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01.
arXiv (CS.CL) 2026-06-17

A Multifaceted Analysis of Social Biases in Large Language Models

Large language models (LLMs) have rapidly become indispensable tools for acquiring information and supporting human decision-making. However, ensuring that these models uphold fairness across varied contexts is critical to their safe and responsible deployment. In this study, we undertake a comprehensive examination of four widely adopted LLMs, probing their underlying biases and inclinations across the dimensions of politics, ideology, alliance, language, and gender. Through a series of carefully designed experiments, we investigate their political neutrality using news summarization, ideological biases through news stance classification, tendencies toward specific geopolitical alliances via United Nations voting patterns, language bias in the context of multilingual story completion, and gender-related affinities as revealed by responses to the World Values Survey. Results indicate that while the LLMs are aligned to be neutral and impartial, they still show biases and affinities of different types.

02.
arXiv (CS.CL) 2026-06-17

Perceptual compensation for tonal context in self-supervised speech models

This study examines the extent to which the wav2vec2.0 architecture exhibits evidence of compensation for phonological context. We conducted a pseudo-replication of a perceptional compensation experiment on Mandarin Chinese tones, and compared the embedding similarities and probing classifier outputs between a purely self-supervised pre-trained model and a model fine-tuned for Mandarin ASR. No evidence of compensation was found in the embedding similarities of the purely pre-trained model. Probing classifiers showed some evidence of compensation in addition to the expected layer-wise improvements in categorization, but failed to replicate human performance on isolated test syllables. Our findings contrast with previous reports of sensitivity to phonological structure emerging through pre-training alone, and suggest that supervised objectives may be necessary to encourage the abstraction of at least some types of phonological regularities.

03.
arXiv (quant-ph) 2026-06-16

High-performance gates on trapped ion qubits using counterpropagating pulse-shaped laser beams

arXiv:2606.15672v1 Announce Type: new Abstract: Highly-localized light-matter interactions are necessary for scaling trapped-ion architectures. In hyperfine qubits, counterpropagating beams generate entangling gates by coupling with motion, but this effect is undesirable during single-qubit operations. For that reason, single-qubit gates are traditionally implemented with copropagating beams, and the coexistence of two beam geometries adds hardware and computational overhead. In an effort towards collective performance improvement with minimal overhead, we design and implement pulse-amplitude and dephasing robust dynamically corrected gates using Space Curve Quantum Control (SCQC) and compare them against the constant-amplitude gate implementation. We perform gate set tomography on a four-qubit trapped-ion register, and we discover more than 50% error reduction when robust pulses are used. We find that counterpropagating robust gates often outperform their copropagating counterparts and reach error rates as low as $(3.59 \pm 1.25)\cdot 10^{-3}$, using diamond distance as a metric. This value establishes a laser-driven-gate error reference and is merely an order of magnitude higher than the best reported $microwave$ gate on a $single$ ion. Additional experiments reveal that robust pulses can effectively suppress non-Markovian errors that grow during runtime. Our work challenges the widely accepted belief that copropagating gates should be preferred for their weak motional coupling and invites the adoption of high-performance robust pulses that suppress multiple noise sources of the trapped-ion error budget.

04.
arXiv (CS.CV) 2026-06-15

SA4Depth: Consistent Pose-Depth Scale Alignment for Self-Supervised Monocular Depth Estimation

Self-supervised depth estimation from monocular sequences relies on the joint learning of a depth and a pose network. Despite abundant research done to improve the depth network, efforts on the pose remain limited. In this context, even when depth is estimated up to scale, we highlight the importance of the alignment between the scene scales estimated by the pose and depth nets. Then, we introduce SA4Depth, an approach to improve this alignment and boost the depth predictions while keeping the inference time unchanged. Our proposed method uses the depth estimated during training to reproject learnable visual features across consecutive frames and refine the pose estimates by reducing feature alignment residuals. With our method, the estimated scene scales by the separate depth and pose networks are aligned, and the prediction scale consistency is improved across different sequences. Our differentiable refinement integrates seamlessly into existing self-supervised pipelines and substantially improves their depth estimates. We demonstrate this with extensive experiments both outdoors and indoors on KITTI, Cityscapes, and NYUv2. Additionally, results on KITTI Odometry confirm the effectiveness of our pose refinement. Our code is available at https://github.com/Runningchauncey/SA4Depth .

