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01.
arXiv (CS.CV) 2026-06-16

Learning Directional Semantic Transitions for Longitudinal Chest X-ray Analysis

Chest X-ray (CXR) interpretation often requires longitudinal comparison to assess disease progression. Existing approaches typically rely on temporal feature fusion or inter-study discrepancy modeling, yet remain limited in capturing subtle progression semantics and overlook the inherently directional nature of disease trajectories. In this paper, we propose ProTrans, a novel vision-language pretraining framework that formulates disease progression as a directional semantic transition between paired CXR studies. ProTrans leverages radiology reports to anchor individual CXR representations within interpretable disease states, and introduces a learnable progression feature map to explicitly encode semantic shifts between states, aligned with report-derived progression descriptions. To enforce direction-aware perception, ProTrans incorporates a reversed temporal modeling process and imposes bidirectional reconstruction consistency across states and transitions, thereby disentangling directional semantics and promoting coherent trajectory modeling. Extensive experiments on longitudinal downstream tasks, including disease progression classification and progression captioning, demonstrate that ProTrans consistently outperforms existing methods, establishing a unified pretraining framework for longitudinal CXR understanding. https://github.com/RPIDIAL/ProTrans

02.
arXiv (CS.CL) 2026-06-15

MET-Bench: Multimodal Entity Tracking for Evaluating the Limitations of Vision-Language and Reasoning Models

Entity state tracking is a necessary component of world modeling that requires maintaining coherent representations of entities over time. Previous work has benchmarked entity tracking performance in purely text-based tasks. We introduce MET-Bench, a multimodal entity tracking benchmark designed to evaluate the ability of vision-language models to track entity states across modalities. Using three domains, we assess how effectively current models integrate textual and image-based state updates. Our findings reveal a significant performance gap between text-based and image-based entity tracking. We empirically show this discrepancy primarily stems from deficits in visual reasoning rather than perception. We further show that explicit text-based reasoning strategies improve performance, yet limitations remain, especially in long-horizon multimodal tasks. We apply reinforcement learning to improve entity tracking in open-source VLMs. This yields substantial in-modality gains, but does not transfer robustly across input modalities. Our results highlight the need for improved multimodal representations and reasoning techniques to bridge the gap between textual and visual entity tracking.

03.
arXiv (quant-ph) 2026-06-15

No classical particle limit for massless quanta

arXiv:2606.14632v1 Announce Type: new Abstract: We investigate whether relativistic massless classical particles may emerge as the classical limit of massless quanta. To address this question independently of any specific dynamics, environment, or pointer basis, we develop an axiomatic and purely kinematical framework for the coarse-graining approach. In this formulation, a candidate classical phase space is taken as the outcome space of a POVM subject only to minimal classicality and covariance under the relevant spacetime symmetry group. Applying this framework to the Poincaré group, we prove a no-go theorem for massless particles: the covariance requirement is incompatible with the operational conditions for classicality. The theorem leaves open field-like limits of massless quanta, for example the emergence of electromagnetic or gravitational fields, while ruling out classical massless particles, such as classical photons or gravitons.

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

Two Wrongs, No Right: Auditing Social-Desirability Bias in LLM Annotators for Computational Social Science

作者:

LLM annotators are increasingly used in computational social science (CSS), but it is unclear whether their alignment-shaped errors preserve the empirical conclusions a researcher would report. We audit three open-source 7B instruction-tuned models (Zephyr, Mistral-Instruct, Qwen2.5-Instruct) across six TweetEval tasks under four prompt conditions (72 cells) and find that social-desirability failures do not run in a single direction. Zephyr exhibits leniency bias, systematically under-applying harmful labels (offensive language: false benign rate 0.729, false alarm rate 0.031). Mistral and Qwen exhibit overcorrection, over-applying the same labels (Mistral hate-speech FAR = 0.604). All three models exhibit neutrality bias on abortion stance, underestimating opposition prevalence by 24 to 40 percentage points and inflating the neutral label. None of the four prompting interventions we test (neutral, safety framing, depersonalized, chain-of-thought) corrects these failures across models; safety framing can worsen stance distortion. Strikingly, Zephyr's hate-speech prevalence estimate matches the gold rate exactly while its class-conditional errors are large in both directions, an accidental cancellation that misleads aggregate validation. We translate these patterns into a three-part taxonomy with diagnostic FBR/FAR signatures and a lightweight gold-sample validation protocol. The headline for trustworthy CSS: a model that looks calibrated on aggregate metrics can still flip the substantive empirical conclusion a researcher would report.

