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

Structured Cognitive Loop for Behavioral Intelligence in Large Language Model Agents (Extended Revision: From Behavioral Architecture to Epistemic Accountability)

作者:

arXiv:2510.05107v5 Announce Type: replace Abstract: The central challenge for AI agents is not only performance but accountability. Agents that act through opaque prompt sequences may produce correct outputs, but they provide little basis for verifying why an action was permitted, where an error occurred, or how responsibility should be assigned. This paper presents the Structured Cognitive Loop as an architecture for accountable behavior in large language model agents. SCL separates cognition, memory, control, and action into distinct modules. The language model proposes. External memory preserves verified state. A lightweight controller checks preconditions, prevents redundant actions, and authorizes execution before tools are used. We evaluate SCL against ReAct and common LangChain agent variants across travel planning, conditional email drafting, and constraint guided image generation. Across 360 episodes, SCL achieves 86.3 percent task success compared with 70.5 to 76.8 percent for prompt based baselines. It also improves goal fidelity, reduces redundant tool calls, increases reuse of intermediate state, and lowers unsupported assertions. This extended revision situates SCL within a broader architecture of epistemic accountability. Subsequent extensions integrate context aware Human in the Loop control, Pool Gated Retrieval, and the Horizon Warrant Commitment framework. Together these components define an agent architecture in which the model proposes, structure decides, evidence is warranted before use, and human judgment is embedded in the trace rather than imposed after the fact. The result is a foundation for AI agents whose decisions are not only effective but also authorized, inspectable, and accountable.

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

BoRAD: Bootstrap your Own Representations for Multi-class Anomaly Detection

Reconstruction-based anomaly detection is attractive for industrial inspection, but scaling it from category-specific training to a one-for-all setting is challenging. A single model must reconstruct diverse normal appearances without copying abnormal details, which exposes two coupled failure modes: identical shortcut, where anomalies pass through the reconstruction path, and mis-reconstruction, where normal categories are confused with one another. We propose BoRAD, a label-free training framework that treats this as a representation-capacity allocation problem. BoRAD uses a shared learnable prototype bank to impose two complementary regularizers: spatial prototype alignment contracts local within-prototype variation to suppress anomaly copying, while prototype-relative global alignment preserves between-prototype structure and improves sensitivity to abnormal angular deviations. The prototype bank and prediction heads are used only during training; inference remains a standard teacher-student feature discrepancy pass, with no class labels, negative pairs, memory retrieval, or prototype lookup. BoRAD achieves competitive one-for-all anomaly detection performance, including 86.2\% mAD on MVTec AD, 80.7\% mAD on VisA and 73.1\% mAD on Real-IAD. Diagnostic analyses further show reduced anomaly leakage, improved normal-category separability, and stronger anomaly-normal score separation.

03.
arXiv (CS.LG) 2026-06-19

Capturing Intransitive Dominance in Tennis Forecasting: A Graph Neural Network Approach

arXiv:2510.20454v2 Announce Type: replace Abstract: Intransitive player dominance, where player A beats B, B beats C, but C beats A, is common in competitive tennis. Yet, there are few known attempts to incorporate it within forecasting methods. We address this problem with a graph neural network approach that explicitly models these intransitive relationships through temporal directed graphs, with players as nodes and their historical match outcomes as directed edges. Our model (65.7% accuracy, 0.214 Brier score) forecasts competitively with established rating systems such as Weighted Elo. Although it does not improve on the baseline in unconditional accuracy, a forecast-encompassing test shows that it carries complementary information. A combined forecast significantly outperforms Weighted Elo, and there is some indication that the gain grows more strongly on the intransitive matchups our model targets. A graph-based representation of player interactions thus captures a forecasting signal that transitive rating systems discard, even between players who share no common opponents.

