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01.
arXiv (CS.AI) 2026-06-18

The New Social Image: How AI Competency and AI Proactivity Influence Self- and Peer-Perceptions in the Workplace

arXiv:2606.00182v2 Announce Type: replace-cross Abstract: Human-AI collaboration is considered the most promising way to incorporate AI in the workplace. What remains unexplored are the experiential consequences of this teaming. More specifically, in a team with AI, how humans perceive themselves (self-perception) and how they are perceived by their coworkers (peer perception) in terms of work ownership and job meaningfulness. In a 2x2x2 vignette study (n=50), participants rated perceptions of ownership, affect, job meaningfulness and satisfaction, and role dynamics across two levels (low/high) of AI proactivity and AI competency as within-subject factors, with point-of-view (self perception/peer perception) as between-subjects. Our results showed that AI with low competency or low proactivity generally improved feelings related to ownership, meaningfulness, satisfaction, and role dynamics, and also increased positive affect while reducing negative affect. However, these effects were often influenced by point-of-view. For instance, low AI proactivity resulted in higher job satisfaction from self-perception rather than peer perception. Based on our findings, we argue that designing AI for the future of work solely around performance metrics may not be adequate. Highly competent and proactive AI-driven systems can have undesirable impacts on perceptions of ownership, job identity, social image and team dynamics, and consequently, job meaningfulness.

02.
medRxiv (Medicine) 2026-06-17

Characterisation of disease progression in hantavirus haemorrhagic fever with renal syndrome

Hantaviruses can cause haemorrhagic fever with renal syndrome (HFRS). This is a clinically variable disease in which severe outcomes are hypothesized to arise from dysregulated host responses. To characterise this, longitudinal, label-free plasma proteomics was used to compare disease progression in a unique well-defined cohort of patients infected with either Dobrava virus (DOBV) or Puumala virus (PUUV) hantaviruses. Patients were stratified by clinical severity. The average viral load in the first available sample from hospitalized patients was higher in those who went on to have severe infection, and higher in patients infected with DOBV. There was marked separation of infected patients from controls across early, mid and late disease, including after viral RNA clearance, suggesting a sustained systemic host-response signature. Proteomic signatures were consistent with a strong acute-phase response in both mild and severe disease. There was evidence of activation of the adaptive humoral response at later stages. Hierarchical clustering identified severity-associated pathways linked to endothelial dysfunction, thrombocytopenia, vascular leakage and renal injury. These findings define a durable plasma proteomic signature of hantavirus disease and support a model in which severe HFRS is driven by persistent inflammatory, complement and platelet/coagulation pathway activation rather than viral burden alone.

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

Bayesian Networks with Latent Time Embedding for Stage-Aware Causal Modeling of Alzheimer's Disease Progression

arXiv:2606.15784v1 Announce Type: new Abstract: Alzheimer's disease (AD) progression is often described through the amyloid-tau-neurodegeneration, or AT(N), cascade. However, most longitudinal models represent this cascade either as a fixed sequence of biomarkers or as a black-box forecasting task. This makes it difficult to determine when biologically guided biomarker relationships influence future regional pathology. In this study, we introduce Bayesian Networks with Latent Time Embedding (BN-LTE), a Bayesian structural framework for stage-aware modeling of AD progression. BN-LTE estimates disease pseudotime from baseline biomarker profiles and constrains directed dependencies according to biologically plausible AT(N) ordering. Posterior spline-varying structural equations are then used to link initial multimodal measurements with future annualized regional tau-PET change. Across repeated subject-disjoint evaluations using ADNI data, BN-LTE shows strong spatial reconstruction of tau progression compared with the included forecasting baselines. Beyond spatial reconstruction, BN-LTE recovers posterior stage-varying AT(N)-constrained effects and identifies a mid-pseudotime window of amyloid sensitivity. This window is supported by model-implied g-formula contrasts, root-adjusted AIPW, mechanism-sensitive ablations, and robustness analyses across spline and prior specifications. Overall, these findings position BN-LTE as a Bayesian structural framework for forecasting tau progression while examining stage-dependent AT(N)-cascade mechanisms in observational longitudinal neuroimaging data. Our code is available at https://github.com/danleneurocom/BN-LTE.