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

PhyloSDF: Phylogenetically-Conditioned Neural Generation of 3D Skull Morphology via Residual Flow Matching

Generating novel, biologically plausible three-dimensional morphological structures is a fundamental challenge in computational evolutionary biology, hampered by extreme data scarcity and the requirement that generated shapes respect phylogenetic relationships among species. In this work, we present PhyloSDF, a phylogenetically-conditioned neural generative model for 3D biological morphology that integrates two innovations: (1) a DeepSDF auto-decoder regularized by a novel Phylogenetic Consistency Loss that structures the latent space to correlate with evolutionary distances (Pearson r=0.993); (2) a Residual Conditional Flow Matching (Residual CFM) architecture that factorizes generation into analytic species-centroid lookup and learned residual prediction, enabling generation from as few as ~4 specimens per species. We evaluate PhyloSDF on 100 micro-CT-scanned skulls of Darwin's Finches and their relatives across 24 species. The model generates novel meshes achieving 88-129% of real intra-species variation at the code level, with all 180 generated meshes verified as non-memorized. Residual CFM surpasses denoising diffusion (which fails entirely at this scale), standard flow matching (which mode-collapses to 3-6% variation), and a Gaussian mixture baseline in both fidelity (Chamfer Distance 0.00181 vs. 0.00190) and morphometric Fr\'{e}chet distance (10,641 vs. 13,322). Leave-one-species-out experiments across 18 species demonstrate phylogenetic extrapolation capability, and smooth latent interpolations produce biologically plausible ancestral skull reconstructions.

06.
medRxiv (Medicine) 2026-06-15

Wellbeing After Stroke-2 (WAterS-2): a feasibility study with process evaluation exploring inclusive, accessible, online psychological support after stroke

Objectives: Explore feasibility and acceptability of upskilling a workforce to deliver a co-developed intervention, based on Acceptance and Commitment Therapy (ACT), to support psychological adjustment post-stroke targeting underserved groups. Design: Multi-site, single-arm feasibility study with embedded mixed-methods process evaluation (ISRCTN17628580). Setting: Four NHS community stroke services across England. Participants: 1. Stroke survivors [≥]18 years of age, [≥]4 months post-stroke, reporting psychological difficulties adjusting to stroke, able to consent and access remote group sessions in English; 2. Group facilitators from NHS stroke services, not ACT specialists. Intervention: WAterS-2: an eight-session, remotely-delivered ACT-informed group intervention. Outcome measures: Recruitment, fidelity, safety, acceptability and perceived value were assessed using fidelity checklists, post-intervention surveys and semi-structured interviews with stroke survivors and facilitators. Clinical outcomes including mood (HADS), wellbeing (ONS4), psychological flexibility (AAQ-ABI), measured post-group and three-months later. Results: Nineteen stroke survivors recruited (mean 9.6 months post-stroke; n=5 (26%) minoritised ethnicities; n=10 (52%) with aphasia). Thirteen facilitators - including two peer support workers - delivered the intervention with fidelity following structured training across four services. Drop-out was low (2/19; 11%); with 15 (79%) attending [≥]5/8 sessions. Remote data collection was feasible (79% follow-up completion), with no adverse events recorded. Acceptability was high: survivors valued peer connection, grounding and mindfulness practices. ACT metaphors were helpful for some but challenging for others, including some with aphasia. Online delivery was suitable but limited informal connection. Facilitators reported increased capability, incorporating ACT skills into routine care. NHS workforce pressures and geographically-constrained referral pathways limited recruitment reach. Conclusions: WAterS-2 is feasible, safe, acceptable and inclusive. A mixed workforce, including NHS peer support workers, can be upskilled to deliver with fidelity. Inclusion of underserved groups is achievable but requires active strategies beyond standard NHS referral routes. Findings inform a provisional logic model and a future pragmatic trial.

