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

Prompt, Plan, Extract: Zero-Shot Agentic LLMs Workflows for Lung Pathology Extraction from Clinical Narratives

Information extraction from pathology reports is essential for cancer staging, tumor registry population. Yet key data remains embedded in narrative reports, making manual extraction labor-intensive and error-prone. Traditional supervised Natural Language Processing pipelines address this through fully supervised Named Entity Recognition and Relation Extraction, but require expensive manual annotation and suffer cascading failures when upstream entities are missed. In this study, we developed a zero-shot, agentic workflow, and evaluated five open-source generative Large Language Models (LLMs) to populate 13 College of American Pathologists synoptic fields from lung resection pathology reports. We compared them against a state-of-the-art supervised GatorTron NER-RE baseline using a novel, registry-aligned evaluation framework. The baseline achieved Micro-F1of 0.960, while the best zero-shot model (GPT-OSS-20B) achieved Micro-F1 of 0.893 (recall: 0.949), accurately extracting complex relations like Pathologic Stage without task-specific training. These results suggest that open-source, zero-shot agentic LLMs are a low-cost solution for extracting lung pathology information.

02.
arXiv (CS.AI) 2026-06-16

Rescaling Confidence: What Scale Design Reveals About LLM Metacognition

arXiv:2603.09309v2 Announce Type: replace Abstract: Verbalized confidence, in which LLMs report a numerical certainty score, is widely used to estimate uncertainty in black-box settings, yet the confidence scale itself (typically 0–100) is rarely examined. We show that this design choice is not neutral. Across six LLMs and three datasets, verbalized confidence is heavily discretized, with more than 78\% of responses concentrating on just three round-number values. To investigate this phenomenon, we systematically manipulate confidence scales along three dimensions: granularity, boundary placement, and range regularity, and evaluate metacognitive sensitivity using $meta-d'$. We find that a 0–20 scale consistently improves metacognitive efficiency over the standard 0–100 format, while boundary compression degrades performance and round-number preferences persist even under irregular ranges. These results demonstrate that confidence scale design directly affects the quality of verbalized uncertainty and should be treated as a first-class experimental variable in LLM evaluation.

03.
medRxiv (Medicine) 2026-06-24

ADVISE: A Machine Learning Framework for Early Recognition of a Surrogate Marker for Ventilator-Associated Pneumonia Using Routinely Collected Critical Care Data

Background Ventilator-associated pneumonia (VAP) is the most frequent nosocomial infection in critical care, affecting 20-36% of mechanically ventilated patients. Early prediction is hampered by the absence of a reliable, objective diagnostic standard. We developed ADVISE (Automated Dudley Ventilation Infection Series Evaluation), a machine learning model to predict physiological deterioration consistent with developing VAP using routinely collected electronic health record data from a UK NHS intensive care unit. Methods Retrospective observational study of admissions at Russell's Hall Hospital ICU (2008-2026). Following National Data Opt-Out exclusion (158 admissions, 4.2%), 3,566 admissions generated 33,208 candidate 48-hour observation blocks. Six temporal variables - FiO2, ventilator mode, P:F ratio, procalcitonin (PCT), secretion amount, and secretion description - were extracted across the baseline window (hours 1-24). A composite VAP-surrogate outcome required concurrent P:F ratio decline (>=5%) and PCT rise (>=0.5 ng/mL) across the outcome window (hours 25-48). After sequential quality filters, 2,134 blocks (18 positive, 0.84% prevalence) were retained. An XGBoost classifier was trained using nested 5-fold cross-validation with scale_pos_weight=114.0 and ROC-based hyperparameter optimisation on 1,495 training blocks, evaluated on 639 held-out test blocks. Performance was assessed via AUROC, AUPRC, and calibration (Brier score). Bootstrap resampling (1,000 iterations) generated 95% confidence intervals. Results On the held-out test set (n=639, 5 positive outcomes), ADVISE achieved AUROC 0.874 [95% CI: 0.771-0.939] and AUPRC 0.031 [0.008-0.069], representing a 4.0-fold improvement over the no-skill baseline. Nested cross-validation mean AUROC was 0.844 +/- 0.078 (range 0.716-0.915). At the Youden-optimal threshold, sensitivity was 0% with specificity 97.8%, reflecting extreme class imbalance (0.78% test prevalence). A threshold targeting 80% sensitivity achieved sensitivity 80.0% [33.3-100.0%], specificity 87.4% [84.8-89.9%], positive predictive value 4.8% [1.1-9.9%], and negative predictive value 99.8% [99.4-100.0%], detecting 4 of 5 VAP cases with approximately 80 false alarms (12.6% false positive rate). Brier score was 0.0078. Feature importance identified baseline P:F ratio as the dominant predictor (41.3% total gain), followed by ventilator mode (26.1%), secretion amount (13.2%), secretion description (9.1%), procalcitonin (5.9%), and FiO2; (4.5%). Conclusions ADVISE demonstrates that baseline oxygenation trajectory and ventilatory support patterns - derived exclusively from routinely charted ICCA variables - can identify admissions at risk of VAP-related physiological deterioration with meaningful discrimination (AUROC 0.874) despite severe class imbalance. The 80% sensitivity operating point offers a clinically actionable alert rate (12.6% FPR), supporting integration into existing ICU workflows. This proof-of-concept study establishes feasibility; multi-site prospective validation is required before clinical deployment.