04.
arXiv (CS.LG) 2026-06-16

Model Stealing Through the Lens of Model Multiplicity

arXiv:2606.15493v1 Announce Type: new Abstract: Model stealing attacks, where adversaries create high-fidelity surrogate models, are a significant threat to the intellectual property of machine learning services. Conventional wisdom suggests these surrogates could provide adversaries with economic leverage comparable to the original service providers. This paper challenges this assumption by evaluating model stealing attacks beyond mere fidelity to the target model. Because query-based extraction provides only partial supervision of the target's input-output behavior, the surrogate is not uniquely identified: many near-optimal surrogates can achieve comparable fidelity while differing in deployment-relevant properties. Instead of performing a classic learning-based model stealing attack, we compute the Rashomon Set (i.e., the set of almost-equally-accurate models) of surrogate models, and evaluate its diversity using multiplicity metrics (ambiguity, discrepancy, and Rashomon Capacity) and group fairness metrics. Across tabular, medical imaging, and NLP tasks, our experiments on real-world datasets reveal that despite exhibiting similar fidelity to the target model, surrogate models can display significant variances in other critical performance metrics. These findings cast doubt on the presumed equivalence between high-fidelity surrogates and the target model in practical deployment scenarios.

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

The BD-LSC Dataset: Facilitating the Benchmarking of Models for Lexical Semantic Change Detection in Slang and Standard Usage

Automatic semantic change detection aims to identify how word meanings shift over time, offering insights into both linguistic and societal change. Despite recent progress in computational lexical semantic change (LSC), existing benchmarks and methods struggle to capture bi-directional semantic change, particularly cases where words simultaneously gain and lose senses. This problem is especially challenging for words that have both slang and standard meanings. To address these gaps, we introduce two complementary benchmark datasets. The Bi-Directional Lexical Semantic Change (BD-LSC) dataset captures sense gain, sense loss, and stability across three time periods, enabling the study of complex semantic trajectories. The SlangTrack Word Sense Disambiguation (ST-WSD) dataset provides fine-grained, instance-level sense annotations for words combining slang and standard usages, supporting systematic benchmarking of WSD and semantic change detection models. Using these benchmarks, we systematically evaluate models across different methodological families: unsupervised clustering using contextualised embeddings, supervised machine learning, transformer-based models, and state-of-the-art large language models. Among the evaluated systems, the few-shot GPT-4o model achieved the strongest aggregate performance on Exact Sense Match (ESM) and multi-label accuracy; however, Macro-F1 scores near 0.5 across all systems show that rare slang senses remain difficult, which we identify as the central open challenge.

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

Beyond the Blood Draw: Explainable Machine Learning for Non-Invasive Dysglycemia Risk Screening

arXiv:2606.16056v1 Announce Type: new Abstract: Dysglycemia, encompassing both prediabetes and diabetes, affects huge numbers of adults worldwide, yet many of them remain undiagnosed. We developed and validated machine-learning (ML) models for non-invasive screening of dysglycemia risk that require no laboratory tests. Pooling data from the National Health and Nutrition Examination Survey (NHANES) 2017–2023 (n=14,352), we trained six ML models with stratified 5-fold cross-validation and compared them with two established clinical risk scores. LightGBM achieved the highest area under the receiver operating characteristic curve (AUC=0.820, 95% CI: 0.806–0.835), outperforming the Finnish Diabetes Risk Score (0.745) and American Diabetes Association Risk Test (0.783). SHAP analysis identified age, race/ethnicity, and waist-to-height ratio as the most influential predictors. Subgroup analyses confirmed consistent performance across demographic strata (AUC: 0.735–0.832). These results demonstrate the feasibility of explainable, laboratory-free dysglycemia screening for deployment in community settings and self-tracking health applications.