07.
arXiv (CS.LG) 2026-06-19

Predicting gestational age at birth in the context of preterm birth from multi-modal fetal MRI

arXiv:2606.20172v1 Announce Type: new Abstract: Preterm birth is associated with significant mortality and a risk for lifelong morbidity. The complex multifactorial aetiology hampers accurate prediction and thus optimal care. A pipeline consisting of bespoke machine learning methods for data imputation, feature selection, and regression models to predict gestational age (GA) at birth was developed and evaluated from comprehensive multi-modal morphological and functional fetal MRI data from 333 control cases and 93 preterm birth cases. The GA at birth predictions were classified into term and preterm categories and their accuracy, sensitivity, and specificity were reported. An ablation study was performed to further validate the design of the pipeline. Performance was evaluated using stratified 10-fold cross-validation. The pipeline achieves an R2 score of 0.13 and a mean absolute error of 2.74 weeks. It also achieves a 0.77 accuracy, 0.59 sensitivity, and 0.82 specificity across folds. The predominant features selected by the pipeline include cervical length and statistics derived from placental T2* values. The confluence of fast, motion-robust and multi-modal fetal MRI techniques and machine learning prediction allowed the prediction of the gestation at birth. This information is essential for any pregnancy. To the best of our knowledge, preterm birth had only been addressed as a classification problem in the literature. Therefore, this work provides a proof of concept. Future work will increase the cohort size to allow for finer stratification within the preterm birth cohort. Our code is available at https://github.com/dfajardorojas/ml-for-preterm-birth-.

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

GridVQA-X: A Framework for Evaluating Multimodal Explainability Methods

With the increasing development of Vision-Language Models, it becomes imperative that their predictions are readily explainable to relevant stakeholders. However, the field of explainability has not kept pace with the multimodal surge. While recent Multimodal Explainable AI (MxAI) methods generate explanations to attribute the interaction between different modalities, current evaluation protocols lack the ground truth required to distinguish between true cross-modal reasoning (e.g., spatial composition) and shallow cross-modal shortcuts (e.g., Bag-of-Words attribute matching). It remains unknown whether MxAI methods faithfully capture synergistic interactions or merely hallucinate reasoning on models acting as simple feature detectors. In this paper, we introduce GridVQA-X, the first diagnostic framework specifically designed to evaluate cross-modal explainability. Unlike natural datasets, GridVQA-X leverages a closed-world synthesis logic to generate unique, mathematically guaranteed explanations. We utilize this controlled environment to train paired ground-truth models on identical architectures: $M_{pure}$, which learns robust spatial-relational reasoning and $M_{spur}$, which is structurally forced to rely on cross-modal shortcuts. This behavioral divergence creates a rigorous testbed: a faithful explainer must report distinct reasoning pathways for each model. Our findings reveal that widely used methods fail to distinguish between models relying on genuine spatial-relational reasoning and those exploiting cross-modal shortcuts, highlighting a critical gap in capturing true cross-modal synergy and misrepresenting how multimodal models actually make decisions.

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

The Containment Gap: How Deployed Agentic AI Frameworks Fail Public-Facing Safety Requirements

arXiv:2606.12797v1 Announce Type: new Abstract: Agentic large language model systems that autonomously invoke tools, maintain persistent memory, and execute multi-step plans are increasingly deployed in public-facing domains, including government services, healthcare triage, and financial advising. We ask whether the frameworks used to build these systems provide architectural-level structural safety guarantees. Applying six containment principles derived from a compositional model of agentic architectures, we audit three dominant frameworks (LangChain, AutoGPT, and OpenAI Agents SDK) and find no native compliance in any of them. Memory integrity, a defense against one of the most prevalent vulnerability classes, is not observed in any of the three evaluated frameworks. We validate these findings empirically: in a simulated government benefits agent built on LangChain, a single memory-poisoning write induces persistent targeted corruption across all tested seeds and backends, increasing the wrongful denial rate for targeted applicants to 88.9%. Under a complex five-factor policy, the same attack preserves aggregate accuracy while increasing targeted wrongful denials by 3.5x, rendering the corruption difficult to detect through standard monitoring. We then introduce two lightweight containment mechanisms: a memory integrity validator and a policy gate, which eliminate both attack vectors with sub-millisecond overhead (

