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01.
arXiv (quant-ph) 2026-06-19

Efficient classical representation and quantum state preparation of complete active space wavefunctions

作者:

arXiv:2606.19457v1 Announce Type: new Abstract: Quantum computers promise to solve the electronic structure problem for a large class of molecules. However, the performance of relevant quantum algorithms hinges on preparing initial states with substantial overlap with the target eigenvector. For classically challenging molecules with strong electron correlation, starting from multi-reference states, such as complete active space (CAS) wavefunctions is necessary. Unfortunately, the most advanced state preparation protocols applied to such states result in a gate complexity that scales exponentially with the active space size $d$. In fact, even encoding a CAS state classically is traditionally believed to be intractable for chemically relevant systems. Here, we draw insights from the recently introduced Quantum Paldus Transform (QPT) to show that there exists an efficient classical representation of CAS states and to design a new state preparation routine outperforming previous ones. The QPT represents a transformation from the Fock basis to a friendlier symmetry-adapted basis. Our main contribution consists in showing that CAS states expanded in this basis can efficiently be represented as a matrix product state (MPS) with a bond dimension scaling as $O(d^2)$. One can then efficiently load the MPS on a quantum computer and use the inverse QPT to transform the state to the Fock basis. Moreover, our method can easily be extended to the efficient preparation of CAS states in first quantisation with similar complexity. Crucially, we demonstrate that the complexity of both state preparation protocols only grows polynomially as $O(d^3)$ , which constitutes to the best of our knowledge an exponential improvement over the state of the art.

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

TACOMORE: Exploring a replicable prompting protocol for LLM-assisted corpus analysis

As corpus linguistics continues to scale, researchers are facing a growing methodological bottleneck: while computational tools can easily count billions of words, the qualitative interpretation of these data remains a slow and labor-intensive human task. Large Language Models (LLMs) offer a promising way to automate this process, yet their integration into the field is often hindered by concerns over black-box unpredictability and a lack of replicability. This study introduces TACOMORE, a structured prompting framework designed to transform ad-hoc AI interactions into a standardized linguistic protocol. Built upon four foundational principles (Task, Context, Model, and Replicability), the framework guides LLMs to move beyond generic probability prediction to anchoring their reasoning in the specific co-occurrence patterns of a target corpus. We applied this framework to three core corpus tasks, i.e., the analysis of keywords, collocates, and concordances, using an open corpus of COVID-19 research abstracts. After testing three LLMs, we found that while structured prompting improves accuracy and replicability, inherent limitations regarding hallucination persist. This research offers a critical lens into the role of LLMs in corpus linguistics, highlighting their potential as complementary tools while emphasizing the irreplaceable role of human validation.

03.
medRxiv (Medicine) 2026-06-15

Specialty Choice Attitudes Among Medical Interns: Evidence from Hormozgan University of Medical Sciences

Background: Choosing a medical specialty is a critical career decision that affects both physicians future professional lives and the composition of the healthcare workforce. Specialty preferences are shaped by multiple personal, educational, and socioeconomic factors, yet evidence from senior medical students in southern Iran remains limited. This study aimed to assess willingness to pursue specialty training among medical interns at Hormozgan University of Medical Sciences, identify their preferred specialties, and examine factors associated with their decisions. Methods: This descriptive-analytical cross-sectional study was conducted in 2023 among medical interns at Hormozgan University of Medical Sciences in Bandar Abbas, Iran. Using a convenience census approach, all eligible interns were invited to participate, and 83 students completed an online questionnaire. The instrument collected demographic, academic, and occupational data, as well as reasons for willingness or unwillingness to pursue specialty training and specialty preferences. Content and face validity were assessed by faculty members and students, and internal consistency reliability in the present study was acceptable (Cronbach alpha = 0.82). Data were analyzed using descriptive statistics and logistic regression in SPSS version 27. Results: Of the 83 participants, 50 (60.2%) reported willingness to pursue specialty training, while 33 (39.8%) did not. Among students willing to continue, the most frequently cited reasons were achieving a better economic position, broader job opportunities, and higher social status. Among those unwilling to continue, the most common reasons were fatigue from prolonged studying, financial problems, and the desire to start working after graduation. Radiology was the most common first-choice specialty, followed by otorhinolaryngology, dermatology, and cardiology. In regression analyses, no demographic or academic variable remained independently associated with willingness to pursue specialty training in the final multivariable model. Conclusions: A majority of medical interns were interested in pursuing specialty training, with preferences concentrated in a limited number of specialties perceived as offering favorable financial prospects, prestige, and lifestyle. Economic concerns and educational fatigue were the dominant factors influencing willingness and unwillingness to continue specialty education. These findings highlight the need for structured career counseling, broader exposure to different specialties, and policy measures to address financial and structural barriers to residency training. Keywords: medical specialty choice; medical interns; residency training; medical education; Hormozgan university of medical sciences