04.
arXiv (CS.CL) 2026-06-25

The Generalization Spectrum: A Chromatographic Approach to Evaluating Learning Algorithms

Traditional evaluations measure a learning algorithm's final performance on an i.i.d. test set, reducing learning to a single aggregate score. This approach obscures a fundamental question: to what extent does learning from a specific example generalize to others? Such per-sample generalization, akin to learning by analogy in human cognition, captures how far the knowledge extracted from one example can transfer, yet remains invisible to standard benchmarks. We introduce the Generalization Spectrum, an evaluation framework designed to expose this hidden dimension. For each training example, we construct a controlled suite of test variants arranged by increasing transfer distance, from exact recall to implementation transfer across languages, context transfer under complete narrative re-framing, category-matched in-domain problems, and an unpaired baseline. By tracking performance across these distances, we reveal not just whether an algorithm learns, but how far that learning extends. We instantiate this framework on competitive programming, using a selection-and-synthesis pipeline seeded with recent problems to mitigate contamination. We first compare three canonical learning paradigms under matched memorization. RL converts memorization into near-transfer more efficiently than SFT-family baselines, while ICL exhibits strong but correspondence-dependent transfer. We then use the Spectrum to diagnose within-family variants. The resulting profiles show that local gains need not expand the generalization radius: abstractions and hints mainly lift local transfer, RFT preserves a stronger far-transfer tail than reference SFT, and self-distillation or hint-assisted RL can reduce far transfer even when local transfer or optimization improves.

05.
arXiv (CS.CV) 2026-06-25

Articulat3D: Reconstructing Articulated Digital Twins From Monocular Videos with Geometric and Motion Constraints

Building high-fidelity digital twins of articulated objects from visual data remains a central challenge. Existing approaches depend on multi-view captures of the object in discrete, static states, which severely constrains their real-world scalability. In this paper, we introduce Articulat3D, a novel framework that constructs such digital twins from casually captured monocular videos by jointly enforcing explicit 3D geometric and motion constraints. We first propose Motion Prior-Driven Initialization, which leverages 3D point tracks to exploit the low-dimensional structure of articulated motion. By modeling scene dynamics with a compact set of motion bases, we facilitate soft decomposition of the scene into multiple rigidly moving groups. Building on this initialization, we introduce Geometric and Motion Constraints Refinement, which enforces physically plausible articulation through learnable kinematic primitives parameterized by a joint axis, a pivot point, and per-frame motion scalars, yielding reconstructions that are both geometrically accurate and temporally coherent. Extensive experiments demonstrate that Articulat3D achieves state-of-the-art performance on synthetic benchmarks and real-world casually captured monocular videos, significantly advancing the feasibility of digital twin creation under uncontrolled real-world conditions. Our project page is available at https://maxwell-zhao.github.io/Articulat3D/.