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

Reward Hacking in Language Model Agents: Revisiting AI Safety Gridworlds

arXiv:2606.15385v1 Announce Type: new Abstract: Reward hacking, where AI systems exploit misspecified objectives to achieve high reward without satisfying intended goals, remains a central challenge in AI safety. Yet most known instances have been discovered post hoc in frontier systems where controlled study is impractical. We adapt the AI Safety Gridworlds framework into a text-based evaluation suite that reformulates classic reinforcement learning safety tasks for language-based agents. Across frontier and mid-scale models, we find that specification gaming emerges zero-shot: models systematically achieve high observed reward while underperforming on hidden safety objectives, and even apparently safe behaviors can reflect misunderstanding rather than principled safety. Reinforcement learning does not correct these failures: direct reward optimization widens the gap between observed and hidden reward, as the model's initial competence causes it to lock into locally rewarding strategies before discovering safer alternatives. This pattern persists across model scales (1.5B–14B) and is not resolved by finer credit assignment, exploration prompts, or entropy regularization. Our results show that reward hacking arises naturally when optimizing proxy objectives with capable language model agents and resists standard mitigations, suggesting that proxy-reward failures in agentic settings may require approaches beyond standard exploration and credit-assignment fixes. To facilitate reproducibility, the code for this work is available at \href{https://github.com/asparius/verl-agent-safety}{our public repository}.

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

A Solver-Free Training Method for Predict-then-Optimize

arXiv:2606.19587v1 Announce Type: cross Abstract: We propose a scalable method for training prediction (machine learning) models in the predict-then-optimize paradigm, where model outputs serve as coefficients for a subsequent linear optimization task. Directly minimizing the empirical decision regret is intractable for linear programming and combinatorial optimization since the decision mapping is piecewise constant, and the gradients are zero almost everywhere. While existing methods address this by smoothing the differentiation process, they suffer from scalability issues, since a computationally expensive solver call is required for every gradient evaluation. To address this, we propose a decision-focused learning pipeline based on a measure transformation principle, which yields a new surrogate loss that is completely optimization-solver-free during training. We establish theoretical guarantees, including Fisher consistency and excess risk bounds. Empirically, our method achieves decision quality competitive with state-of-the-art methods while reducing training time by orders of magnitude.

12.
medRxiv (Medicine) 2026-06-18

Age as a moderator of a brief alcohol intervention among injury patients in Northern Tanzania

Background: Alcohol use is a leading modifiable risk factor for injury in sub-Saharan Africa. In Tanzania, young people ([≤]24 years) experience greater alcohol-related harm despite drinking less frequently than adults. Punguza Pombe kwa Afya Yako (PPKAY) is a culturally adapted, brief intervention for injury patients in Tanzania. This study examined whether age moderates its effectiveness. Methods: We conducted an exploratory secondary analysis of baseline and 3-month data from the PPKAY randomized trial among injury patients aged [≥]18 years at Kilimanjaro Christian Medical Centre, Tanzania. Eligible participants reporting alcohol use before injury, AUDIT [≥]8, or positive breathalyzer were randomized to usual care or PPKAY with SMS boosters. The primary outcome was binge drinking days. Count outcomes were analyzed using negative binomial regression with robust SEs and continuous outcomes using mixed-effects models. Effect modification was assessed using a three-way interaction (Time x intervention x Age). Results: Among 543 participants (mean age 36.8 years; 16.2% aged 18–24), age moderated the intervention effect for drinking days (IRR = 0.27, 95% CI 0.07 – 0.98; p = 0.046) and drinks consumed (IRR = 0.17, 95% CI 0.04 – 0.77; p = 0.021). The intervention reduced 4 drinking days (95% CI -7.1 to -0.8) and 27.5 drinks (95% CI -42.8 to -12.2) among young people, while adults showed reductions in both arms, without intervention-specific effect. Conclusion: The effects of ED-based brief alcohol interventions are not uniform, varying across both age groups and alcohol-related outcomes. We found a greater responsiveness in drinking frequency and quantity reported among young people.

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

Stable and Steerable Sparse Autoencoders with Weight Regularization

arXiv:2603.04198v2 Announce Type: replace-cross Abstract: Sparse autoencoders (SAEs) are widely used to extract human-interpretable features from neural network activations, but their learned features can vary substantially across random seeds and training choices. To improve stability, we studied weight regularization by adding L1 or L2 penalties on encoder and decoder weights, and evaluate how regularization interacts with common SAE training defaults. On MNIST, we observe that L2 weight regularization produces a core of highly aligned features and, when combined with tied initialization and unit-norm decoder constraints, it dramatically increases cross-seed feature consistency. For TopK SAEs trained on language model activations (Pythia-70M-deduped), adding a small L2 weight penalty increased the fraction of features shared across three random seeds and roughly doubles steering success rates, while leaving the mean of automated interpretability scores essentially unchanged. Finally, in the regularized setting, activation steering success becomes better predicted by auto-interpretability scores, suggesting that regularization can align text-based feature explanations with functional controllability.