04.
arXiv (CS.CL) 2026-06-11

The Language You Ask In: Language-Conditioned Ideological Divergence in LLM Analysis of Contested Political Documents

作者:

Large language models (LLMs) are increasingly deployed as analytical tools across multilingual contexts, yet their outputs may carry systematic biases conditioned by the language of the prompt. This study presents an experimental comparison of LLM-generated political analyses of a Ukrainian civil society document, using semantically equivalent prompts in Russian and Ukrainian administered to two frontier models from different developers, ChatGPT 5.2 and Claude Opus 4.5. Despite identical source material and parallel query structures, both models diverged along the same axis: Russian-language outputs leaned toward delegitimizing framings, characterizing civil society actors as externally funded elites constraining a democratic mandate, while Ukrainian-language outputs treated the same actors as legitimate stakeholders in democratic contestation. The magnitude of this divergence, however, was model-dependent. ChatGPT's Russian output reproduced vocabulary characteristic of Russian state discourse; Claude Opus's stayed in a mainstream critical idiom and hedged its judgments in both languages. These findings demonstrate that prompt language alone can systematically shift the ideological orientation of an unchanged model analyzing identical content. The shift is a general property of multilingual LLMs whose severity, and whose alignment with propaganda narratives, varies across systems. The implications reach AI deployment in polarized information environments, cross-lingual research, and AI governance in multilingual societies.

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

Learning What to Say to Your VLA: Mostly Harmless Vision Language Action Model Steering

arXiv:2606.12299v1 Announce Type: cross Abstract: Vision-Language-Action (VLA) models provide a natural language interface to robot control, but the mapping from language to behavior is often brittle and unintuitive: semantically similar instructions can induce drastically different behaviors, while some capabilities may not be elicitable through prompting alone. As a result, both human instructions and zero-shot language models can fail to reliably steer VLAs toward successful task execution. In this work, we propose a framework that interactively searches for language sequences that improve closed-loop VLA task performance, distills these sequences into a test-time language feedback policy (LFP), and learns an improvement head that predicts when language steering will improve performance. We conformalize this improvement head to prevent harmful steering interventions, where the LFP decreases task performance relative to the original instruction on out-of-distribution scenarios. Crucially, our approach operates on arbitrary frozen pre-trained VLAs, requiring neither access to the original training distribution nor fine-tuning of the underlying model. On seen environments, our conformalized LFP improves base VLA performance by 24.7% in simulation and 65.0% in hardware. On visual and semantic perturbations, our conformalized LFP has strong harmlessness guarantees, and produces recovery behaviors not observed with open-loop prompting.

07.
arXiv (CS.LG) 2026-06-11

Tree-Structured Orthonormal Decomposition of the Aitchison Simplex

arXiv:2606.11646v1 Announce Type: new Abstract: Compositional data – vectors encoding relative proportions – arise across scientific domains, including ecology, geochemistry, and genomics. The features in these data often come with known hierarchical structure (e.g., taxonomies, phylogenies, ontologies), yet existing methods either ignore this structure, discard the intrinsic Aitchison geometry, are designed for binary trees, or yield incomplete coordinate systems. We describe PolyILR, a canonical orthonormal decomposition of the Aitchison tangent space aligned with any tree topology. Our construction defines a weighted local geometry at each internal node capturing full branching structure, then lifts these to a global orthonormal basis where every coordinate corresponds to a specific tree location. On microbiome and single-cell benchmarks, PolyILR yields stable, interpretable features and enables inference at multiscale tree resolution. We also establish a novel theoretical connection to softmax classifiers, suggesting possible applications to probabilistic modeling.