06.
medRxiv (Medicine) 2026-06-17

Adverse Childhood Experiences Reorganise the Brain-Personality Network Across the Psychosis Spectrum

Exposure to adverse childhood experiences is a pervasive risk factor for psychosis, exhibiting a linear relationship across the psychosis spectrum from subclinical schizotypal traits to schizophrenia spectrum disorders. While this association is often conceptualised within the vulnerability-stress framework, the systemic mechanisms through which childhood trauma reconfigures the brain-personality interactome remain poorly understood. We examined clinical, neuropsychological, and neuroimaging data from a sample of low- and high-schizotypy individuals, and patients with a diagnosis of schizophrenia spectrum disorder (N=120). Our aim was to map how trauma reconfigures interactions between neurobiology and schizotypal phenomenology. We adopted a mixed graphical model approach to jointly estimate conditional dependencies between childhood trauma, regional brain morphometry, and schizotypal traits across the psychosis spectrum. Our results show that childhood trauma reconfigures the brain-personality network, shifting it from a state driven by cognitive processes to one anchored in emotional (limbic) reactivity. This transition is marked by the increased influence of impulsive traits and a significant strengthening of connections within the salience network. These changes converge with a reduced thickness of the frontal executive regions, the brain's control centres, identified in our models. Collectively, our results suggest a structural phenomenological decoupling, where trauma conditioned affective circuits may bypass weakened top-down regulatory controls. These findings highlight the necessity of using integrative frameworks to capture how trauma fundamentally reshapes the relationship between the brain and schizotypal personality.

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

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

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

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

KeepLoRA++: Continual Learning with Layer-Scaled Residual Gradient Adaptation

Continual learning for pre-trained vision-language models requires balancing three competing objectives: retaining pre-trained knowledge, preserving knowledge from a sequence of learned tasks, and maintaining the plasticity to acquire new knowledge. This paper presents KeepLoRA++, balancing these objectives through a unified dual-dimensional knowledge retention mechanism. We analyze knowledge distribution of Transformer architecture from both inter-layer and intra-layer perspectives. The inter-layer perspective examines how retention is distributed across layers, while the intra-layer perspective focuses on the parameter space within each layer. Our analysis reveals a structural property: general transferable knowledge is mainly encoded in the shallow layers and the principal subspace of the parameters, while task-specific adaptations are localized in the deep layers and the residual subspace. Motivated by this insight, KeepLoRA++ introduces a layer-scaled residual gradient adaptation method. New tasks are learned by restricting LoRA parameter updates to the residual subspace, combined with a shallow-to-deep layer scaling, to prevent interference with previously acquired capabilities. Specifically, the gradient of a new task is projected onto a subspace orthogonal to both the principal subspace of the pre-trained model and the dominant directions of previous task features, while simultaneously assigning smaller update magnitudes to shallow layers and larger ones to deeper layers. Our theoretical analysis and empirical evaluations confirm that KeepLoRA++ successfully balances these three competing objectives, consistently outperforming representative baselines across image classification, visual question answering, and video understanding tasks.