05.
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

作者:

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.

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

Quantifying Consistency in LLM Logical Reasoning via Structural Uncertainty

arXiv:2606.17312v1 Announce Type: new Abstract: Large language models can arrive at the same answer through reasoning paths that are unstable, contradictory, or difficult to rank consistently – a failure mode especially prevalent in multi-step deductive reasoning. Existing methods assess reliability primarily through output dispersion – measuring how much sampled answers differ – but this discards a complementary signal: whether the model can consistently rank competing reasoning candidates. We propose structural uncertainty, a consistency-aware framework derived from the stability of self-preference-induced rankings over sampled reasoning solutions. Given a query, we generate multiple candidate solutions and ask the model to judge pairwise preferences among its own outputs. We aggregate self-preferences into ranking distributions via Bradley-Terry modeling with PageRank, and decompose the signal into two entropy-based components: across-trial ranking instability and within-trial candidate ambiguity. Across five LLMs and eight benchmarks, structural signals provide information complementary to answer dispersion: on logical and mathematical reasoning tasks, the combination improves identification of unreliable instances, while on factual retrieval the structural signal collapses toward uniformity, diagnosing a regime boundary where reasoning-level consistency evaluation is uninformative. The two components relate differently to accuracy: within-trial ambiguity correlates positively with correctness – consistent with settings where multiple plausible solution paths remain competitive – while across-trial instability correlates negatively, signaling unreliable reasoning. Structural uncertainty is best understood not as a universal confidence estimator, but as a regime-sensitive evaluator of logical reasoning consistency.

07.
bioRxiv (Bioinfo) 2026-06-15

Biological meaning in protein embedding space is resolution-dependent

Protein language model embeddings are increasingly used to organise biological sequences, yet how biological meaning is encoded within embedding neighbourhoods remains poorly understood. Using two independent hierarchical enzyme systems, carbohydrate-active enzymes and peptidases, we investigated how biological interpretation changes across embedding organisations aligned to different levels of biological hierarchy. Different embedding organisations give rise to distinct neighbourhood semantics. When aligned to membership-boundary resolution, embeddings robustly separated artefacts and unrelated proteins from members of the target category. However, embeddings aligned to functional-grouping resolution maintained compositional neighbourhood structure for multi-domain proteins spanning more than one functional or catalytic group. Finally, embeddings aligned to local-family resolution recovered compact family-like neighbourhoods, including families withheld from training, while weakening broader membership-boundary and functional-grouping relationships. Moreover, embeddings optimised toward the same level of biological organisation retain different biological relationships depending on optimisation trajectory employed. Together, our results show that proximity in protein embedding space has no fixed biological interpretation. Instead, biological meaning emerges across embedding resolutions through selective preservation of different forms of biological organisation.

08.
arXiv (CS.LG) 2026-06-15

Adaptive Identification and Modeling of Clinical Pathways with Process Mining

arXiv:2512.03787v2 Announce Type: replace Abstract: Clinical pathways are specialized healthcare plans that model patient treatment procedures. They are developed to provide criteria-based progression and standardize patient treatment, thereby improving care, reducing resource use, and accelerating patient recovery. However, manual modeling of these pathways based on clinical guidelines and domain expertise is difficult and may not reflect the actual best practices for different variations or combinations of diseases. We propose a two-phase modeling method using process mining, which extends the knowledge base of clinical pathways by leveraging conformance checking diagnostics. In the first phase, historical data of a given disease is collected to capture treatment in the form of a process model. In the second phase, new data is compared against the reference model to verify conformance. Based on the conformance checking results, the knowledge base can be expanded with more specific models tailored to new variants or disease combinations. We demonstrate our approach using Synthea, a benchmark dataset simulating patient treatments for SARS-CoV-2 infections with varying COVID-19 complications. The results show that our method enables expanding the knowledge base of clinical pathways with sufficient precision, peaking to 95.62% AUC while maintaining an arc-degree simplicity of 67.11%.