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

Prototyping an AI-powered Tool for Energy Efficiency in New Zealand Homes

arXiv:2509.05364v2 Announce Type: replace-cross Abstract: Residential buildings contribute significantly to energy use, health outcomes, and carbon emissions. In New Zealand, housing quality has historically been poor, with inadequate insulation and inefficient heating contributing to widespread energy hardship. Recent reforms, including the Warmer Kiwi Homes program, Healthy Homes Standards, and H1 Building Code upgrades, have delivered health and comfort improvements, yet challenges persist. Many retrofits remain partial, data on household performance are limited, and decision-making support for homeowners is fragmented. This study presents the design and evaluation of an AI-powered decision-support tool for residential energy efficiency in New Zealand. The prototype, developed using Python and Streamlit, integrates data ingestion, anomaly detection, baseline modeling, and scenario simulation (e.g., LED retrofits, insulation upgrades) into a modular dashboard. Fifteen domain experts, including building scientists, consultants, and policy practitioners, tested the tool through semi-structured interviews. Results show strong usability (M = 4.3), high value of scenario outputs (M = 4.5), and positive perceptions of its potential to complement subsidy programs and regulatory frameworks. The tool demonstrates how AI can translate national policies into personalized, household-level guidance, bridging the gap between funding, standards, and practical decision-making. Its significance lies in offering a replicable framework for reducing energy hardship, improving health outcomes, and supporting climate goals. Future development should focus on carbon metrics, tariff modeling, integration with national datasets, and longitudinal trials to assess real-world adoption.

09.
arXiv (CS.LG) 2026-06-17

X-REFINE: XAI-based RElevance input-Filtering and archItecture fiNe-tuning for channel Estimation

arXiv:2602.22277v2 Announce Type: replace Abstract: AI-native architectures are vital for 6G wireless communications. The black-box nature and high complexity of deep learning models employed in critical applications, such as channel estimation, limit their practical deployment. While perturbation-based eXplainable Artificial Intelligence (XAI) solutions offer input filtering, they often neglect internal structural optimization. We propose X-REFINE, an XAI-based framework for joint input-filtering and architecture fine-tuning. By utilizing a decomposition-based, sign-stabilized LRP epsilon rule, X-REFINE backpropagates predictions to derive high-resolution relevance scores for both subcarriers and hidden neurons. This enables a reliable optimization that identifies the most reliable model components. Simulation results demonstrate that X-REFINE achieves a superior performance-complexity-interpretability trade-off compared to the external perturbation-based XAI frameworks, significantly reducing computational complexity while maintaining robust bit error rate (BER) performance.

10.
arXiv (CS.LG) 2026-06-18

On the Residual Scaling of Looped Transformers: Stability and Transferability

arXiv:2606.18524v1 Announce Type: new Abstract: Looped (weight-tied) Transformers apply a shared residual block $N$ times ($h \leftarrow h + \varepsilon\,f(h)$, same $f$ at each step), increasing effective depth without adding parameters. Prior depth-scaling analyses prescribe $\varepsilon = 1/\!\sqrt{L}$ for depth-$L$ residual networks. We show that this is insufficient for looped architectures: weight sharing makes residual updates correlated across iterations, requiring the stronger scaling $\varepsilon = 1/N$. For multi-layer blocks ($L$ unique layers looped $N$ times), we derive a factored parameterization $\varepsilon = \lambda/(N\!\sqrt{L})$ that separates the two sources of growth: $1/N$ controls the within-layer loop correlation, and $1/\!\sqrt{L}$ controls the across-layer variance. A key consequence is that the optimal learning rate depends only on the number of unique layers $L$, not on the loop count $N$, enabling direct hyperparameter transfer from small to large $N$ without retuning. Experiments on looped Transformers confirm that $1/N$ scaling improves trainability and yields better loss than $1/\!\sqrt{N}$ scaling across loop counts.

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

Minimal Filling Architectures of Polynomial Neural Networks: Counterexamples, Frontier Search, and Defects

arXiv:2605.09609v2 Announce Type: replace Abstract: We provide counterexamples to the unimodal minimal filling architecture conjecture for polynomial neural networks (PNNs) with power activation functions. Fixing the input and output widths, the conjecture states that any minimal filling architecture has unimodal widths for the hidden layers. We found counterexamples via a frontier search, recursive dimension bounds on neurovarieties, and symbolic computation. Notably, several subarchitectures of our main example exhibit large defect, in contrast with the predominantly small-defect behavior observed in prior literature.

