffic: A Controllable Generation Pipeline and Benchmark for Spatio-Temporal Traffic Reasoning

Traffic scene understanding requires models to reason beyond object recognition, including lane topology, multi-view geometry, temporal evolution, and signal-phase semantics. However, existing traffic-oriented multimodal benchmarks largely emphasize passive visual recognition or isolated video understanding, offering limited support for evaluating structure-aware traffic reasoning under controlled conditions. We introduce OmniTraffic, a controllable generation pipeline and benchmark for spatio-temporal traffic reasoning. Built around 12 real-world intersections reconstructed into editable 3D traffic environments and complemented by surveillance footage from two countries, OmniTraffic supports both controlled and natural-condition evaluation. It defines a three-level task hierarchy spanning scene perception, multi-view and temporal reasoning, and decision support. Using structured traffic metadata, OmniTraffic generates synchronized multi-view VQA samples covering vehicle states, lane functions, view–BEV correspondence, temporal dynamics, and signal-phase analysis, resulting in 8M VQA samples and a 3K human-verified test set. Evaluation of eleven frontier MLLMs reveals a large human–model gap, with the most pronounced failures in topology-grounded and spatio-temporal reasoning tasks. Fine-tuning a lightweight MLLM on simulated OmniTraffic data further improves performance on real-world traffic scenes, demonstrating the value of simulation-generated supervision for traffic-specific multimodal reasoning. Beyond a fixed dataset, OmniTraffic provides an extensible pipeline with configurable intersections, camera views, traffic demands, signal phases, visual conditions, and rare events.

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

Expert-Driven Survival Machines: Improving Stratification and Interpretability in Multiple Clinical Cohorts

arXiv:2606.14608v1 Announce Type: cross Abstract: Survival prediction plays a central role for healthcare providers and clinical researchers. Accurate risk stratification enables early intervention and improved patient management. Most existing deep survival models learn one common feature representation for all patients, which may hide important differences between patient subgroups. In contrast, a Mixture-of-Experts (MoE) framework allows different parts of the model to focus on different patient patterns, leading to more individualized representations. Therefore, in this work, we propose a mixture-of-experts enhanced adaptive deep clustering survival framework (AdaCSM) for modeling such heterogeneous survival patterns. We introduce a routing-based expert mechanism that enables conditional specialization within a parametric survival modeling framework. The proposed architecture allocates patients to specialized risk predictors dynamically while preserving the patient survival and subtype clustering objectives. We compare our method with state-of-the-art survival and deep clustering models on multiple real-world longitudinal clinical cohorts spanning diverse disease domains. The proposed method demonstrates improved predictive performance and leads to interpretable results in survival analysis.

20.
arXiv (quant-ph) 2026-06-19

Exact Markovian Dissipation Requires Singular Energy Resources

arXiv:2606.19510v1 Announce Type: new Abstract: The Gorini–Kossakowski–Lindblad–Sudarshan (GKLS) equation describes irreversible quantum dynamical semigroups. We show that this description cannot be exact under physically regular energy conditions. We prove that the open-system survival probability under physically regular energy conditions has sublinear decay, whereas any dissipative GKLS semigroup has a linear short-time decay. Hence exact Markovian dissipation requires singular energy resources: an unbounded-below total Hamiltonian or infinite initial energy, and a divergent interaction-energy moment. Therefore, a dissipative time-independent GKLS equation should be regarded as an effective description rather than the exact reduced dynamics of a Hamiltonian dilation satisfying physically regular energy conditions.

21.
arXiv (CS.CL) 2026-06-18

Approximate Structured Diffusion for Sequence Labelling

Sequence labelling, a core task of Natural Language Processing (NLP), consists in assigning each token of an input sentence a label. From a Machine Learning point of view, sequence labelling is often cast as a Linear-Chain Conditional Random Field (CRF) parametrised by a neural network. While this approach gives good empirical results, CRFs assume a finite decision span (eg label bigrams) which can limit their expressivity and hurt performance when long-range dependencies are required. We show we can leverage diffusion to train a CRF conditioned on an entire label sequence, with the caveat that the condition is on a noisy version of labels. We show experimentally that this method, in conjunction with approximate CRF inference, improves label accuracy with a 16.5% error reduction for POS-tagging.