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

Scalable Graph Condensation with Evolving Capabilities

arXiv:2502.17614v3 Announce Type: replace Abstract: The rapid growth of graph data creates significant scalability challenges as most graph algorithms scale quadratically with size. To mitigate these issues, Graph Condensation (GC) methods have been proposed to learn a small graph from a larger one, accelerating downstream tasks. However, existing approaches critically assume a static training set, which conflicts with the inherently dynamic and evolving nature of real-world graph data. This work introduces a novel framework for continual graph condensation, enabling efficient updates to the distilled graph that handle data streams without requiring costly retraining. This limitation leads to inefficiencies when condensing growing training sets. In this paper, we introduce GECC (\underline{G}raph \underline{E}volving \underline{C}lustering \underline{C}ondensation), a scalable graph condensation method designed to handle large-scale and evolving graph data. GECC employs a traceable and efficient approach by performing class-wise clustering on aggregated features. Furthermore, it can inherit previous condensation results as clustering centroids when the condensed graph expands, thereby attaining an evolving capability. This methodology is supported by robust theoretical foundations and demonstrates superior empirical performance. Comprehensive experiments including real world scenario show that GECC achieves better performance than most state-of-the-art graph condensation methods while delivering an around 1000$\times$ speedup on large datasets.

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

Decoupled Object-Centric Video Understanding for Generating Robotic Manipulation Commands

Translating video demonstrations into executable robot commands remains challenging because existing methods often fail to identify which objects are functionally involved in the demonstrated action. As a result, they may generate commands that are linguistically plausible but operationally ambiguous. We propose an object-centric video understanding framework that decouples action recognition from object identification to generate precise, grammar-free manipulation commands. Our approach integrates Temporal Shift Modules (TSM) for efficient spatio-temporal action classification with a novel Object Selection algorithm that identifies task-relevant objects through trajectory-based role classification, blur detection, and overlap minimization. The selected objects are then processed by Vision-Language Models (VLMs) for robust category recognition and zero-shot generalization. Evaluated on a modified Something-Something V2 dataset, our method achieves 86.79\% action classification accuracy and BLEU-4 scores of 0.337 on standard objects and 0.261 on novel objects. These results improve over the strongest task-specific baseline by 80.2\% and 143.9\%, respectively. Larger gains are observed in METEOR and CIDEr, reaching 157.9\% and 171.7\% on novel objects. Across all semantic metrics, our approach consistently outperforms task-specific methods and remains competitive with, or surpasses, large general-purpose VLMs while retaining a modular, object-centric design.

11.
arXiv (CS.AI) 2026-06-16

Estimating Mutual Information between Time Series and Temporal Event Sequences Across Diverse Analysis Tasks

arXiv:2606.01602v2 Announce Type: replace-cross Abstract: Pairwise dependence measures such as correlation and causality are fundamental to temporal data mining, yet there is still no principled and robust way to quantify dependence between heterogeneous data types, especially between continuous time series and discrete temporal event sequences. Existing approaches rely on ad hoc transformations or mutual-information estimators that are highly sensitive to quantization, repeated values, and event redundancy, leading to biased or unstable results in practice. We propose a nonparametric mutual information estimator that directly measures the dependence between time series and event sequences without data transformation, learning, or ad hoc discretization. Our method models the continuous-discrete duality of real-world time series to handle quantization and repeated-value artifacts and introduces a latent event clustering strategy to mitigate bias from event co-occurrence and redundancy. Together, these yield a robust and unified framework that bridges discrete and continuous mutual information. We evaluate the proposed estimator on four representative tasks: discrete-continuous time-delayed mutual information for causality analysis, global and local temporal repetition discovery, discrete covariate selection for time series forecasting, and continuous feature selection for classification. Experiments on synthetic and real-world datasets show consistent improvements over existing methods in accuracy, robustness, and interpretability, positioning our approach as a general-purpose dependence operator for heterogeneous temporal data, similar to Pearson correlation for homogeneous time series. Code available at: https://github.com/HaojiHu/Multimodal-Temporal-Data-Quantification

12.
arXiv (CS.AI) 2026-06-25

Gradient-based inverse lithography for EUV masks via the waveguide method and a physics-informed neural operator

arXiv:2606.25753v1 Announce Type: cross Abstract: Gradient-based inverse lithography technology~(ILT) for extreme ultraviolet~(EUV) masks is presented. A novel framework treats the differentiable waveguide method and the recently proposed waveguide neural operator~(WGNO) as end-to-end physics engines, recovering the permittivity of the absorber of the mask through automatic differentiation of the full forward diffraction model. Numerical experiments on realistic 2D and 3D absorbers of the mask (TaBN, La, U) at $\lambda{=}11.2$~nm show that the considered ILT methods make it possible to obtain a mask structure that achieves the desired field on the wafer.