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

GENEB: Why Genomic Models Are Hard to Compare

Progress in genomic foundation models is difficult to assess due to fragmented benchmarks, incompatible evaluation protocols, and task-specific reporting. As a result, claims of superiority or generality across models are often not directly comparable. We introduce GENEB, a large-scale diagnostic benchmark that evaluates frozen representations from 40 genomic foundation models across 100 tasks spanning 13 functional categories under a unified probing-based protocol, including few-shot regimes. GENEB enables controlled comparison across model scale, architecture, tokenization, and pretraining data while explicitly exposing task-level trade-offs. Our analysis shows that aggregate leaderboards are unstable: model rankings vary sharply across task categories, scale provides only modest and inconsistent gains, and architectural and pretraining alignment frequently outweigh parameter count. These results highlight limitations of current evaluation practices and position GENEB as a reference framework for principled comparison and category-aware model selection in genomic machine learning.

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

Vision-Reasoning-Guided Occlusion Removal from Light Fields

Occlusion-robust scene recovery remains a major challenge in computational imaging, particularly in natural environments where dense foreground vegetation severely limits visibility. We propose a vision-reasoning-guided light field occlusion removal framework that combines the visibility recovery capability of light field integration (LFI) with the semantic reasoning capacity of vision-language models (VLMs). Multi-view observations are first integrated via LFI to suppress foreground occlusions and produce an initial visibility-enhanced representation. A VLM is then incorporated as a conditional semantic prior to restore degraded structures and recover fine details, guided by the observed measurements. To improve recovery consistency and reduce hallucination artifacts, we introduce a multi-sample fusion strategy that aggregates multiple generated hypotheses into a unified estimate. Experimental results on synthetic and real-world datasets demonstrate state-of-the-art performance, achieving the highest average SSIM across four synthetic light field benchmark scenes (4-Syn) and strong generalization across structured and unstructured acquisition settings. These results highlight the effectiveness of combining physical imaging constraints with vision-language reasoning for robust perception under severe occlusion, with applicability to search-and-rescue and exploratory robotic navigation.

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

JE-IRT: A Geometric Lens on LLM Abilities through Joint Embedding Item Response Theory

Standard LLM evaluation practices compress diverse abilities into single scores, obscuring their inherently multidimensional nature. We present JE-IRT, a geometric item-response framework that embeds both LLMs and questions in a shared space. For question embeddings, the direction encodes semantics and the norm encodes difficulty, while correctness on each question is determined by the geometric interaction between the model and question embeddings. This geometry replaces a global ranking of LLMs with topical specialization and enables smooth variation across related questions. Building on this framework, our experimental results reveal that out-of-distribution behavior can be explained through directional alignment, and that larger norms consistently indicate harder questions. Moreover, JE-IRT naturally supports generalization: once the space is learned, new LLMs are added by fitting a single embedding. The learned space further reveals an LLM-internal taxonomy that only partially aligns with human-defined subject categories. We also show that simple linear probes of the embedding space recover cross-subject ability directions, such as an arithmetic axis that highlights quantitatively demanding questions in seemingly distant subjects like virology and global facts. JE-IRT thus establishes a unified and interpretable geometric lens that connects LLM abilities with the structure of questions, offering a distinctive perspective on model evaluation and generalization.

13.
arXiv (CS.CV) 2026-06-16

Tool-IQA: Augmenting Image Quality Assessment with Simple Tools

Vision-Language Models (VLMs) have been increasingly adopted for Image Quality Assessment (IQA). However, current methods typically employ a static one-shot scoring paradigm, despite the fact that humans assess image quality through dynamic visual inspection, e.g., selectively adjusting views to verify details and subtle artifacts. Specifically, relying solely on a single-pass observation introduces two primary limitations: first, perceiving the image only at a global scale restricts the assessment of finer local details; second, the original intensity distribution of the image may overwhelm the visibility, leading to insufficient inspection of image quality. To address these issues, we propose Tool-IQA, shifting the assessment mechanism from passive scoring to a tool-augmented workflow. In particular, we equip VLMs with simple yet effective view tools: a Magnifier to inspect local details, and a Gamma Corrector to uncover visibility and hidden artifacts. The assessment follows a structured pipeline that consists of an initial observation with rubric notes, a tool-augmented in-depth inspection, and a final quantification for calibrated quality score. Furthermore, to ensure efficient and purposeful tool callings, we introduce a batch-aware training strategy to reward tool interactions that can yield positive contributions rather than simply encouraging usage. Experiments on a variety of IQA benchmarks demonstrate that, with effective tool calling and calibrated assessment, our proposed Tool-IQA significantly outperforms existing state-of-the-art models, e.g., it achieves a PLCC of 0.854 on the challenging CLIVE dataset.