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

UXBench: Measuring the Actionability of LLM-Generated UX Critiques

arXiv:2606.16262v1 Announce Type: cross Abstract: Large language models (LLMs) are increasingly deployed as UX judges that inspect interfaces, diagnose usability problems, and propose repairs. Yet no controlled benchmark measures whether the resulting critiques are reliable and actionable across heterogeneous product surfaces. We introduce UXBench, a benchmark for evaluating LLMs as interaction-grounded UX judges. UXBench comprises local-first runnable web fixtures spanning ten product-surface families, paired with coverage-gated browser exploration that forces models to collect interaction evidence before reporting. Each judge model produces a structured UX report over seven rubric dimensions; report quality is measured by whether a fixed downstream repair agent can improve the interface based on the critique. We evaluate eight frontier models under both an automated repair-lift protocol and a blind human validation study. Results show that UX judging is neither saturated nor one dimensional: models differ meaningfully in report actionability, exhibit distinct rubric-level repair signatures, vary in fixture-level reliability, and trade leadership across surface categories

05.
arXiv (CS.CV) 2026-06-24

HANCLIP: A Family of Hyperbolic Angular Negation Vision Language Models

Vision-Language Models (VLMs) are typically pre-trained on large-scale image-text datasets to capture semantic correspondences between visual content and natural language. However, they remain surprisingly brittle to negation: models often rely on shallow word co-occurrence and are easily distracted by misleading or irrelevant textual cues, even when their overall retrieval or classification performance is strong. Moreover, directly finetuning on negation data can interfere with previously acquired knowledge, causing noticeable degradation on standard vision-language benchmarks. To tackle these issues, this work introduces HANCLIP (Hyperbolic + Angular + Negation), a family of VLMs that explicitly restructures the embedding space to encode "what an image is not" alongside "what it is." HANCLIP is trained on a compact set of 20,000 image-text quadruplets and combines a hyperbolic formulation, which models hierarchical semantic relations and asymmetries, with an angular triplet objective that drives systematic separation between negated descriptions and their corresponding positives. This geometry-aware design strengthens negation sensitivity while preserving the global structure of pretrained representations, rather than overwriting them. Extensive experiments across multiple vision-language tasks show that HANCLIP delivers consistent gains on the negation-focused NegBench benchmark, while maintaining competitive or improved performance on standard classification and image-text retrieval benchmarks. The framework is model-agnostic and can be plugged into CLIP, LongCLIP, SmartCLIP, and HiMo-CLIP without large-scale retraining, demonstrating that a carefully designed geometric objective can substantially extend the reasoning capabilities of existing VLMs using only modest additional data.

06.
bioRxiv (Bioinfo) 2026-06-13

ProtAff: Protein Binding Affinity Prediction via LoRA-Finetuned ESM-2

Predicting the binding affinity of protein–protein interactions remains a central challenge in computational biology. Structure prediction models such as AlphaFold3 (AF3) and Boltz-2 can produce high-quality docking poses, and their confidence scores indicate structure quality, but these same scores fail to rank binding affinity among confirmed binders. Here we present ProtAff, a sequence-only affinity prediction model built on ESM-2 (650M parameters) with low-rank adaptation (LoRA) fine-tuning and a cross-attention module. ProtAff is trained using a margin ranking loss on 362,567 affinity measurements spanning 20 heterogeneous data sources, and we removed all training samples whose target sequence exceeds 50% similarity to the test target EGFR. On the AdaptyvBio EGFR benchmark (N = 55), ProtAff achieves a Spearman correlation coefficient {rho} = 0.413, outperforming the best AF3 metric ({rho} = 0.054), the best Boltz-2 metric ({rho} = -0.046), and ML-based predictors MINT ({rho} = 0.242) and CrossAffinity ({rho} = 0.216). Applied to the AdaptyvBio Nipah virus binder design competition, a pipeline incorporating ProtAff for affinity ranking produced a design with KD = 0.132 nM (2 of 5 designs confirmed binding), a 2.8-fold improvement over the competition winner. On a cross-target discrimination benchmark of 91 VHH-antigen crystal structures, ProtAff underperforms structural methods for distinguishing cognate from non-cognate pairings, indicating that sequence-based affinity models are effective for within-target ranking but not for cross-target specificity.