22.
arXiv (CS.CV) 2026-06-15

S$^2$COPE: Self-Supervised Concept Discovery via Preference Learning

Current representation learning paradigms force a fundamental compromise: self-supervised methods scale to massive datasets but yield opaque features, whereas interpretable models remain bottlenecked by the need for dense human annotation. We introduce Self-Supervised Concept discOvery via Preference lEarning (\model), a label-free framework that resolves this dilemma. Instead of treating Vision-Large-Language Models (VLLMs) as static feature extractors, \model leverages them as active participants in a self-supervised preference optimization loop. By autonomously hypothesizing, validating, and reinforcing candidate visual attributes directly from raw imagery, our framework discovers novel, structured concepts without a single label. Extensive experiments across natural, medical, and physics domains demonstrate that \model successfully extracts domain-specific concepts where standard VLLMs often fail to generate. By amortizing concept discovery directly into the VLLM backbone through our self-supervised preference objective – rather than relying on static generation and disjoint filtering – we achieve up to a 24-point absolute improvement in downstream top-1 classification accuracy on unseen data. Our work suggest that interpretability can emerge through a model's autonomous interaction with incidental visual structures, without any human supervision.

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

Spectral Analysis of Molecular Features: When Richer Features Do Not Guarantee Better Generalization

arXiv:2510.14217v2 Announce Type: replace Abstract: The spectral properties of feature embeddings offer critical insights into model generalization and representation quality. While deep learning models are widely used for molecular property prediction, kernel methods remain competitive in low-data regimes, yet their spectral behavior is largely unexplored. We present the first comprehensive spectral analysis of kernel ridge regression across diverse representations-including molecular fingerprints (ECFP), pretrained transformers, graph neural networks, and 3D descriptors-evaluated on QM9 and 3 MoleculeNet benchmarks. Surprisingly, richer spectral features do not consistently yield better generalization performance, contradicting common representation heuristics used in self-supervised learning (SSL). Across 4 spectral metrics, only ECFP-based kernels show a strictly positive correlation with performance. Transformer and global 3D representations exhibit mixed behavior, whereas local 3D representations show consistently negative correlations. Truncation analysis further emphasizes this disparity: for local 3D representations on thermodynamic targets, fewer than 2\% of eigenvalues (and occasionally as few as 0.02\%) are needed to recover 95\% of performance, whereas ECFP and transformer kernels require significantly more. By demonstrating a strong dependence on both task and representation, our results challenge the heuristic that richer spectra inherently improve generalization, providing new guidance for evaluating representations in SSL and in label-limited scientific tasks.

24.
arXiv (CS.AI) 2026-06-12

Deployment-Centered Evaluation: Predicting Query-Level Rejection Risk in a Clinical LLM System

arXiv:2606.12702v1 Announce Type: new Abstract: Large language models (LLMs) are increasingly integrated into clinical systems, making it essential to evaluate the real-world utility of these systems. However, static benchmarks tend to measure correctness rather than user acceptance, aggregate performance across queries, and require densely annotated datasets – leading to major blind spots for evaluating clinical systems. In this work, we perform a deployment-centered evaluation of an LLM system embedded within electronic health records at an academic medical center, where user feedback is sparse but closely reflects the deployment conditions. Specifically, we train a pre-response classifier that estimates the risk that a future interaction will result in the user rejecting the LLM response, based on query content and deployment-specific context available before generation. We conduct a prospective analysis of our model over 4.5 months of user feedback, finding that our prediction model achieves an AUROC of 0.719. Further, we estimate the benefit of such predictions in two downstream use cases (guardrail triggering and abstention). Our key conceptual insight is that making use of deployment-specific context (i.e., the provider type, department name, language model used for response), as opposed to only query content, improves the ability to predict whether the user will reject the system output. Altogether, our empirical case study demonstrates the feasibility of predicting user rejection using deployment-specific context, opening the door to targeted guardrails.

25.
bioRxiv (Bioinfo) 2026-06-10

APOSM: Pairwise preference learning improves generative small-molecule design

Small-molecule lead refinement is constrained by the cost of synthesizing and assaying candidates, making the surrogate models that prioritize compounds for experimental testing central to the design process. The reliability of such surrogates is limited by the noise and sparsity of screening measurements. We show that training the surrogate on pairwise comparisons between candidate molecules, rather than on absolute predicted scores, yields a substantially more reliable signal for active candidate selection in this regime. We develop APOSM, an active-learning algorithm that combines a fragment-based generator, a pairwise message-passing graph neural network surrogate, and probabilistic ranking inside a batched acquisition loop. On the Practical Molecular Optimization benchmark and a GPCR ligand rediscovery task, APOSM improves target attainment and sampling efficiency over unguided fragment-based optimization, the Graph-GA genetic algorithm, and a pointwise-regression ablation, with the largest gains on tasks where absolute scores are hardest to calibrate.