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

Hybrid NARX-LLM for Greenland Iceberg Discharge: Prompt-Driven Residual Correction

arXiv:2606.15288v1 Announce Type: cross Abstract: Greenland iceberg discharge exhibits complex nonlinear dynamics with limited observability, challenging traditional predictive models. We present a Hybrid NARX-LLM framework that combines a nonlinear autoregressive model with exogenous inputs (NARX) and a large language model (LLM) for residual correction. We further propose a Physics-Informed Prompt (PIP) method that transforms unstructured physical knowledge into structured prompts for zero-shot in-context reasoning. The primary objective is to explore the corrective potential of this framework for modeling Greenland iceberg discharge, rather than merely optimizing predictive accuracy. The NARX component captures intrinsic temporal dependencies, while the LLM, guided by PIP, encodes glacier dynamics and environmental drivers and perceives key trend patterns to correct systematic prediction errors. This integration allows the model to reason about unmodeled factors and produce interpretable residuals, enhancing overall predictive accuracy. Applied to Greenland iceberg discharge time series, our approach addresses extreme events that are difficult to predict due to rare variations and nonstationary trends, a limitation often overlooked by traditional methods. By fusing structured time-series modeling with knowledge-driven foundation AI, the framework offers a scalable and interpretable pathway to bridge data-limited climate forecasting with physics-informed LLM reasoning. The code is available.

13.
arXiv (CS.AI) 2026-06-18

LLM-Evolved Domain-Independent Heuristics for Symbolic AI Planning

arXiv:2605.29649v2 Announce Type: replace Abstract: Heuristic search is the dominant paradigm in symbolic AI planning, and the strongest heuristics are the result of decades of work by planning researchers. Recent work has shown that large language models (LLMs) can design heuristics for individual planning domains, but no LLM-generated heuristic has so far worked on arbitrary planning tasks. In this paper, we use evolutionary search to produce the first LLM-generated domain-independent heuristics that exceed the hand-engineered state of the art. We let an LLM mutate parent heuristics written in C++, store candidates in a MAP-Elites archive keyed on informedness and speed and calculate fitness scores by blending coverage with solving time. To place the evolved programs in context, we additionally benchmark a broad set of hand-engineered heuristics on their informedness-speed tradeoff, which to our knowledge has not been done before. On unseen testing domains, our best evolved heuristic solves more tasks than even the strongest baseline, with our full heuristic suite spanning the Pareto frontier of said tradeoff. We also find that seeding evolution from the trivial blind heuristic outperforms seeding from the strong FF heuristic, even when the resulting program is itself an FF variant, and that LLM reasoning effort affects how often candidates compile much more than the quality of those that do. Because the evolved programs are plain C++, they slot into existing planners as drop-in replacements and inherit the soundness and completeness guarantees of the underlying search.

14.
medRxiv (Medicine) 2026-06-22

Referral pathways, ETAT triage acuity, and inpatient outcomes among children presenting to a national tertiary paediatric emergency unit in Ghana: a prospective cohort study