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

Short-Term-to-Long-Term Memory Transfer for Knowledge Graphs under Partial Observability

arXiv:2605.22142v2 Announce Type: replace-cross Abstract: Reinforcement learning under partial observability requires deciding what information to retain, yet most memory-based approaches do not explicitly model short-term-to-long-term transfer of symbolic observations. We study this transfer process in a temporal knowledge-graph memory setting and cast it as a neuro-symbolic value-based decision problem: for each observed triple, the agent chooses whether to keep or drop it before long-term insertion. To handle variable-sized short-term buffers, we use a per-item Q-learning design with shared parameters and a practical temporal-difference update over matched items across consecutive steps. On the RoomKG benchmark at long-term memory capacity 128, learned transfer decisions outperform symbolic and neural baselines, including symbolic baselines with temporal annotations and history-based LSTM/Transformer baselines. Across transfer-policy ablations, a lightweight local short-term-only variant performs best, and step-level behavior shows that the policy keeps navigation- and query-relevant facts while discarding lower-value candidate facts, supporting explicit and interpretable memory decisions under memory constraints.

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

Theorem-Grounded Execution Ontologies for Interpretable Machine Reasoning

arXiv:2606.16010v1 Announce Type: cross Abstract: Large language models have achieved impressive performance on reasoning tasks spanning mathematics, science, programming, and commonsense inference. Despite these advances, their reasoning processes remain largely latent, making them difficult to interpret, verify, replay, debug, and transfer across domains. Existing approaches such as chain-of-thought, tree-of-thoughts, graph-of-thoughts, and tool-augmented reasoning expose intermediate reasoning artifacts but typically lack explicit execution semantics, formal state representations, and verifiable reasoning structures. We introduce Theorem-Grounded Execution Ontologies (TGEO), a framework that models reasoning as an executable state-transition process rather than a sequence of generated tokens. Given an input problem, TGEO identifies relevant theorem families, binds the problem to a domain ontology, discovers semantic objects, instantiates states and operators, constructs predicates and contracts, and synthesizes an executable reasoning graph. The resulting graph provides an interpretable, replayable, and auditable representation of reasoning in which every state transition, operator application, and validation step is explicitly represented. TGEO integrates five architectural components: (1) theorem-grounded reasoning priors, (2) executable ontologies, (3) operator-mediated state transitions, (4) predicate and contract-based execution validation, and (5) architectural auditing and failure localization. We evaluate TGEO on theorem-intensive reasoning tasks derived from mathematical benchmark domains and a curated Golden Execution Suite. Our findings demonstrate the value of executable reasoning representations for interpretable, verifiable, and reproducible AI reasoning systems.

09.
arXiv (CS.CL) 2026-06-18

TopBench: A Benchmark for Implicit Predictive Reasoning in Tabular Question Answering

Large Language Models (LLMs) have advanced Table Question Answering, where most queries can be answered by extracting information or simple aggregation. However, a common class of real-world queries is implicitly predictive, requiring the inference of unobserved answers from historical patterns rather than mere retrieval. These queries introduce two challenges: recognizing latent intent and reliable predictive reasoning over massive tables. To assess LLMs in such Tabular questiOn answering with implicit Prediction tasks, we introduce TopBench, a benchmark consisting of 779 samples across four sub-tasks, ranging from single-point prediction to decision making, treatment effect analysis, and complex filtering, requiring models to generate outputs spanning reasoning text and structured tables. We evaluate diverse models under both text-based and agentic workflows. Experiments reveal that current models often struggle with intent recognition, defaulting to just lookups. Deeper analysis identifies that accurate intent disambiguation serves as the prerequisite for leading these predictive behaviors. Furthermore, elevating the upper bound of prediction precision requires the integration of more sophisticated modeling or reasoning capabilities.