13.
Nature (Science) 2026-06-24

GW250114 reveals signatures of post-merger black-hole horizon

Authors:

The horizon of a black hole, the ‘surface of no return’, is characterized by its rotation frequency ΩH and surface gravity κ. A striking signature is that any infalling object appears to orbit at ΩH owing to frame dragging, while its emitted signals decay exponentially at a rate set by κ as a consequence of gravitational redshift. Recent theoretical work1 predicts that gravitational waves from binary black-hole mergers carry direct imprints of the properties of the merger remnant in the form of a ‘direct wave’. This gravitational-wave component oscillates near 2ΩH, reflecting the horizon’s frame dragging, and decays at an increasing rate characterized by κ, with additional screening from the black hole’s spacetime. Here we report observational evidence of a direct wave in GW2501142, with a 90% credible matched-filter signal-to-noise ratio of $${15.8}_{-0.5}^{+0.1}$$ ( $${17.1}_{-0.4}^{+0.1}$$ ) in the LIGO Hanford (Livingston) detector. The measured properties are in full agreement with theoretical predictions for a Kerr black hole. These findings establish an observational channel to directly measure frame-dragging effects in black-hole ergospheres and explore (near-)horizon physics in dynamical, strong-gravity regimes. The observation of a direct wave after the merger of two black holes reveals signatures associated with the remnant black-hole horizon, establishing an observational channel to directly measure frame-dragging effects in black-hole ergospheres and probe the horizon surface gravity.

14.
arXiv (CS.LG) 2026-06-12

Viral Proteins Reveal Geometry of Protein Language Models

arXiv:2606.12609v1 Announce Type: new Abstract: Protein language models are trained on highly imbalanced datasets, raising the question of how they represent underrepresented biological sequences. Using viral proteins as a case study across ESM model families, we identify a dominant nativeness axis in embedding space, aligned with masked reconstruction perplexity, that orders sequences from well-modeled cellular proteins through viral proteins to shuffled and random sequences. Scaling contracts this axis unevenly across viral families. Despite this, protein language model embeddings retain viral-specific signal: viral proteins remain linearly separable beyond zero-shot perplexity and shallow sequence features. Together, these results suggest that pLM representations are structured by a general notion of nativeness while preserving information specific to distinct biological groups.

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

A Stochastic ISCS Markov Model for Fake News Propagation

Authors:

arXiv:2606.18282v1 Announce Type: cross Abstract: This paper studies the propagation of fake news through a stochastic rumor spreading model based on Markov chains. Inspired by classical epidemiological SIR models, we consider a generalization of the Daley-Kendall framework for rumours that incorporates fact-checkers, following the Ignorant/Spreader/Checker/Stifler model introduced in Piqueira (2020). The model analyzes the influence of checkers on fake news dynamics. Numerical simulations are used to illustrate the behavior of the system and the impact of fact-checkers.

16.
arXiv (CS.CV) 2026-06-24

Differential Unfolding: Efficient Unfolding Reconstruction for Video Snapshot Compressive Imaging