Emergency referral systems in sub-Saharan Africa are fragmented, and children reaching tertiary facilities through different referral pathways often arrive in advanced clinical states. Prospective data simultaneously characterising referral patterns, triage acuity at presentation, diagnostic case mix, and inpatient mortality at a national tertiary paediatric emergency unit are lacking from West Africa. This prospective cohort study enrolled 675 consecutively presenting children aged one month to 12 years at the Paediatric Emergency Unit of Korle Bu Teaching Hospital, Accra, Ghana, from February to December 2019. The primary outcome was all-cause inpatient mortality. Key variables collected included referral status and facility tier, Emergency Triage Assessment and Treatment (ETAT) triage category, ICD-10 diagnostic classification, Oyedeji socioeconomic classification, and time from symptom onset to PEU registration. Crude odds ratios were computed for all candidate predictors. Multivariable logistic regression was conducted using complete case analysis (n = 613). Of 675 children, 63.0% (n = 425) were referred from another health facility; referred children had higher ETAT emergency triage category rates than self-presenting children (32.7% vs 27.6%, p < 0.001). Overall inpatient mortality was 9.9% (67/675). Mortality varied by referral source: 16.7% among secondary/regional hospital referrals, 11.0% among lower-tier facility referrals (district, municipal, CHAG, polyclinic, private, health centre, and maternity home facilities combined, n = 356), 7.6% among self-presenting children, and 7.4% among tertiary referrals. Overall, 30.8% of children were classified as ETAT emergencies on arrival, with case fatility rate of 21.6%. The three most common diagnostic domains were respiratory conditions (17.2%), blood and haematological disorders (17.0%), and digestive presentations (16.4%). Inpatient mortality was highest in neoplastic disease (33.3%, n = 30) and circulatory presentations (31.0%, n = 29). In the primary multivariable analysis (n = 613, 51 events; events-per-variable ratio 4.2), no referral tier was independently associated with inpatient mortality after adjustment. Referral from secondary/regional hospitals showed a borderline non-significant association (adjusted odds ratio 3.09, 95% CI 0.96 to 9.90, p = 0.058). School going children (60-119 months) had higher odds of inpatient death than infants (adjusted odds ratio 5.56, 95% CI 1.16 to 26.53, p = 0.032), as did adolescents (adjusted odds ratio 10.01, 95% CI 2.15 to 46.69, p = 0.003). ETAT emergency category and lower socioeconomic status were not independently significant in this model. A pre-specified sensitivity analysis using the full analytic cohort (n = 674, events-per-variable ratio 6.7) with collapsed referral categories did not confirm any referral tier association; ETAT emergency category and lower SES were independently associated in the sensitivity model. All multivariable estimates should be regarded as exploratory. This prospective cohort provides simultaneous characterisation of referral patterns, ETAT triage acuity, diagnostic case mix, and inpatient mortality at a national tertiary paediatric emergency unit in West Africa. The referral-mortality gradient and high ETAT emergency category proportion document the severity of illness arriving through different referral pathways at this facility. The association between secondary/regional hospital referral and inpatient mortality is hypothesis-generating and requires replication in an adequately powered multicentre study before any service-level conclusions can be drawn.

15.
arXiv (CS.AI) 2026-06-11

TAHOE: Text-to-SQL with Automated Hint Optimization from Experience

arXiv:2606.12387v1 Announce Type: cross Abstract: Large Language Models (LLMs) have democratized database access through Text-to-SQL, but moving from prototypes to production remains difficult. Real deployments must handle strict SQL dialects, massive schemas, and evolving user preferences, while supervised fine-tuning is costly and rigid and agentic test-time scaling is expensive. We present Tahoe, a system that treats prompt optimization as a dynamic data management problem. Tahoe uses an error-driven hint learning pipeline across Development and Deployment to consolidate debugging traces into a structured Hint Bank. Compiler feedback is distilled into reusable Syntax Hints for dialect-specific rules, while execution and user feedback are converted into Semantic Hints for schema- and user-specific logic. Tahoe further introduces a Strategy Layer that models conflicting user intents as competing strategies under shared natural-language triggers, with recency signals and post-learning attribution statistics that summarize empirical success, harm, inertness, and support. At inference time, Tahoe retrieves relevant hints and guides the LLM through Logic Planning followed by SQL Synthesis. We implement and evaluate the development-phase workflow, leaving deployment-time human-feedback updates for future work. On Spider 2.0-Snow, Tahoe substantially improves Text-to-SQL without updating model parameters. On 113 supervised Spider 2.0-Snow-0212 examples using GPT-5.5, Tahoe raises pass rate from 61.95 percent to 79.42 percent and pass-at-4 from 72.57 percent to 87.61 percent, achieves 100 percent Snowflake syntax pass rate, and reduces average compiler-feedback critic rounds from 2.79 to 0.12 per sampled candidate. The same Hint Bank also transfers to weaker backbones, including a 19.7 percentage-point pass-rate gain on Doubao-2.0-lite.

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

Bridging Day and Night: Unsupervised Cross-Domain Re-Identification with Synergistic Prompt and Prototype Learning

Cross-domain day-night re-identification (ReID) is fundamentally challenged by the substantial visual appearance discrepancies between daytime and nighttime scenes. Existing fully supervised methods rely heavily on labor-intensive annotations, which are costly and exhibit limited generalization across domains. In this work, we investigate unsupervised day-night ReID and propose a novel framework that synergistically combines prompt learning and prototype-based representation learning to associate identities across domains without requiring manual labels. Our approach follows a progressive two-stage training strategy. In the first stage, we exploit the vision-language model to generate instance-specific textual prompts in an annotation-free manner. We employ an instance-level alignment mechanism to embed visual features and textual prompts into a unified semantic space, aligning unlabeled day/night images with learnable prompts via instance-aware dynamic-bias adaptation. In the second stage, we construct domain-specific prototype memory banks and introduce two complementary modules: i) an intra-domain identity association module to enhance feature discriminability within each domain, and ii) a cross-domain prototype matching module to reliably identify positive and negative prototype pairs, thereby establishing robust identity correspondences across day and night. Extensive experiments on public benchmarks validate the effectiveness of our method. Under the unsupervised setting, our framework attains Rank-1 accuracy comparable to state-of-the-art fully supervised methods.