10.
arXiv (quant-ph) 2026-06-24

Accurate computation of the energy variance and $\langle\langle \mathcal{L}^\dagger \mathcal{L} \rangle\rangle$ using iPEPS

arXiv:2511.22669v2 Announce Type: replace-cross Abstract: Infinite projected entangled-pair states (iPEPS) provide a powerful tensor network ansatz for two-dimensional quantum many-body systems in the thermodynamic limit. In this paper we introduce an approach to accurately compute the energy variance of an iPEPS, enabling systematic extrapolations of the ground-state energy to the exact zero-variance limit. It is based on the contraction of a large cell of tensors using the corner transfer matrix renormalization group (CTRMG) method, to evaluate the correlator between pairs of local Hamiltonian terms. We show that the accuracy of this approach is substantially higher than that of previous methods, and we demonstrate the usefulness of variance extrapolation for the Heisenberg model, for a free fermionic model, and for the Shastry-Sutherland model. Finally, we apply the approach to compute $\langle \langle \mathcal{L}^\dagger \mathcal{L} \rangle \rangle$ for an open quantum system described by the Liouvillian $\mathcal{L}$, in order to assess the quality of the steady-state solution and to locate first-order phase transitions, using the dissipative quantum Ising model as an example.

11.
arXiv (CS.LG) 2026-06-12

How Far Can Chord-Symbol Time-Series Adaptation Carry Genre Identity? Capabilities and Boundaries in Multi-Genre Chord-Symbol Modeling

作者:

arXiv:2606.07334v2 Announce Type: replace-cross Abstract: This report treats chord-symbol sequences as an interpretable, controllable time series for genre-local harmonic modeling. The frozen Music Transformer base - released as a pop-jazz fine-tune endpoint but verified in this revision weight-identical to the pop-only Phase-0 baseline, so all gains are measured over a pure-pop prior (see Changes in v2) - is extended to eleven target genres: blues, bossa nova, Bach chorales, country, electronic, folk, funk, gospel, hip-hop, R&B/soul, and rock. The main evaluation compares LoRA, IA3, BitFit, prefix tuning, and full fine-tuning over 11 genres and 3 seeds, a complete 165-cell grid. All five methods improve over the frozen base on held-out chord prediction (macro gains +2.89 to +3.61 percentage points); LoRA and IA3 score highest, but pairwise Wilcoxon tests with Holm and Benjamini-Hochberg correction do not support a decisive winner. A matched-data-size control sharpens this: at a common corpus size IA3 stays on top while LoRA drops to last, so the small method gaps are partly data-driven rather than representational. A control-token baseline is also strong, and wrong-genre adapters often beat the frozen base, suggesting the adaptation effect is largely lightweight conditioning over a reusable harmonic base rather than genre-specific adapter memory. Further diagnostics (rank sweeps, wrong-genre rotation, a base-checkpoint ablation that v2 reinterprets as a same-weights control, chord-only genre classification, output-distribution statistics, real-song evaluation, duplicate analysis) support a bounded conclusion: chord-symbol adaptation reliably improves genre-local harmonic prediction, but chord symbols alone do not carry complete genre identity. Perceived genre authenticity and musical quality are left to controlled listener evaluation.

12.
arXiv (CS.CL) 2026-06-24

Agon: An Autonomous Large-Scale Omnidisciplinary Research System Built on Prompt Economy

Large language models are making research production scalable, shifting the bottleneck from producing artifacts to judging claims. We present \textsc{Agon}, a research orchestrator that validates what can be checked inside the workflow and leaves the remaining judgments to human scientists. \textsc{Agon} is built on six design principles: Prompt Economy, Future-Facing, Minimal Prompts, OmniDisciplinary, Massive Parallelism, and Zero-Code. We ran \textsc{Agon} across domains for 444 iterations of Prompt Economy loops, using only small starting topics and no human-written experimental code. These deployments demonstrate scalability while exposing new classes of failure. We organize these failures into a taxonomy along severity, fixability, visibility, and capability locus. The taxonomy separates failures the loops can see and fix from those that require human judgment. Together, these results show that \textsc{Agon} is pushing research toward a new paradigm: machine scales, human steers.