While Deep Unfolding Networks (DUNs) dominate video Snapshot Compressive Imaging (SCI), they remain constrained by a uniform design philosophy. Existing methods repeatedly stack high-complexity priors with identical structures, ignoring the fact that optimization trajectories converge toward static states. This results in representation stagnation, where high-cost computations are wasted on minimal feature updates. To address this inefficiency, we present Differential Unfolding (DU), a heterogeneous framework that replaces uniform repetition with dynamic evolution. Central to DU is the Differential Evolutionary Framework (DEF), which partitions the unfolding process into two complementary roles: structural anchoring and differential evolution. In this scheme, high-parameter general stages are sparsely deployed to generate high-fidelity feature foundations. Complementing these, lightweight differential stages employ a Differential Representation Prior (DRP) to propagate and refine these foundational features through a differential mechanism. By integrating Differential Representation Attention (DRA) for evolving attention maps and a Differential Modulated FFN (DM-FFN) for feature rectification, DRP effectively models cross-stage variations with minimal overhead. By focusing computational resources on dynamic evolution rather than static redundancy, DU achieves a superior trade-off between accuracy and efficiency. Extensive experiments verify that our method establishes new state-of-the-art results while significantly slashing computational overhead. https://github.com/Muyuan-Zhang/DU

17.
arXiv (CS.LG) 2026-06-18

Reinforcement Learning for Accelerated Aerodynamic Shape Optimisation

arXiv:2507.17786v2 Announce Type: replace Abstract: We introduce a reinforcement learning (RL) based adaptive optimization algorithm for aerodynamic shape optimization focused on dimensionality reduction. The form in which RL is applied here is that of a surrogate-based, actor-critic policy evaluation MCMC approach allowing for temporal 'freezing' of some of the parameters to be optimized. The goals are to minimize computational effort, and to use the observed optimization results for interpretation of the discovered extrema in terms of their role in achieving the desired flow-field. By a sequence of local optimized parameter changes around intermediate CFD simulations acting as ground truth, it is possible to speed up the global optimization if (a) the local neighbourhoods of the parameters in which the changed parameters must reside are sufficiently large to compete with the grid-sized steps and its large number of simulations, and (b) the estimates of the rewards and costs on these neighbourhoods necessary for a good step-wise parameter adaption are sufficiently accurate. We give an example of a simple fluid-dynamical problem on which the method allows interpretation in the sense of a feature importance scoring.

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

Carbon-Aware Governance Gates: An Architecture for Sustainable GenAI Development

arXiv:2602.19718v2 Announce Type: replace-cross Abstract: The rapid adoption of Generative AI (GenAI) in the software development life cycle (SDLC) increases computational demand, which can raise the carbon footprint of development activities. At the same time, organizations are increasingly embedding governance mechanisms into GenAI-assisted development to support trust, transparency, and accountability. However, these governance mechanisms introduce additional computational workloads, including repeated inference, regeneration cycles, and expanded validation pipelines, increasing energy use and the carbon footprint of GenAI-assisted development. This paper proposes Carbon-Aware Governance Gates (CAGG), an architectural extension that embeds carbon budgets, energy provenance, and sustainability-aware validation orchestration into human-AI governance layers. CAGG comprises three components: (i) an Energy and Carbon Provenance Ledger, (ii) a Carbon Budget Manager, and (iii) a Green Validation Orchestrator, operationalized through governance policies and reusable design patterns.

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

What sentiment analysis can't see: Measuring whether customers were helped, and what went wrong, across 70,000 support conversations

Most companies read their customer support data at scale using sentiment analysis, which measures how customers sound rather than whether they were satisfied with the result. We tested a richer alternative on 70,450 support conversations from a leading online fundraising platform: alongside tone, we used GPT-5.4 to estimate each customer's satisfaction and to flag whether they reported a concrete problem, then validated all three readings against the 1-to-5 ratings customers left on the conversations they rated. The satisfaction estimate tracked those ratings far better than sentiment did, correlating at 0.47 against 0.36 and flagging unhappy customers with far fewer false alarms. The structured read also sees what sentiment cannot: tone and satisfaction disagree in 44% of conversations, a single "Neutral" label hides everything from quietly satisfied customers to ones who quietly gave up, and the largest group of all is "tolerated friction," customers who are satisfied but still reporting a fixable problem, a standing issue that no sentiment-based dashboard can surface. The broader finding is that LLM-based annotation can capture far more than the tonality of a customer's language, offering strong potential for new business metrics grounded instead in the customer's state (whether they were satisfied) and the cause of their problem extracted directly from the raw textual data of interactions and feedback.