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

A Minimal Model of Bounded Trade-Off Screening in Multi-Attribute Choice

arXiv:2606.13201v1 Announce Type: new Abstract: Human decision-making often involves choosing between multi-attribute alternatives, yet classical models assume fully compensatory utility aggregation despite evidence that people reject options with poor performance on critical attributes. We propose a bounded trade-off reasoning framework in which decisions are governed by a screening process that evaluates the balance between gains and losses across attributes. The model introduces a trade-off tolerance parameter that controls acceptable imbalance and can vary across contexts. Through simulation, we show that this mechanism produces preference patterns that differ from standard utility-based models and captures context-dependent variation in trade-off behavior. These results establish bounded trade-off screening as a plausible computational mechanism for multi-attribute choice and generate testable predictions for future behavioral studies.

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

Evaluating the Robustness of Proof Autoformalization in Lean 4

Proof autoformalization aims to translate a mathematical informal proof written in natural language into a formal proof in a formal language such as Lean~4. Several works have developed LLM-based models for proof autoformalization. However, existing evaluations have typically focused on translating well-formed informal proofs from curated datasets. We argue that a robust proof autoformalizer must remain faithful even for informal proofs that diverge from these idealized ones, and we present the first study on the robustness of proof autoformalization models. We formulate two categories of perturbations and evaluate robustness under each: a global perturbation paraphrases the informal proof in a different style, under which the formalization should remain consistent; a local perturbation alters a value, symbol, or proof step, possibly in a counterfactual way, and a robust formalization should faithfully reflect the perturbation rather than reverting to the original one or inferring a different one on its own. We build a benchmark with both perturbations on miniF2F and MATH-500, and automatically measure how stable a proof autoformalization's correctness is under global perturbations and how faithfully its output reflects local perturbations. We evaluate seven recent models, all of which are sensitive to global perturbations and mostly fail to remain faithful under local perturbations. Code and data are available via https://github.com/ucr-rai/robust-proof-autoformalization.

19.
arXiv (CS.CV) 2026-06-16

TurboGS: Accelerating 3D Gaussian Splatting via Error-Guided Sparse Pixel Sampling and Optimization

Consumer-level applications require fast optimization of 3D Gaussian Splatting (3DGS) with high-fidelity novel view rendering. However, existing 3DGS acceleration approaches still incur substantial computation on redundant pixels while sacrificing fine details. In this paper, we present TurboGS, an error-guided training framework that accelerates 3DGS by concentrating optimization on perceptually informative pixels. TurboGS is built upon four core components: (1) a tile-wise sparse pixel sampling, which, driven by multi-view reconstruction errors during training, prioritizes challenging regions and skips well-reconstructed ones to avoid redundant gradient computation; (2) a tile-wise structure-aware loss with sparse Normalized Cross-Correlation, which provides sparse yet effective supervision to preserve fine details and stabilize training; (3) an error-driven Gaussian density control strategy, which dynamically allocates model capacity and removes redundant primitives; and (4) a tailored hybrid optimizer that couples Hessian-informed updates with Adam moment damping to stabilize and improve convergence under sparse supervision. Experiments on standard benchmarks demonstrate that TurboGS can deliver on par or superior rendering quality within 100 seconds on a single RTX 5090 GPU card (up to 10x training speedup over vanilla 3DGS).