14.
arXiv (CS.CL) 2026-06-11

Neuron-based Personality Trait Induction in Large Language Models

Large language models (LLMs) have become increasingly proficient at simulating various personality traits, an important capability for supporting related applications (e.g., role-playing). To further improve this capacity, in this paper, we present a neuron-based approach for personality trait induction in LLMs, with three major technical contributions. First, we construct PersonalityBench, a large-scale dataset for identifying and evaluating personality traits in LLMs. This dataset is grounded in the Big Five personality traits from psychology and is designed to assess the generative capabilities of LLMs towards specific personality traits. Second, by leveraging PersonalityBench, we propose an efficient method for identifying personality-related neurons within LLMs by examining the opposite aspects of a given trait. Third, we develop a simple yet effective induction method that manipulates the values of these identified personality-related neurons. This method enables fine-grained control over the traits exhibited by LLMs without training and modifying model parameters. Extensive experiments validate the efficacy of our neuron identification and trait induction methods. Notably, our approach achieves comparable performance as fine-tuned models, offering a more efficient and flexible solution for personality trait induction in LLMs. We provide access to all the mentioned resources at https://github.com/RUCAIBox/NPTI.

15.
medRxiv (Medicine) 2026-06-16

Preventing postpartum depression through mitigating breastfeeding grief: A convergent parallel mixed methods study

Background: Women who did not meet their breastfeeding goals often experience breastfeeding grief (BG) and may be likely to have postpartum depression (PD). Furthermore, PD is nearly twice as common in African American (AA) women as in Non-Hispanic White women. No research exists on BG and its role in PD. This study examined the BG experiences of AA women and its possible contributions to PD symptoms. Methods: A convergent parallel mixed methods design was used. A purposive sample of 16 AA women with children aged 6 months to 2 years with BG participated in individual semi-structured interviews about their experiences of BG and completed an online survey including the Edinburgh Postnatal Depression Scale (EPDS). Qualitative and quantitative data were analyzed using reflexive thematic analysis and descriptive statistics, respectively. Both data were integrated using joint display of data and side-by-side comparison. Results: The mean age of participants was 29.5 years. Four meaning-based themes about BG were generated including: We looked forward to breastfeeding, But it did not go as expected, So we grieve, and These would have helped. From quantitative results, 87.5% of participants reported a history of PD symptoms and almost 44% had EPDS scores >11. All participants reported that experiencing BG contributed to their PD symptoms. Findings suggest that BG influenced PD symptoms in AA women without prior diagnosis of depression. Conclusions: Qualitative and quantitative findings from this novel exploratory study revealed an overlap that AA women with BG report PD symptoms. Clinicians should support women to achieve their breastfeeding goals to prevent BG and PD. Keywords: African American; Breastfeeding grief; Mental health; Mixed methods; Postpartum depression

16.
arXiv (quant-ph) 2026-06-12

Quantum Otto engine powered by an anisotropic Heisenberg XYZ model under independent local magnetic fields

arXiv:2606.12877v1 Announce Type: new Abstract: We study a quantum Otto heat engine whose working substance is an anisotropic two-qubit Heisenberg XYZ model. Independent local magnetic fields are used to control each spin individually. The influence of the longitudinal coupling, anisotropy, transverse coupling, and local fields on the net work output and efficiency is systematically examined. Reducing the longitudinal coupling is found to markedly improve both the maximum work and the peak efficiency. The engine performance reaches an optimum at a particular value of the anisotropy parameter. A local work analysis clarifies how work is produced during the cycle. Because of the asymmetric local fields and the intrinsic spin-spin interaction, the two qubits play markedly different thermodynamic roles; the interaction term itself contributes crucially to the total work. We further analyze the variation of quantum entanglement, quantified by concurrence, along the cycle. The results indicate that a pronounced change in entanglement between the hot and cold isomagnetic strokes is closely correlated with the efficiency enhancement. This work offers new insight into the operating principles and control of quantum Otto heat engines.