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

Rescaling MLM-Head for Neural Sparse Retrieval

arXiv:2606.18811v1 Announce Type: cross Abstract: Learned sparse retrieval (LSR) models such as SPLADE have traditionally used BERT-style masked language models as backbone encoders. A natural expectation is that replacing BERT with stronger pretrained encoders should improve retrieval effectiveness. However, we find that under standard SPLADE training recipes, backbones with large MLM-head L2 norms can suffer performance degradation and even training collapse under standard SPLADE training recipes. We identify this failure as a scale mismatch in the MLM head: SPLADE directly uses MLM-head outputs to construct sparse lexical representations, and query-document relevance is computed by an unnormalized dot product over these representations. As a result, an inflated MLM-head scale can amplify sparse activations, distort matching scores, and destabilize contrastive training under common training settings. To address this issue, we introduce a simple initialization-time correction that rescales the MLM-head projection by a constant factor before SPLADE training. This zero-cost adjustment improves training stability without modifying the model architecture or training objective. Across both in-domain and out-of-domain retrieval benchmarks, this simple correction substantially improves large-norm backbones such as ModernBERT and Ettin, turning unstable training runs into competitive sparse retrievers. In several settings, the corrected models further match or surpass the classic BERT-SPLADE baseline. These findings suggest that the bottleneck in adapting pretrained encoders to LSR is not encoder capacity alone, but the calibration of the MLM-head scale used to construct sparse lexical representations.

08.
arXiv (quant-ph) 2026-06-11

A quantum implementation of high-order power method for estimating geometric entanglement of pure states

arXiv:2405.19134v3 Announce Type: replace Abstract: Entanglement is one of the fundamental properties of a quantum state and is a crucial differentiator between classical and quantum computation. There are many ways to define entanglement and its measure, depending on the problem or application under consideration. Each of these measures may be computed or approximated by multiple methods. However, hardly any of these methods can be run on near-term quantum hardware. This work presents a quantum adaptation of the iterative high-order power method for estimating the geometric measure of entanglement of multi-qubit pure states using rank-1 tensor approximation. This method is executable on early fault-tolerant (hybrid) quantum hardware and does not depend on quantum memory. We simulate this algorithm and mitigate the effects of noise on the results of the computation using a theoretical model based on a known mitigation approach, which assumes a global depolarising noise channel.

09.
arXiv (CS.LG) 2026-06-12

Exposure Bias as Epistemic Underidentification in Recursive Forecasting

arXiv:2606.12990v1 Announce Type: new Abstract: Recursive multi-step forecasting is usually framed as distribution shift: models are trained on observed histories but deployed on their own predictions. We show this framing is incomplete by proving that, under partial observability or state truncation, recursive rollout is also an epistemic underidentification problem. Even with deterministic latent dynamics, one-step Bayes supervision identifies behavior only on observed contexts and need not identify the deployed recursive predictor once rollout queries self-generated induced states whose correct local targets are not determined by numeric state alone. We formalize this with induced states $Z$ and provenance variables $P$, and derive a decomposition of induced-state error into teacher-forcing/rollout mismatch, representation–class approximation, and provenance information gaps. Empirically, we show that rollout enters a distinct induced-state regime, that fixed induced states define a distinct local corrective task, and that closed-loop gains arise not only from local adaptation but also from changing the induced states visited during rollout. Using a simple binary provenance encoding, provenance-aware correction can further improve performance, though gains are conditional rather than uniform. These results recast exposure bias as reasoning under self-induced epistemic uncertainty.