13.
arXiv (CS.LG) 2026-06-12

A solvable model for unsupervised federated learning

arXiv:2606.13045v1 Announce Type: cross Abstract: We introduce a theoretical framework for analyzing federated learning in a generative setting through a teacher-multiple interacting students scenario, in which each student receives a distinct realization of the data, either through a different noise corruption or by accessing a different subset, possibly of varying size. Using theoretical tools in equilibrium disordered system, we analytically show that interactions among students systematically enhance learning performance: highly noisy students require fewer samples to recover the underlying pattern, while low-noise students achieve a larger overlap with the ground-truth signal. We derive the optimal Bayesian conditions for teacher recovery as functions of the sample complexity, noise level, and interaction strength, and validate these predictions through numerical simulations. The resulting dynamics can be mapped onto equilibrium sampling in a Restricted Boltzmann Machine with a structured hidden layer, providing a principled theoretical understanding of how interactions improve distributed generative modeling.

14.
arXiv (CS.CV) 2026-06-18

DART: A design-aware microfluidic chip paradigm for real-time live-cell image analysis

High-throughput microfluidic live-cell imaging generates rich single-cell data. Yet semi-automated procedures for locating regions of interest (RoIs), each containing one cell population, and removing surrounding microfluidic structures from recorded images, scale with the number of RoIs. This prevents real-time image analysis and delays time-to-insight by hours to days. We introduce the Design-Aware and Real-Time capable (DART) paradigm for microfluidic cultivation chips, which aligns the CAD blueprint with the physical chip and thereby enables throughput-independent localization of all RoIs and fully automated image processing across diverse RoI geometries and chip layouts. DART establishes this alignment through embedded fiducial markers and deep-learning-based marker detection. We validate DART using the Swiss Army Knife chip, which combines eight structurally distinct RoI designs across 1164 RoI locations. DART localizes all RoIs in five minutes, removes microfluidic structures from raw microscopy images in 40 ms, and performs fully automated image analysis, including cell segmentation, in under 1.1 s per image. Together, these capabilities establish DART as an end-to-end hardware-software paradigm with real-time-capable analysis that paves the way toward closed-loop and outcome-driven smart microscopy.

15.
medRxiv (Medicine) 2026-06-16

Development of an automated, imaging-based preoperative screening model for early identification of malnutrition in an abdominal surgery cohort

Background: Clinical malnutrition affects one in five abdominal surgery patients and increases postoperative complications and mortality. Current screening occurs after admission, closing the window for preoperative nutritional intervention. No objective, scalable preoperative screening tool exists. Objective: To determine whether automated volumetric CT-based body composition analysis improves preoperative identification of surgical patients at risk for clinical malnutrition compared to clinical variables or single slice imaging alone. Methods: Retrospective cohort study of adults undergoing elective abdominal surgery at a quaternary academic medical center (2018 to 2021) with a preoperative CT scan within 90 days and complete nutrition assessment. Clinical malnutrition was diagnosed by a registered dietitian using ASPEN/AND criteria. Three sex stratified Elastic Net models were compared: (1) base clinical variables; (2) base plus L3 single slice skeletal muscle index and attenuation; and (3) base plus comprehensive 3D volumetric quantification of five muscle groups and two fat depots. Discrimination (AUROC), calibration (Brier score), and clinical utility (decision curve analysis) were assessed via 10-fold cross-validation. Results: Among 1,143 patients (52.4% female; mean age 60.5 years), 231 (20.2%) were diagnosed with malnutrition. Malnourished patients had significantly higher complication rates (36.4% vs. 15.4%, p