17.
arXiv (CS.AI) 2026-06-12

Counterfactual Credit Policy Optimization for Multi-Agent Collaboration

arXiv:2603.21563v5 Announce Type: replace Abstract: Collaborative multi-agent large language models (LLMs) can solve complex reasoning tasks by decomposing roles, but reinforcement learning for such systems is limited by credit assignment: shared terminal rewards obscure individual contributions and can encourage free-riding. We introduce two optimizer-agnostic credit assignment methods for converting joint outcomes into agent-specific learning signals. Counterfactual Credit for Policy Optimization (CCPO) estimates an agent's marginal contribution by comparing the realized joint outcome with a counterfactual outcome where that agent is removed. Self-Evaluated Credit for Policy Optimization (SEPO) uses constrained self- and peer-evaluations as a verifier-anchored credit signal while keeping the external task outcome dominant. Both operate at the reward-construction layer rather than as policy optimizers, producing role-specific rewards or advantages for GRPO, GSPO, or REINFORCE++. We instantiate these credit signals in a sequential Think–Solve setting and evaluate them on mathematical reasoning benchmarks. Results show that explicit credit assignment often improves dual-agent reasoning, especially on MATH500 and several out-of-distribution settings, while gains vary across models and datasets. Our code is available at: https://github.com/bhai114/ccpo.

18.
arXiv (CS.LG) 2026-06-15

Running the Gauntlet: Re-evaluating the Capabilities of Agents Beyond Familiar Environments

arXiv:2606.14397v1 Announce Type: new Abstract: As agentic systems continue to evolve and are widely deployed in real-world scenarios, there is a growing demand to faithfully evaluate their capabilities. However, current benchmarks are typically built on popular applications with relatively simple tasks and focus on a narrow set of capabilities while overlooking broader dimensions, resulting in saturated performance on modern agents and failing to probe their limitations. To this end, we introduce GauntletBench, a web-based benchmark for evaluating agent generalisation in challenging scenarios, focusing on three underexplored capabilities (temporal perception, graphical understanding, and 3D reasoning), across five less-covered professional applications (Video Editor, Workflow Builder, 3D Modeller, Flight Analyser, and Circuit Designer), each with 20 vision-intensive tasks (100 in total). Our benchmark provides a modular pipeline that comprises an environment compatible with both open- and closed-source agent frameworks, a controlled web-based application, a well-structured task suite, and an automated evaluation engine with diverse metrics. Contrary to widespread expectations, our empirical results reveal that frontier agentic systems remain far from achieving human-level performance. Even the state-of-the-art agent achieves only a 19.1% success rate on our GauntletBench, highlighting the limitations in these overlooked capabilities and generalisation. By comparison, non-expert human annotators achieve over 80% success on our challenging yet feasible tasks, revealing the substantial gap between current agent capabilities and those required for complex real-world scenarios.

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

A New Definition of Quantum Superposition

arXiv:2606.15607v1 Announce Type: new Abstract: The usual description of the superposition of two (pure quantum) states is ambiguous, since the binary operation of summation in a Hilbert space does not pass down to the quotient projective space. Even though Dirac noted this as early as 1930, it is often asserted that the superposition is a binary operation acting on two states with a value that is a unique state. The goal for this note is to motivate a rigorous, geometrical definition of the superposition of states in the setting of complex projective space, which has been argued elsewhere to be the natural geometric phase space for quantum theory. The upshot is that the new definition of the superposition of two pure states, viewed as two distinct points in the projective space, is the unique (complex) line on which those two points lie. Finally, a comparison is given between superposition and expansion in an orthonormal basis.