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

Smarter Saboteurs, Better Fixers: Scaling & Security in Linear Multi-Agent Workflows

arXiv:2606.12709v1 Announce Type: cross Abstract: As LLM-based multi-agent systems (MAS) are deployed in the wild, the resilience of their collaboration structures against adversarial compromise becomes a critical safety concern. Attackers may leverage prompt-injection or jailbreaking to sabotage individual agents within MAS workflows, but the interaction between model scaling and system-level resilience remains poorly understood. This paper investigates how model scale affects the security of linear multi-agent workflows. Our experiments across scales of two open-weight model families on the HumanEval benchmark reveal a compliance-correction symmetry: larger models are far more likely to faithfully execute malicious instructions, with the control-to-malicious performance drop reaching 53.7pp at 27B in uncorrected pipelines. However, appending a lightweight terminal Fixer stage collapses this to 0.6pp and restores statistical parity with control-level performance, demonstrating that strictly linear collaboration structures can be viable and resilient to adversaries at this scale, and suggesting that the brittleness previously attributed to linear topology may stem from a lack of correction.

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

Concept Modulation Models: A Unified Framework for Identifiability and Extrapolation

arXiv:2606.18509v1 Announce Type: new Abstract: Reliable generalization in conditional latent variable models requires understanding both identifiability and extrapolation: how observed variation across attributes determines latent structure, and how that structure determines distributions at unseen attributes. However, existing identifiability and extrapolation guarantees are largely model-specific, with separate analyses in nonlinear ICA, causal representation learning, perturbation modeling, and related conditional latent variable models. We introduce concept modulation models (CMMs), an attribute-indexed class of conditional generative models with structure $A\to \Lambda \to C\to X$, where attributes select modulators, modulators induce latent concept laws, and concepts generate observed features. CMMs lift transition-based identifiability to conditional settings by showing that feature agreement on observed attributes induces a latent concept transition constrained by the CMM class. We express these constraints through attribute potentials, log-density ratios between attribute-conditioned concept laws, separating the generic lifting step from model-specific rigidity arguments. The same potentials control extrapolation: agreement at unseen attributes holds exactly when the transported attribute-potential identities extend to those attributes. This yields algebraic extrapolation criteria, identifies the common potential-based proof objects behind several existing identifiability and extrapolation results, and, when combined with the model-specific rigidity arguments in those works, recovers their stated conclusions.

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

Mood-Aware Music Recommendation: Integrating User Affective Signals into Ranking Systems

arXiv:2606.13858v1 Announce Type: cross Abstract: Recommendation systems are essential in modern music streaming platforms due to the vast amount of available content. While collaborative filtering is widely used to suggest items based on the preferences of others with similar patterns, it performs poorly in domains where user-item interactions are sparse, such as music. Content-based filtering is an alternative approach that examines the qualities of the items themselves. Genre, instrumentation, and lyrics have been explored; however, relatively little attention has been given to emotion recognition. Since a user's emotional state strongly influences their music choice, incorporating mood signals offers a promising direction for personalization. In this work, we propose a mood-conditioned ranking framework that integrates user affective signals into the recommendation process via softmax-based sampling in the energy-valence space. We evaluate the approach via single-blind experiments in which participants compare recommendations from the proposed system against a baseline. The results indicate improved perceived recommendation quality, providing preliminary evidence for the effectiveness of incorporating mood-based inputs into music recommendations.

13.
PLOS Computational Biology 2026-06-17

Deciphering cell type-specific causal genetic effects on brain imaging-derived phenotypes and disorders with single-cell Mendelian randomization

Authors:

by Anyi Yang, Xingzhong Zhao, Xing-Ming Zhao, Yucheng T. Yang Reconstructing causality routes from genetic effects to complex phenotypes in particular cell types is crucial for understanding biological mechanisms underlying the brain-associated phenotypes including imaging-derived phenotypes (IDPs), and brain disorders and behaviors (DBs). Here, we develop a single-cell Mendelian randomization framework to infer cell type-specific causal relationships between gene expression and diverse brain-associated complex phenotypes by integrating single-cell expression quantitative trait loci (cis-eQTLs) and genome-wide association study findings. We identifiy a set of 254 and 217 cis-eQTL target genes (eGenes) that may have causal effects on 112 IDPs and 26 DBs in eight cell types, respectively. These causal eGenes exhibit strong cell type specificity and varied pleiotropy among different types of brain-associated phenotypes. Further integrative analysis reveals putative causality routes among cell type-specific causal eGenes and brain-associated complex phenotypes. Finally, we characterize the spatiotemporal expression patterns of these causal eGenes, and highlight the coordinated associations of the brain-associated phenotypes based on the expression of their causal eGenes. Overall, our study presents a large-scale analysis of the genetic effects of brain structures, disorders and behaviors, providing a catalog of cell type-specific causal eGenes.