20.
arXiv (CS.LG) 2026-06-24

Sesame: Structure-Aware Molecular Generation via Spatial Density-Map Conditioning

arXiv:2606.23856v1 Announce Type: new Abstract: Generative molecular models for drug design are a promising direction with much active research. In the next phase of computational drug design, such models will need to understand small molecule structure and protein-ligand interactions, and they will need to possess the machinery to generate molecules de novo. Incorporating each feature poses a critical challenge. Equally important, yet often treated as secondary, is the ability to grow a molecule from a partial starting point – a scaffold or fragment supplied by a chemist – which is the central operation of lead optimization. We present Sesame (Spatial Evoformer for a Structure-Aware Molecular Engine), a diffusion-based molecular generation model that leverages a novel spatial pairformer module to condition on partial molecular structure and the surrounding protein pocket, both expressed as continuous spatial density maps. This single conditioning mechanism supports both de novo generation and fragment-conditioned lead optimization, letting a medicinal chemist prune a hit to a scaffold and have Sesame grow it in productive ways. In addition to this module, we also introduce a diffusion framework for joint denoising of atom types, bond types, and positions, along with a trajectory finetuning scheme that trains on the model's own sampling rollouts to improve generation quality. Sesame is trained on a large corpus of ligand-only and protein-ligand datasets.

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

Learning to Refine Hidden States for Reliable LLM Reasoning

arXiv:2606.17524v1 Announce Type: new Abstract: Large language models show strong reasoning ability, but their internal reasoning process can remain unstable in complex multi-step settings, where early hidden-state errors may propagate to incorrect predictions. We propose ReLAR, a reinforcement-guided latent refinement framework that iteratively updates hidden representations before decoding. ReLAR maintains a compact latent reasoning state and uses learned depth and action controllers to adaptively determine both the number and direction of refinement steps. The controllers are trained with a policy gradient objective based on step-wise likelihood improvement, enabling efficient input-dependent reasoning without explicit chain-of-thought generation. Experiments on medical, mathematical, multi-hop reasoning, and open-ended generation benchmarks show that ReLAR improves accuracy, generation quality, and reasoning stability with substantially lower inference overhead than explicit reasoning baselines.

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

ALAS: An Automatic Latent Alignment Score for Audio Language Models

Large Language Models (LLMs) are extended into Speech-LLMs, and the quality of the audio–text alignment they learn affects most downstream Spoken Language Understanding (SLU) behavior. Yet despite a growth of fusion strategies, there is no standard way to measure how well a Speech-LLM internally binds audio frames to text tokens. We introduce ALAS (Automatic Latent Alignment Score), a model and task-agnostic metric that probes the LLM's per-layer hidden states, scoring the cross-modal cosine similarity between audio and text representations against a Whisper-derived reference. ALAS needs only a frozen forward pass and an off-the-shelf ASR reference, with no training or fitted classifier, and is calibrated to an interpretable uniform baseline comparable across tasks. Applying ALAS to four open-source Speech-LLMs (AF3, Qwen2-Audio, Qwen-Omni, SALMONN) across emotion recognition (IEMOCAP), open-ended SQA (LibriSQA), and multi-choice audio understanding (MMAU-speech), we find that the depth and strength of alignment reflect each model's audio-encoder design and the acoustic-versus-semantic demands of the task, and that ALAS tracks but does not duplicate task accuracy, exposing models that score well without genuinely grounding in the audio. We release ALAS as an open-source library so that practitioners can probe their own Speech-LLMs or try it on new tasks.