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

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

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

17.
arXiv (quant-ph) 2026-06-16

Diagonal-Budgeted Trotterization for Efficient Quantum Hamiltonian Simulation

arXiv:2606.16959v1 Announce Type: new Abstract: Efficient classical simulation of quantum Hamiltonian dynamics is often bottlenecked by exponential state growth and the overhead of generic sparse linear algebra. We introduce diagonal-budgeted Trotterization, a structure-aware strategy that decomposes Hamiltonians into factors preserving diagonal sparsity while tightly controlling fidelity loss. Our implementation, HamSim, utilizes a compact diagonal-sparse data layout and specialized C++/CUDA kernels to bypass the overheads of generic formats like CSR. By leveraging SIMD vectorization, multithreading, and GPU acceleration, HamSim achieves high performance across heterogeneous architectures. Benchmarks on the HamLib suite show that HamSim significantly outperforms Qiskit-Aer. On CPUs, HamSim attains speedups of $182$–$1,269\times$ on optimization instances (TSP, MaxCut) and $4.8$–$841\times$ on physical models (TFIM, Heisenberg). On GPUs, it achieves up to $178\times$ speedup for $12$–$16$ qubit problems. Unlike traditional Trotterization, HamSim maintains near-perfect fidelity without requiring exponential steps. This demonstrates that diagonal-aware numerical kernels provide a scalable foundation for high-fidelity classical Hamiltonian simulation.

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

Talking to Your Data: Exploring Embodied Conversation as an Interface for Personal Health Reflection

arXiv:2606.17767v1 Announce Type: cross Abstract: Personal health data from wearables are typically presented through dashboards of charts and summary statistics, requiring users to actively interpret patterns and implications. We explore an alternative interaction paradigm: engaging with personal health data through an embodied conversational agent that facilitates objective data reflection in dialogue with the user. We present a system that combines lightweight preprocessing of wearable data with a Unity-based embodied character. Internally, the system follows a dual-agent design in which an Observer agent extracts descriptive statistics and temporal trends, and a Presenter agent communicates these findings through "spoken statistics," intentionally refraining from clinical advice to isolate the impact of the interaction modality. We evaluate this approach through a simulated-self user study (N=5) using a within-subject design. Participants adopted health personas and goals derived from the LifeSnaps dataset to compare traditional dashboard exploration with embodied conversational reflection. Our evaluation focuses on perceived understanding, the specificity of generated actions, and the cognitive shift from passive viewing to active sensemaking. The paper contributes a functional prototype, a design pattern for objective health data narrative generation, and early empirical insights into how embodiment affects the interpretation of personal health metrics.

19.
arXiv (CS.AI) 2026-06-15

Hierarchical ODE: Learning Continuous-Time Physical Prototypes for Early Link Failure Detection

arXiv:2606.14284v1 Announce Type: cross Abstract: Time series prototype learning is fundamentally challenged by observational ambiguity. Discrete architectures fail to resolve this, as they lack the capacity to decouple stochastic noise from continuous dynamics. Furthermore, rigid closed-set assumptions fail to capture unseen diversity. To address these limitations, we propose a hierarchical ordinary differential equation clustering network, which utilizes neural ordinary differential equation to model latent state evolution as a continuous integral curve. This formulation enforces temporal continuity to effectively disentangle smooth feature trends from stochastic noise, while our adaptive hierarchical mechanism autonomously determines the appropriate number of prototypes without rigid prior constraints. Validated on the early link failure detection task with irregularly sampled time series, the proposed method effectively extracts underlying physical prototypes, thereby enabling robust failure detection. Our code is available at https://github.com/NJ-LNN/Hierarchical-ODE.