20.
arXiv (CS.LG) 2026-06-19

MolGraphBench: A Benchmark of GNN Architectures for Molecular Regression Tasks

arXiv:2602.20573v3 Announce Type: replace Abstract: Molecules are often represented as SMILES strings, which can be readily converted to hand-crafted descriptors or fingerprints (FP) for molecular property prediction. Research has demonstrated that SMILES can be converted to molecular graphs $G = (V, E)$, with atoms as nodes $(V)$ and bonds as edges $(E)$. These molecular graphs can subsequently be used to train graph neural networks (GNN) models. Despite the recent surge in application of GNN (existing and novel architectures) for molecular property prediction, a rigorous benchmark is still lacking. We propose MolGraphBench, a comprehensive benchmark of four commonly used GNN models for molecular property prediction. Benchmarking results demonstrate graph convolutional network (GCN) and graph isomorphism networks (GIN) as the optimal GNN architectures for molecular graph regression tasks, based on absolute performance, training efficiency, transfer learning and prediction quality. The study also indicates the non-complementary nature of molecular fingerprints in the fusion (GNN-FP) framework. Furthermore, our GNN models achieved performance superior or comparable performance to current state-of-the-art GNN baselines across three datasets (GCN with RMSE of $0.518$ on B3DB, GIN-FP with RMSE of $1.022$ on FreeSolv and GIN with MAE of $63.783$ on RT datasets). Findings from this study indicate that type of GNN-layer, should be treated as a tunable hyperparameter rather than a fixed design choice to achieve superior performance.

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

Repeated Bilateral Trade: The Quest for Fairness

arXiv:2606.15369v1 Announce Type: new Abstract: We study repeated bilateral trade from a fairness perspective. At each round, a fresh seller-buyer pair arrives, and the platform posts a price before observing the traders' valuations. Trade occurs only if both agents accept the price. Rather than maximizing only the gain from trade, we consider platforms that seek balanced divisions of the generated surplus. We show that natural fairness desiderata lead to a one-parameter Rawls-to-Nash family of fair-gain objectives, obtained by aggregating the seller's and buyer's net gains through nonpositive Hölder means. Unlike the standard gain-from-trade objective and the Rawlsian fair-gain objective studied in prior work, our proposed objectives induce a new statistical structure in which expected rewards are recovered from threshold feedback through a two-dimensional singular-kernel integral identity. This leads to a nonstandard pure-exploration problem whose natural estimators are rectangular double sums with row-column dependence and singular weights. Assuming independent i.i.d. seller and buyer valuation sequences with arbitrary unknown marginals, we characterize the optimal learning rates for the whole Rawls-to-Nash family of fair-gain objectives, giving matching fixed-confidence sample-complexity and regret bounds up to polylogarithmic factors.

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

Medical Heuristic Learning: An LLM-Driven Framework for Interpretable and Auditable Clinical Decision Rules

arXiv:2606.16337v1 Announce Type: new Abstract: Predictive modeling for clinical tabular data is central to clinical decision support and therefore requires not only strong predictive performance but also transparent decision logic. Although deep learning and tree-based ensemble methods can achieve high accuracy, their black-box nature remains a major obstacle to clinical deployment. This challenge is further compounded by common characteristics of medical data, including limited sample sizes, severe class imbalance, and feature evolution arising from changes in diagnostic criteria and clinical documentation. To address these issues, we propose Medical Heuristic Learning (MHL), an instantiation of the learning-beyond-gradients paradigm for clinical tabular prediction. Instead of relying on neural network weight updates, MHL uses a large language model (LLM)-driven workflow that integrates statistical probes, medical knowledge probes, rule synthesis, and code-level iterative refinement to optimize a deterministic and executable decision system. The resulting model is expressed not as opaque parameters, but as versioned pure-Python decision rules that are explicitly interpretable, fully auditable, and clinically grounded. MHL also supports continual learning by starting from previously validated rules and iteratively revising them using updated feature information under data drift or feature evolution. Comprehensive experiments on medical datasets show that MHL achieves performance comparable to state-of-the-art methods while maintaining strong behavior in small-sample and highly imbalanced settings. The results further indicate that this explicit rule update mechanism can help alleviate catastrophic forgetting under feature evolution. Overall, these findings suggest that non-gradient-based heuristic systems offer a transparent and adaptable alternative for high-stakes clinical decision support.