20.
arXiv (CS.CL) 2026-06-16

Robust Dual-Signal Fusion: Hybrid Neuro-Symbolic Gating with Compressed Chain-of-Thought Refinement for Irony Detection in Social Media Texts

Large Language Models (LLMs) natively default to literal semantic interpretations, making zero-shot irony detection a persistent challenge. We introduce the Robust Dual-Signal (RDS) Fusion framework, a hybrid neuro-symbolic architecture that compresses Chain-of-Thought (CoT) reasoning trajectories without Supervised Fine-Tuning (SFT). Evaluated on a strictly held-out TweetEval test set (N=734), RDS achieves 78.1% accuracy and a Macro F1 of 0.777, matching the absolute performance ceiling of the fine-tuned BERTweet. On the heavily imbalanced iSarcasm dataset, the frozen CoT pipeline filters 22.5% of out-of-distribution hallucinations, yielding a zero-shot Macro F1 of 0.6726 and Ironic F1 of 0.4821, outperforming multiple heavily supervised SemEval transformer ensembles. A statistical ablation confirms this structural synergy: adding the symbolic prior to the neural baseline yields no significant gain (p = 0.242), and the marginal benefit of adding the CoT pipeline to that prior is heavily compressed (p = 0.149). Only the complete, concurrent fusion of all three signals achieves a statistically validated improvement over the baseline (p = 0.005).

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

Characterizing Admissible Objective Functions for Hierarchical Clustering

arXiv:2604.23628v2 Announce Type: replace-cross Abstract: Hierarchical clustering is a fundamental task in data analysis, but classical methods have long lacked a principled objective function. Dasgupta [STOC~2016] took an important step toward addressing this gap by proposing a well-motivated objective function for cluster trees. Cohen-Addad et al. [J. ACM 2019] subsequently introduced the notion of admissibility: an objective function is admissible if, whenever the input similarity matrix admits generating trees, its minimizers are precisely those generating trees.They also gave a necessary and sufficient condition for admissibility within a family of objective functions based on aggregate intercluster similarity. We refer to this family as sum-type objective functions. However, apart from Dasgupta's original objective function, no explicit admissible objective functions in this family were provided. In this paper, we study admissible objective functions for hierarchical clustering in two directions. For sum-type objective functions, we give a complete characterization when the scaling function is a symmetric polynomial of degree at most two, and we derive sufficient conditions for degree-three polynomials. We also show that the recursive sparsest cut algorithm achieves an O$(\phi)$-approximation ratio for the admissible objective functions covered by our characterization, where $\phi$ is the approximation factor of the sparsest cut subroutine. We then introduce max-type objective functions, where cluster interaction is measured by maximum, rather than aggregate, intercluster similarity. For this class, we characterize which objective functions are admissible for arbitrary symmetric scaling functions and give a complete characterization when the scaling function is a symmetric polynomial of degree at most two.

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

CLAD: Constrained Latent Action Diffusion for Vision-Language Procedure Planning

We propose CLAD, a Constrained Latent Action Diffusion model for vision-language procedure planning in instructional videos. Procedure planning is the challenging task of predicting intermediate actions given a visual observation of a start and a goal state. However, future interactive AI systems must also be able to plan procedures using multi-modal input, e.g., where visual observations are augmented with language descriptions. To tackle this vision-language procedure planning task, our method uses a Variational Autoencoder (VAE) to learn the latent representation of actions and observations as constraints and integrate them into the diffusion process. This approach exploits that the latent space of diffusion models already has semantics that can be used. We use the latent constraints to steer the diffusion model to better generate actions. We report extensive experiments on the popular CrossTask, Coin, and NIV datasets and show that our method outperforms state-of-the-art methods by a large margin. By evaluating ablated versions of our method, we further show that the proposed integration of the action and observation representations learnt in the VAE latent space is key to these performance improvements.