14.
arXiv (CS.CV) 2026-06-15

SMART: Scalable Mesh-free Aerodynamic Simulations from Raw Geometries using a Transformer-based Surrogate Model

Machine learning-based surrogate models have emerged as more efficient alternatives to numerical solvers for physical simulations over complex geometries, such as car bodies. Many existing models incorporate the simulation mesh as an additional input, thereby reducing prediction errors. However, generating a simulation mesh for new geometries is computationally costly. In contrast, mesh-free methods, which do not rely on the simulation mesh, typically incur higher errors. Motivated by these considerations, we introduce SMART, a neural surrogate model that predicts physical quantities at arbitrary query locations using only a point-cloud representation of the geometry, without requiring access to the simulation mesh. The geometry and simulation parameters are encoded into a shared latent space that captures both structural and parametric characteristics of the physical field. A physics decoder then attends to the encoder's intermediate latent representations to map spatial queries to physical quantities. Through this cross-layer interaction, the model jointly updates latent geometric features and the evolving physical field. Extensive experiments show that SMART is competitive with and often outperforms existing methods that rely on the simulation mesh as input, demonstrating its capabilities for industry-level simulations.

15.
arXiv (quant-ph) 2026-06-19

Passive-User Bell-State Loop-Back Key Establishment without Quantum Detectors at the User Nodes

arXiv:2606.19551v1 Announce Type: new Abstract: We propose and analyze a Bell-state extension of the Loop-Back quantum key distribution architecture for secret-key establishment between two passive users that do not require quantum transmitters or quantum detectors. In the proposed setting, a single active station, Alice, provides the entangled-state infrastructure, retains one qubit of an initially prepared Bell pair, and sends the traveling subsystem through two passive users, denoted by $B_1$ and $B_2$. Each passive user applies a local Pauli operation to the same traveling subsystem, so that the operation observed by Alice is only the effective composition $U_{\mathrm{eff}}=U_2U_1$. After the subsystem returns, Alice performs a Bell-state measurement and, using her private knowledge of the initial Bell state, deterministically identifies the effective Pauli operation. However, the individual factors $U_1$ and $U_2$ remain algebraically hidden from Alice whenever the local choices are uniformly and independently selected. The public effective operation acts as a parity-like constraint: each passive user can infer the operation applied by the other from its own private choice, while the active station learns only the global composition. This construction transfers the essential distributed-transformation mechanism of passive-user Loop-Back QKD to the entangled-state regime. Unlike single-qubit passive-user schemes, whose useful events are intrinsically post-selected, the Bell-state version is limited primarily by the success probability of the Bell-state measurement. We discuss the algebraic structure of the protocol, its interpretation as an infrastructure-assisted mediated key-establishment mechanism, and the physical assumptions required to protect passive Pauli modulators against active injection or Trojan-horse-type attacks.

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

Spatial Localization of Relativistic Quantum Systems: The Commutativity Requirement and the Locality Principle. Part II: A Model from Local QFT