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

Benchmarking Cross-Domain Audio-Visual Deception Detection

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

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

All about quantum error correction: distillation, mitigation, self-correction and beyond

作者:

arXiv:2606.14034v1 Announce Type: new Abstract: In this work, it is shown that many quantum error-manipulating techniques, such as distillation, error mitigation, and dynamical decoupling, are special cases of the most general framework for quantum error correction. This unifying perspective is achieved by extending quantum error correction to include state-adaptive and channel-adaptive settings, as well as multi-stage coding scenarios. Based on this insight, a model of self-correcting quantum memory is also proposed. This work clarifies the relationship among these techniques and illustrates, through explicit constructions, how the unified perspective can guide the design of reliable quantum information systems.

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

Prediction-Powered Risk Monitoring of Deployed Models for Detecting Harmful Distribution Shifts

arXiv:2602.02229v2 Announce Type: replace Abstract: We study the problem of monitoring model performance in dynamic environments where labeled data are limited. To this end, we propose prediction-powered risk monitoring (PPRM), a semi-supervised risk-monitoring approach based on prediction-powered inference (PPI). PPRM constructs anytime-valid lower bounds on the running risk by combining synthetic labels with a small set of true labels. Harmful shifts are detected via a threshold-based comparison with an upper bound on the nominal risk, satisfying assumption-free finite-sample guarantees on the type-I error. We demonstrate the effectiveness of PPRM through extensive experiments on image classification, large language model (LLM), and telecommunications monitoring tasks.

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

SurroundNEXO: Ego-Centric Metric Bridging for Spatially Consistent Geometry in Autonomous Driving

Modern autonomous driving depends on accurate metric 3D understanding for perception, reconstruction, and planning, which in turn requires reliable multi-camera depth prediction. However, the outward-facing nature of vehicle-mounted surround-view camera rigs inherently limits visual overlap across views, challenging the correspondence-based assumptions that underpin conventional multi-view geometry. To bridge this gap, we present SurroundNEXO, named after the Spanish word nexo for a geometric link, a low-overlap multi-camera metric depth framework that grounds cross-view reasoning in ego-centric geometry rather than dense visual correspondences. Instead of directly enforcing early global fusion, SurroundNEXO first assigns image tokens globally comparable ego-frame viewing directions through Ego-Ray Positional Encoding, then uses sparse LiDAR measurements as metric anchors to propagate absolute scale cues, and finally expands feature interaction progressively from view-local modeling to decomposed spatio-temporal reasoning and global integration. This design enables metric-scale depth prediction with improved spatial consistency across weakly overlapping cameras. Across low-overlap autonomous driving benchmarks, including NuScenes, Waymo and DDAD, SurroundNEXO reduces single-view error by 33.2%, improves cross-view consistency by 10.5%, and enhances metric reconstruction quality by 25.6% compared with SOTA methods. It further remains robust under extremely sparse depth prompts and exhibits strong zero-shot generalization to unseen camera layouts.

18.
arXiv (quant-ph) 2026-06-12

Where a Quantum Reservoir Works: A Transferable Operating Band

arXiv:2606.13284v1 Announce Type: new Abstract: In quantum reservoir computing, a fixed quantum system transforms an input signal, while learning reduces to training a simple linear readout on its measured outputs. Since the quantum dynamics themselves are never optimized, the method is well suited to today's hardware. Yet these dynamics must still be chosen carefully, because their settings remain fixed throughout training and inference. It therefore remains an open question where, in its control space, a fixed quantum system learns well. We address this question for a dissipative reservoir by mapping performance over three central physical controls: the strength of the input drive, the coupling between neighboring qubits, and the rate of dissipation. Good performance concentrates in a single, well-defined operating region of this control space. This region transfers across tasks and reservoir initializations, and the same memory-defined regime persists under architectural changes. It is also mechanistically grounded, since it disappears whenever any of the mechanisms that create it is removed. Finally, the region can be located cheaply before any task is run, using a simple memory diagnostic.