23.
arXiv (CS.AI) 2026-06-18

AdsMind: A Physics-Grounded Multi-Agent System for Self-Correcting Discovery of Adsorption Configurations on Heterogeneous Catalyst Surfaces

arXiv:2606.19152v1 Announce Type: cross Abstract: Identifying the lowest-energy surface-adsorbate configuration is critical for modeling heterogeneous catalysis, yet exhaustive exploration with ab initio calculations is computationally prohibitive. Machine-learning force fields (MLFFs) accelerate structural relaxation but leave the search over the vast configurational space a major bottleneck, and open-loop large language model (LLM) agents lack a physics-grounded feedback mechanism to correct erroneous initial guesses. We propose AdsMind (Adsorption configuration discovery with Machine intelligence and relaxation feedback), a closed-loop multi-agent framework that enables autonomous error correction through MLFF relaxation feedback. Across four LLM backends, AdsMind achieves consistently high search reliability, with success rates of 100% and 98.8% on the benchmarks AA20 and OCD-GMAE62. Relative to its single-pass (1-Shot) ablation it reduces cross-backend energy dispersion, and it uses only 4.11 and 4.67 MLFF relaxations per case, respectively – an approximately 14-fold reduction over heuristic enumeration baselines. Density functional theory (DFT) validation using VASP/PBE on six representative AA20 systems shows that the reported open-loop Adsorb-Agent outputs exhibit qualitative adsorption-energy sign errors for molecular adsorbates, whereas AdsMind preserves the correct sign in all tested cases with closer quantitative agreement. AdsMind thus delivers reliability, self-reflection, and interpretability simultaneously, supporting more DFT-informed autonomous chemistry workflows.

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

Evaluating Universal Machine Learning Force Fields Against Experimental Measurements

arXiv:2508.05762v2 Announce Type: replace-cross Abstract: Universal machine learning force fields (UMLFFs) promise to revolutionize materials science by enabling rapid atomistic simulations across the periodic table. However, their evaluation has been limited to computational benchmarks that may not reflect real-world performance. We introduce UniFFBench, a comprehensive evaluation framework featuring the MinX dataset – a diverse collection of 1,500+ mineral systems spanning 85 elements, extreme thermodynamic conditions (0–5000 K, 0–1000 GPa), and structural complexity, including partial occupancy and disorder. This diversity, combined with experimental reference values for validation, enables assessment of UMLFF generalization across chemical space and conditions substantially beyond typical training scenarios. Our systematic evaluation of six state-of-the-art UMLFFs reveals a substantial ``reality gap'': models achieving impressive performance on computational benchmarks often fail when confronted with experimental complexity. Even the best-performing models exhibit higher density prediction error than the threshold required for practical applications. We observe disconnects between simulation stability and mechanical property accuracy, with prediction errors correlating with training data representation rather than the modeling method.

25.
arXiv (quant-ph) 2026-06-19

Anomalous magneto-optical response at $\mathrm{RuO_2 / WSe_2}$ van der Waals interface

arXiv:2606.20262v1 Announce Type: cross Abstract: Ruthenium dioxide ($\mathrm{RuO_2}$) has been proposed as an altermagnetic candidate, although its magnetic ground state remains controversial. Here, we probe weak interfacial magnetic states at the surface of (001)-oriented $\mathrm{RuO_2}$ films using the magnetic proximity effect (MPE) in a van der Waals heterostructure consisting of monolayer tungsten diselenide ($\mathrm{WSe_2}$) atop $\mathrm{RuO_2}$. Temperature-dependent magneto-optical spectroscopy reveals an anomalous excitonic energy shift and a deviation from conventional Varshni behavior below 55 K that are absent in an encapsulated $\mathrm{WSe_2}$ control sample. The anomalous shift reverses sign upon field cooling with opposite magnetic field polarity, indicating a magnetic origin. Polarization-resolved measurements further show a nearly field-independent and fluctuating valley splitting in $\mathrm{WSe_2 / RuO_2}$ in strong contrast to the conventional linear Zeeman splitting observed in the control bare $\mathrm{WSe_2}$ sample. These results suggest that the valley states are governed predominantly by interfacial exchange fields associated with weak surface magnetic states in $\mathrm{RuO_2}$, which do not produce a conventional linear Zeeman response within the applied magnetic field range. Importantly, this approach enables direct optical probing of emergent surface magnetism without introducing an additional ferromagnetic layer, positioning MPE-based optical probing as a tool for investigating weak surface magnetism and offering new possibilities for studying magnetic materials with controversial magnetic states.