arXiv:2604.04173v3 Announce Type: replace-cross Abstract: This paper is the second and final part of a two-part study. We construct positive-energy relativistic spatial localization observables in Minkowski spacetime within standard quantum field theory, using the stress–energy–momentum tensor smeared with suitable test functions. For each fixed timelike direction, the construction gives positive operator-valued measures (POVMs) on spacelike hypersurfaces, well defined on every $n$-particle sector and satisfying a relativistic causality condition excluding superluminal propagation of detection probabilities. The observables are built from local or quasi-local field-theoretic quantities, thus providing a rigorous version of earlier heuristic proposals. In the one-particle sector, the construction reduces to the observable previously introduced by the author, and its first moment gives the Newton–Wigner position operator under appropriate normalization and centering assumptions. Because the Reeh–Schlieder theorem prevents the normally ordered stress–energy–momentum tensor from being positive on the full Fock space, we use quantum energy inequalities to obtain lower bounds controlling deviations from positivity. This leads to regularized operator families, bounded from below, which approximate the localization effects. Finally, we define conditional localization observables for finite laboratories through modified local energy operators. By Haag duality, the corresponding conditional POVMs belong to local von Neumann algebras and commute for causally separated regions, in accordance with the Araki–Haag–Kastler framework. The results show how commutativity of localization observables is recovered for conditional measurements in finite spacetime regions.

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

RAIL: Rethinking Auditory Intelligence in Large Audio-Language Models with a CHC-Grounded Benchmark

arXiv:2606.11260v1 Announce Type: cross Abstract: Humans process rich auditory environments through tightly integrated cognitive capabilities such as audio perception, audio reasoning, and memory. Despite recent progress in large audio-language models (LALMs) across speech understanding and multimodal audio reasoning, current evaluation paradigms remain largely task- or modality-centric, focusing on end performance while overlooking underlying auditory cognitive behaviours. This reveals a fundamental gap between how auditory cognition is understood in humans and how it is evaluated in LALMs, particularly in the lack of frameworks that operationalise cognitive principles beyond task-level metrics to systematically capture model behaviour. In this work, we introduce RAIL, a human-centric evaluation paradigm grounded in the Cattell-Horn-Carroll (CHC) cognitive framework. RAIL formalises auditory cognition into five core capabilities and develop them into structured evaluation tasks that probe how models process, retain, and integrate auditory information. We further construct a cognitively grounded benchmark with principled data curation and human-aligned evaluation protocols. Evaluating 26 state-of-the-art LALMs, we find that current models exhibit highly uneven performance across cognitive abilities. RAIL establishes a new evaluation paradigm that moves beyond task-centric benchmarking toward cognitively grounded assessment of auditory intelligence.

18.
arXiv (math.PR) 2026-06-15

Secondary terms for first moments of Selmer groups of twists of elliptic curves over global function fields

Authors:

arXiv:2606.14274v1 Announce Type: cross Abstract: Let $E$ be a non-isotrivial elliptic curve over a global function field $\mathbb{F}_q(t)$ of characteristic coprime to $2$ and $3$. Under some explicit conditions, we determine the secondary terms for the first moments of prime Selmer groups of cyclic prime twist families of $E$ over $\mathbb{F}_q(t)$.

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

Adapting Vision-Language Models from Iconic to Inclusive for Multi-Label Recognition Without Labels

Understanding multi-label images remains a challenging task in computer vision. With the rapid progress of vision-language multimodal learning, vision-language models (VLMs) enable zero-shot recognition without labeled data. However, due to their intrinsic design, these models often prioritize the most iconic object and omit other contextual positives. This intrinsic bias conflicts with the nature of multi-label learning, thereby limiting their applicability. In this work, we propose an unsupervised framework that adapts VLMs from iconic recognition toward inclusive understanding, enabling label-free multi-label image recognition. Our approach consists of two key stages, ``cutting'' and ``sewing'': In the cutting stage, we present the multi-sampling response estimator to prevent the model from concentrating only on one single object. In the second sewing stage, the multi-object blend adaptation is introduced to adjust the labels to better conform to the multi-label distribution while preserving the intrinsic characteristics of the original model within only one epoch. Extensive experiments show that our framework significantly outperforms existing unsupervised approaches on four public datasets, even surpassing several representative weakly supervised baselines. These results demonstrate the potential of adapting pre-trained VLMs for more comprehensive visual understanding without manual annotations. Our code is publicly available at https://github.com/iCVTEAM/TailorCLIP.