23.
arXiv (CS.CL) 2026-06-19

Improving Alignment Between Human and Machine Codes: An Empirical Assessment of Prompt Engineering for Construct Identification in Psychology

Due to their architecture and vast pre-training data, large language models (LLMs) demonstrate strong text classification performance. However, LLM output - here, the category assigned to a text - depends heavily on the wording of the prompt. While literature on prompt engineering is expanding, few studies focus on classification tasks, and even fewer address domains like psychology, where constructs have precise, theory-driven definitions that may not be well represented in pre-training data. We present an empirical framework for optimizing LLM performance for identifying constructs in texts via prompt engineering. We experimentally evaluate five prompting strategies – codebook-guided empirical prompt selection, automatic prompt engineering, persona prompting, chain-of-thought reasoning, and explanatory prompting - with zero-shot and few-shot classification. We find that persona, chain-of-thought, and explanations do not fully address performance loss accompanying a badly worded prompt. Instead, the most influential features of a prompt are the construct definition, task framing, and, to a lesser extent, the examples provided. Across three constructs and two models, the classifications most aligned with expert judgments resulted from a few-shot prompt combining codebook-guided empirical prompt selection with automatic prompt engineering. Based on our findings, we recommend that researchers generate and evaluate as many prompt variants as feasible, whether human-crafted, automatically generated, or ideally both, and select prompts and examples based on empirical performance in a training dataset, validating the final approach in a holdout set. This procedure offers a practical, systematic, and theory-driven method for optimizing LLM prompts in settings where alignment with expert judgment is critical.

24.
arXiv (CS.CL) 2026-06-11

GrowLoop: Self-Evolving Conversation Evaluation Seeded by Human

With the rapid advancement of large language models, evaluating human-likeness in open-ended conversation has become increasingly important. However, human-likeness is a form of tacit knowledge that humans perceive intuitively, yet the underlying criteria resist explicit formulation. Human judgments vary widely, with strong agreement on some cases and legitimate disagreement on others. Meanwhile, the criteria behind human judgments remain implicit, leaving no clear basis for constructing cases. Further, what counts as human-likeness is not static, but evolving with model capability and human expectations. Despite progress in evaluation methods such as expert-authored benchmarks, Reward Models, and self-evolving benchmarks, none addresses all three challenges simultaneously. Therefore, we propose GrowLoop, a self-evolving conversation evaluation system that continuously adapts as models advance and scenarios shift. Starting from minimal human seed annotations, LLM agents iteratively extract and refine evaluation rubrics through Heuristic Learning. Human-AI agreement is required where annotators converge, while only plausibility is expected where they diverge. Moreover, the Rubric-Case co-evolution mechanism enables continuous evolution. When the evaluation target shifts, new human seeds expand the system's coverage accordingly. When applied to human-likeness evaluation in open-ended conversation, the AI judge guided by these rubrics not only substantially outperforms existing methods in alignment with human judgments, but also uncovers issues that annotators overlook. The resulting benchmark effectively discriminates models across capability tiers and reveals where they fall short, while generalizing to new scenarios and adapting as models advance. Our work shifts the benchmarking paradigm from manual updates or difficulty scaling to comprehensive, continuous self-evolution.

25.
arXiv (CS.AI) 2026-06-19

AI-enhanced tuning of quantum dot Hamiltonians toward Majorana modes

arXiv:2601.02149v4 Announce Type: replace-cross Abstract: We propose a neural network-based model capable of learning the broad landscape of working regimes in quantum dot simulators, and using this knowledge to autotune these devices - based on transport measurements - toward obtaining Majorana modes in the structure. The model is trained in an unsupervised manner on synthetic data in the form of conductance maps, using a physics-informed loss that incorporates key properties of Majorana zero modes. We show that, with appropriate training, a deep vision-transformer network can efficiently memorize relation between Hamiltonian parameters and structures on conductance maps and use it to propose parameters update for a quantum dot chain that drive the system toward topological phase. Starting from a broad range of initial detunings in parameter space, a single update step is sufficient to generate nontrivial zero modes. Moreover, by enabling an iterative tuning procedure - where the system acquires updated conductance maps at each step - we demonstrate that the method can address a much larger region of the parameter space.