23.
arXiv (CS.LG) 2026-06-17

Expanding SPHERE-JEPA: A Family of Statistical Regularizers for the Hypersphere

arXiv:2606.17603v1 Announce Type: new Abstract: In Self-Supervised Learning (SSL), preventing representation collapse by explicitly enforcing a uniform distribution on the unit hypersphere has proven to be effective. However, current frameworks typically rely on sliced statistical regularizers such as SIGReg (used in LeJEPA) and SUSReg (used in SPHERE-JEPA), which approximate this continuous objective via Monte Carlo sampling along random 1D directions. This stochasticity injects projection variance into the training gradients, destabilizing optimization, and hindering convergence. In this work, we first show that analytically integrating out these random projections natively yields a deterministic Maximum Mean Discrepancy (MMD), bypassing the variance of sliced methods. Motivated by this equivalence, we formulate full-dimensional objectives for MMD, Kernel Stein Discrepancy (KSD), and Kullback-Leibler (KL) divergence directly on the sphere to enforce a uniform distribution. To prevent spatial bias, we equip these tests with rotationally invariant kernels constructed via spectral theory, systematically evaluating two canonical families: smooth exponential decay (Heat) and strict frequency cutoff (Bandlimited) filters. Empirically, removing projection-induced noise results in more stable optimization, faster convergence, and consistent improvements over stochastic sliced regularizers on ImageNet and Galaxy10. Furthermore, we reveal that the choice of the statistical test shapes the geometry of the learned latent space: MMD and KSD favor locally clustered organization suitable for object-centric domains, whereas the continuous KDE-based KL divergence promotes fine-grained instance separation, yielding the strongest results on unclustered procedural texture retrieval.

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

SPARK: Security Knowledge Priming and Representation-Guided Knowledge Activation for LLM-based Secure Code Generation

arXiv:2606.16244v1 Announce Type: cross Abstract: Large language models routinely generate code with exploitable security flaws. Prior literature attributes this limitation to a lack of security expertise, steering current defense mechanisms toward heavy fine-tuning or external knowledge retrieval, which introduces significant computational overhead and data bias through redundant code examples. Contrary to this view, we argue that pretraining corpora are already rich in security material. The bottleneck is activation: without an explicit and brief cue, statistical pressure toward common training-distribution patterns suppresses the model's safety-relevant representations. We present SPARK, an inference-time security harness that activates this latent knowledge without any retraining. The harness has two parts. Component~I retrieves a few of the relevant Common Weakness Enumeration (CWE) entries for each coding task and appends a short structured cue to the prompt; this alone is enough to surface the model's existing security representations. Component~II adds a precomputed token bias to the logits at every decoding step. We obtain the bias by projecting a safe-direction vector, the unit difference between the mean safe and mean unsafe last-layer hidden states, through the language model head. The bias is computed once offline; applying it costs a single vector addition per generated token. We evaluate SPARK on 9 open-source models across C++, Java, and Python, and compare with 7 baselines spanning fine-tuning and retrieval-augmented methods. SPARK matches or improves on the best baseline in every setting while preserving HumanEval utility. We further test Component~I in a black-box setting on 7 of today's strongest models, including Claude, DeepSeek, and GPT, demonstrating the bottleneck of insecure code generation and the improvements enabled by our method.

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PLOS Computational Biology 2026-06-02

PepAnno: A structure-aware deep learning framework for bioactive peptide prediction, structural visualization, and physicochemical profiling

作者:

by Enyan Liu, Yueming Hu, Liya Liu, Yifan Chen, Shilong Zhang, Sida Li, Haoyu Chao, Luyao Xie, Yi Shen, Liangwei Wu, Julio Raúl Fernández Massó, Ming Chen Peptides are gaining prominence as therapeutic candidates due to their diverse physiological functions and structural simplicity. Although multiple computational tools exist for bioactive peptide prediction, many suffer from limitations such as non-intuitive interfaces, sequence-only representations, insufficient structural awareness, restricted interpretability, or fragmented analysis workflows, leading to reduced research efficiency and higher costs. To address these challenges, we present PepAnno (https://bis.zju.edu.cn/pepanno/), a comprehensive and user-friendly web server for multi-functional peptide annotation. PepAnno is powered by a novel structure-aware, multi-view geometric deep learning framework that integrates pre-trained sequence embeddings with predicted 3D structural graphs through a dual-stream architecture combining a Transformer and a GATv2 network. A cross-modal attention mechanism is employed to effectively fuse semantic and geometric representations, enabling accurate multi-task prediction across 7 key bioactivities, including antimicrobial and anticancer properties. Comprehensive evaluation on seven curated bioactivity datasets demonstrates that PepAnno achieves robust and competitive predictive performance across tasks, consistently outperforming or matching existing methods in terms of discrimination and stability. Beyond functional prediction, PepAnno provides automated calculation of physicochemical properties, structure visualization, and access to an integrated repository of peptide-related databases and tools. By enabling one-click peptide annotation, PepAnno offers an efficient and interpretable solution for large-scale peptide analysis and facilitates downstream experimental design and peptide-based drug discovery.