20.
arXiv (CS.AI) 2026-06-17

PreAct: Computer-Using Agents that Get Faster on Repeated Tasks

Authors:

arXiv:2606.17929v1 Announce Type: new Abstract: Computer-using agents drive real software through the screen – clicking and typing – but they solve every task from scratch: asked to repeat a task, an agent re-reads the screen, re-reasons every tap, and pays the full cost again. We present PreAct, which lets such an agent get faster on tasks it has done before. The first time it succeeds, PreAct compiles the run into a small state-machine program-states that check the screen, transitions that act-and on later runs replays it directly instead of invoking the agent 8.5-13x faster, with no per-step language-model calls. Replay is not blind: at each step PreAct checks that the screen matches what the program expects before acting, and hands control back to the agent the moment something is off. PreAct applies the same discipline when deciding what to keep: a freshly compiled program enters the store only if, re-run from a clean state, an independent evaluator confirms it solved the task-catching programs that replay to their last step yet leave the task undone. Across a mobile, a desktop, and a web benchmark, this store-time check separates repeated runs that improve from ones that degrade as faulty programs accumulate, worth 1.75-2.6 tasks per benchmark, the same direction on all three; a fallback that explores afresh when no program fits brings PreAct level with a strong record-and-replay baseline. We also report what did not matter: prompt wording, runtime guardrails, and whether a language model or a plain embedding retriever selects which program to reuse.

21.
arXiv (CS.LG) 2026-06-17

Adaptable Method for Crystal Design across Diverse Constraints and Objectives with Pretrained Property Predictors

arXiv:2410.08562v5 Announce Type: replace-cross Abstract: Advanced crystal design can accelerate materials discovery across applications from photovoltaics to spintronics. Practical design must satisfy multiple properties and physical constraints, yet existing machine-learning-based approaches to such design often depend on large datasets, retraining, or task-specific generators. Here, we show that direct predictor-guided gradient optimization enables data-efficient, constraint-rich crystal design by combining off-the-shelf predictors with site-wise element masks, template initialization, and task-specific losses. In perovskites, it outperformed generative and Bayesian baselines under three targets – band gap, formation energy, and tolerance factor – and two hard constraints. DFT assessment further showed band-gap targeting competitive with a leading generative model despite using predictors trained on roughly one-tenth of the data. By flexibly combining pretrained predictors with application-oriented masks and custom losses, the same framework supported half-metal design. Such modularity could help researchers and engineers translate diverse application requirements directly into optimized candidate crystals with minimal computational cost.

22.
arXiv (CS.CL) 2026-06-19

Beyond Uniform Forgetting: A Study of Sequential Direct Preference Optimization Across Preference Settings

Aligning language models with human preferences often requires optimising multiple behavioural objectives. A practical approach is to apply these objectives sequentially using preference optimisation methods such as Direct Preference Optimisation (DPO), but it remains unclear whether later training uniformly degrades preferences learned earlier or whether the effect depends on the relationship between objectives. We study sequential DPO across four preference settings covering distributional conflict, multi-attribute interaction, strong safety signal, and compatible response-quality objectives. Using Llama-3.1-8B-Instruct with LoRA adapters, we evaluate all objectives after every stage with a fixed base-model reference. We find that sequential DPO does not produce a single forgetting pattern; preference change ranges from partial degradation to stability, pair-level redistribution, or positive transfer depending on objective relationship, signal strength, and training order. Pair-level analysis using length-normalised policy margins shows that aggregate metrics can mask heterogeneous changes across preference pairs, whereas quartile decomposition reveals that high-confidence pairs can either degrade or improve depending on the setting. Mechanistic diagnostics show that Stage~2 gradients and adapter updates are near-orthogonal to the previous objective across all settings, providing little evidence that direct gradient opposition is the primary driver. These findings suggest that future sequential alignment pipelines should account for objective compatibility and signal strength, rather than assuming that later objectives affect earlier preferences uniformly.