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

Are Frontier LLMs Ready for Cybersecurity? Evidence for Vertical Foundation Models from Dual-Mode Vulnerability Benchmarks

arXiv:2605.23243v2 Announce Type: replace-cross Abstract: We evaluate whether frontier LLMs are ready for cybersecurity through a dual-mode benchmark: white-box function-level vulnerability detection (VulnLLM-R, across C/Java/Python) and black-box web application security testing (five production-style applications with 118 ground-truth vulnerabilities across 20+ CWE families, which we will open-source). We test six frontier models (GPT-5.4, Codex~5.3, Claude Opus~4.6, Sonnet~4.6, Gemini~3.1~Pro and Gemini~3~Flash) and two domain-specialized models across four testing paradigms. Our findings are sobering: (1)~every frontier model produces 10-50% false positive rates in white-box detection, systematically over-predicting vulnerabilities; (2)~in black-box testing, frontier models achieve only 4-8% ground-truth coverage, improving to just 10-19% even with external security tools (Playwright MCP, Burp Suite MCP); (3)~structured penetration-testing methodology encoded in domain-specialized agents raises per-family detection above 50%, demonstrating that methodology, not scale, is the primary lever; and (4)~a domain-specialized defense model achieves the highest precision (0.904) and lowest false positive rate (9.7%) among all models, on a single GPU. We identify the absence of structured security testing traces end-to-end request/response sequences, failure-heavy data, and multi-step attack chains as the fundamental training data bottleneck, and propose self-play security testing as a data generation strategy. Our results make the case for vertical foundation models purpose-built for cybersecurity.

20.
arXiv (CS.CL) 2026-06-12

SupraBench: A Benchmark for Supramolecular Chemistry

Supramolecular chemistry, which includes the study of non-covalent host-guest assemblies, has advanced various applications. However, designing host-guest systems remains time-consuming, requiring days of dry-lab verification per candidate pair. Although LLMs have emerged as a fast alternative with strong performance on molecular binding tasks, no benchmark currently systematically evaluates LLMs for host-guest reasoning across fundamental supramolecular chemistry tasks, e.g., binding affinity prediction. To this end, we collaborate with domain experts to release the first Supramolecular Benchmark, called SupraBench, to evaluate LLMs in chemistry reasoning. Specifically, we design four fundamental tasks, i.e., binding affinity prediction, top-binder selection, solvent identification, and host-guest description, plus an auxiliary vision-based task for molecular identification. We also release SupraPMC, a curated 16M-token corpus of Supramolecular chemistry articles distilled from Europe PMC, to support the adaptation to the supramolecular domain. We benchmark a broad range of open and proprietary LLMs and find that LLMs leave substantial headroom across all tasks. Domain adaptation pretraining over SupraPMC transfers cleanly to in-distribution regression but trades off against strict letter-format output. Moreover, the difficulty profile differs sharply across task families, revealing distinct failure modes that indicate specific gaps in current supramolecular chemistry reasoning. Our source codes and benchmark datasets are available at https://github.com/Tianyi-Billy-Ma/SupraBench.

21.
arXiv (CS.AI) 2026-06-12

DCD: Domain-Oriented Design for Controlled Retrieval-Augmented Generation

arXiv:2604.07590v2 Announce Type: replace-cross Abstract: Retrieval-Augmented Generation (RAG) is widely used to ground large language models in external knowledge sources. However, when applied to heterogeneous corpora and multi-step queries, Naive RAG pipelines often degrade in quality due to flat knowledge representations and the absence of explicit workflows. In this work, we introduce DCD (Domain-Collection-Document), a domain-oriented design to structure knowledge and control query processing in RAG systems without modifying the underlying language model. The proposed approach relies on a hierarchical decomposition of the information space and multi-stage routing based on structured model outputs, enabling progressive restriction of both retrieval and generation scopes. The architecture is complemented by smart chunking, hybrid retrieval, and integrated validation and generation guardrail mechanisms. We describe the DCD architecture and workflow and discuss evaluation results on synthetic evaluation dataset, highlighting their impact on robustness, factual accuracy, and answer relevance in applied RAG scenarios.