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

The Model Knows, the Decoder Finds: Future Value Guided Particle Power Sampling

arXiv:2605.02427v3 Announce Type: replace Abstract: A recurring pattern in "reasoning without training" is that base LLMs already assign non-trivial probability mass to correct multi-step solutions; the bottleneck is locating these modes efficiently at inference time. Power sampling provides a principled way to bias decoding toward such modes by targeting p_theta(x)^alpha with alpha > 1, but practical approximations must account for future-dependent correction factors that determine which prefixes remain promising. We introduce Auxiliary Particle Power Sampling (APPS), a blockwise particle algorithm for approximating the sequence-level power target with a bounded population of partial solutions. APPS propagates hypotheses in parallel using proposal-corrected power reweighting and refines their survival through future-value-guided selection at resampling boundaries. This redistributes finite compute across competing prefixes rather than committing to a single unfolding path, while providing a direct scaling knob in the particle count and predictable peak memory. We instantiate the future-value signal with short-horizon rollouts and also study an amortized variant that replaces rollouts with a lightweight learned selection head. AMore broadly, APPS improves the accuracy–runtime trade-off of training-free decoding, further supporting the view that inference-time power approximation can recover gains often attributed to post-training.

24.
arXiv (CS.CL) 2026-06-19

From Texts to Scores: Tracing the Emergence of Essay Quality Representations in Large Language Models

Recent advances in Large Language Models (LLMs) have substantially transformed Automated Essay Scoring (AES), yet the internal mechanisms underlying LLM-based scoring remain poorly understood. In this work, we systematically analyze the hidden representations of eight LLMs across two English essay datasets (ASAP++, CSEE) and one Portuguese dataset (ENEM). Using linear probing, cross-prompt generalization, dimensionality reduction, and neuron-level analyses, we find consistent evidence that essay quality information is encoded in a linearly accessible form within LLM representations. These representations emerge progressively across layers, remain robust across prompting strategies, and partially transfer across essay prompts despite differences in scoring rubrics. In addition, nonlinear probes provide only marginal and inconsistent improvements over linear probes, suggesting that most essay quality information is already linearly decodable. We further identify individual ``essay scoring neurons'' whose activations strongly correlate with essay scores and whose behavior is sensitive to targeted intervention. Moreover, the layer-wise distribution of these neurons systematically shifts with essay length, with longer essays relying more heavily on deeper layers. Overall, our findings provide evidence that LLMs encode structured representations related to essay quality and offer new insights into the interpretability of LLM-based AES systems.

25.
arXiv (CS.AI) 2026-06-16

AdaSTORM: Scaling LLM Reasoning on Dynamic Graphs via Adaptive Spatio-Temporal Multi-Agent Collaboration

arXiv:2606.16328v1 Announce Type: new Abstract: Large Language Models (LLMs) demonstrate remarkable potential in dynamic graph reasoning, but suffer from a scaling bottleneck: current models can only handle graphs with tens of nodes, constrained by exponential reasoning overhead and finite context windows. While multi-agent systems (MAS) offer collective reasoning and topology-aware orchestration, capabilities naturally suited for graph-structured tasks, their application to dynamic graphs remains unexplored. This paper presents Scaling LLM Reasoning on Dynamic Graphs via Adaptive Spatio-Temporal Multi-Agent Collaboration (AdaSTORM), a framework that reformulates large-scale dynamic graph reasoning into two stages: (i) Adaptive Partitioning, partitioning large-scale dynamic graphs into subregions that match the model's reasoning capacity while minimizing inference cost; and (ii) Collaborative Reasoning, aligning graph partition topologies with a spatio-temporal decoupled multi-agent architecture. AdaSTORM is the first multi-agent framework tailored for dynamic graph reasoning. Extensive experiments show that AdaSTORM successfully breaks through the scaling bottleneck, scaling reasoning to thousand-node graphs with over 90% accuracy across several large-scale dynamic graph settings without external tools, significantly outperforms seven competitive baselines. Furthermore, it achieves state-of-the-art accuracy on existing benchmarks and generalizes robustly to real-world datasets. The source code is available at: https://github.com/irisorchid107/AdaSTORM/.