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

CausalT5k: Diagnosing Refusal and Failure Modes in Trustworthy Causal Reasoning Across Causal Rungs

arXiv:2602.08939v2 Announce Type: replace Abstract: Large language models increasingly produce fluent causal explanations, yet they often fail in ways aggregate accuracy cannot diagnose: confusing association with intervention, abandoning correct judgments under pressure, over-refusing valid claims, or answering when evidence is underdetermined. We introduce CTK, a diagnostic benchmark of 5,147 cases and growing, across 10 domains and all three levels of Pearl's Ladder of Causation. Unlike benchmarks that only score correctness, CTK reveals why a model failed by annotating causal rung, trap type, pressure sensitivity, refusal quality, and Utility-Safety tradeoffs. Its Sheep/Wolf taxonomy separates valid causal designs from inferential traps; paired neutral/pressure variants measure sycophantic drift through Bad Flip Rate; and Wise Refusal fields test whether a model identifies the missing information needed before endorsing a claim. CTK exposes failure modes hidden by aggregate accuracy: the Skepticism Trap, Rung Collapse under scaling, pressure-induced drift, Detection-Correction gaps, and counterfactual error modes. Rather than prescribing a correction method, it provides the diagnostic substrate for studying causal-reasoning failure profiles.

23.
arXiv (CS.LG) 2026-06-11

Analytic Bijections for Smooth and Interpretable Normalizing Flows

arXiv:2601.10774v2 Announce Type: replace Abstract: A key challenge in normalizing flows is finding expressive invertible scalar bijections. Existing approaches face trade-offs: affine transformations are smooth and analytically invertible but lack expressivity; monotonic splines offer local control but are only piecewise smooth and act on bounded domains; residual flows achieve smoothness but need numerical inversion. We introduce three families of analytic bijections that are globally smooth ($C^\infty$), defined on all of $\mathbb{R}$, and analytically invertible in closed form, combining the favorable properties of prior approaches. Beyond serving as drop-in replacements in coupling flows, where they match or exceed spline performance, we develop radial flows: a novel architecture using direct parametrization that transforms the radial coordinate while preserving angular direction. Radial flows exhibit exceptional training stability, produce geometrically interpretable transformations, and on targets with radial structure can achieve comparable quality to coupling flows with $1000\times$ fewer parameters. We provide comprehensive evaluation on 1D and 2D benchmarks, and demonstrate applicability to higher-dimensional physics problems through experiments on $\phi^4$ lattice field theory, where our bijections outperform affine baselines and enable problem-specific designs that address mode collapse.

24.
arXiv (CS.CV) 2026-06-17

Graph Neural Networks for Semi-Supervised Image Classification with Multi-Feature Aggregation

Feature extraction involves the identification and extraction of salient characteristics or patterns, including edges, textures, shapes, and color attributes. Contemporary feature extractors predominantly leverage deep learning architectures, such as Convolutional Neural Networks (CNNs) and Vision Transformers (VITs). The availability of diverse feature extractors in the literature provides a wide range of feature representations. Features extracted from an image depend on the specific application, the chosen extractor, and its configuration. Therefore, integrating complementary information by combining distinct extractors offers a promising way to enhance performance. Graph Neural Networks (GNNs), particularly Graph Convolutional Networks (GCNs), have emerged as powerful and widely adopted approaches for semi-supervised image classification, as they effectively leverage both labeled and unlabeled data while exploiting the underlying graph structures that capture relationships among samples. This study proposes a novel approach for GNNs in scenarios where labeled data is scarce, by integrating diverse sets of feature and graph representations derived from various extractors in classification scenarios. Experimental investigations were conducted, encompassing combinations of distinct feature and graph extractors, as well as rank aggregation strategies. The primary contributions of this work are underscored by the experimental findings, which demonstrate that the strategic combination of feature and graph representations, coupled with the application of manifold learning for graph processing, leads to significant improvements in classification accuracy across the majority of experimental conditions. Furthermore, the utilization of rank aggregation techniques to integrate features from different extractors was shown to enhance classification accuracy.

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

Score Approximation for Diffusion Models on Arbitrary Low-Dimensional Structures

arXiv:2606.19894v1 Announce Type: new Abstract: The remarkable success of score-based diffusion models has spurred significant efforts to establish their theoretical foundations. However, existing complexity bounds for score approximation rely heavily on restrictive assumptions like Lipschitz continuous densities or smooth manifold supports, which are routinely violated by the singularities, sharp boundaries, and disjoint clusters inherent to real-world perceptual data. This work establishes a universal score approximation theorem that works for any distribution supported on any compact set of upper Minkowski dimension $d$. Using a novel discrete-mixture formulation, we prove that the score function can be approximated with a ReLU network whose complexity grows exponentially only with $d$, thus breaking the exponential curse of ambient dimensionality. Combined with existing theories on accurately solving the backward diffusion SDE for arbitrary compact distributions, our work shows that diffusion models readily adapt to irregular, non-smooth data structures, explaining their competence in real-world generative tasks.