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

A2D2: Fine-Tuning Any-Length Discrete Diffusion for Adaptive Decoding

arXiv:2606.13565v1 Announce Type: new Abstract: Discrete diffusion models offer a simple and stable likelihood-based framework for sequence generation, recently extended to any-length settings via token insertion. Principled reward-guided fine-tuning for any-length discrete diffusion, however, remains largely unexplored. We introduce Fine-Tuning Any-Length Discrete Diffusion for Adaptive Decoding (A2D2), a unified framework for reward-guided fine-tuning of any-length discrete diffusion models via joint optimization of the insertion and unmasking policies together with a quality-based inference schedule. We derive the Radon-Nikodym derivative for the joint insertion-unmasking path measures, enabling theoretically guaranteed convergence to the intractable reward-tilted sequence distribution without requiring target samples. Building on this, we establish unmasking and insertion quality as tractable approaches for minimizing decoding error and introduce the Adaptive Joint Decoding (AJD) loss, which provably yields the optimal path measure that generates the reward-tilted distribution. Empirically, A2D2 improves reward optimization while enhancing generation flexibility and accuracy over prior fixed-length fine-tuning and inference-time guidance methods.

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

GRACE-DS: a Guarded Reward-guided Agent Correction Environment in Data Science

We introduce GRACE-DS, a Guarded Reward-guided Agent Correction Environment in Data Science for pre-deployment evaluation of LLM-powered AutoML agents. GRACE-DS is a set of evaluation metrics in an isolated environment that can be applied to tabular ML tasks specific to a particular organization. It exposes agents to realistic workflow stages, from planning and data inspection through feature engineering, model development, validation, and code repair to final submission, while hidden executable validators measure not only final predictive performance but also leakage avoidance, reproducibility, protocol validity, correction behavior, and reward alignment. The strongest structured regime, flexible iterative interaction (our approach), achieves higher end-to-end normalized hidden-test quality than single-shot generation, unstructured interaction, and restart-based baselines, while also improving protocol-valid completion. Validated across more than 7,000 episodes, these results establish GRACE-DS as a robust platform for assessing the capacity of LLM-based AutoML agents to execute machine learning workflows under production-like conditions and in accordance with organization-specific requirements.

22.
arXiv (quant-ph) 2026-06-12

To Cool, or Not to Cool? Displacement Sensing with Hot Quantum States

arXiv:2606.13650v1 Announce Type: new Abstract: Quantum-enhanced displacement sensing with bosonic systems is typically formulated assuming that the oscillator is cooled close to its ground state before nonclassical probe preparation. We investigate whether such near-ground-state initialization is necessary, or whether sensitive probes can instead be generated directly from thermal states. We analyze hot quantum probes produced by squeezing, number-raising, and Schrödinger-cat-state generation applied to thermal inputs. We identify two distinct mechanisms by which thermal mixedness can remain compatible with enhanced displacement sensitivity. First, projecting a mixed probe onto a definite parity sector removes the usual thermal suppression of the displacement quantum Fisher information, which can then increase with initial thermal occupation. Second, coherent superpositions of opposite displacements can retain sensitivity through coherence between their displaced components, even when the underlying state is mixed. We use these two mechanisms to classify hot-state protocols according to whether their sensitivity comes from parity selection, coherence between displaced components, or both. Finally, we formulate an experimentally relevant optimization problem comparing initial cooling with direct hot-state preparation under realistic decoherence and show that complete cooling is not universally optimal. Our results establish hot-state engineering as a route to quantum-enhanced bosonic displacement sensing without mandatory ground-state initialization.

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

Probabilistic Contrastive Pretraining for Multi-task ADME Property Prediction

arXiv:2606.11508v1 Announce Type: new Abstract: Accurate prediction of absorption, distribution, metabolism, and excretion (ADME) properties is critical to drug discovery, but remains challenging because ADME endpoints are noisy, interdependent, and often data-limited. We propose a molecular graph-transformer pretraining framework that combines chemistry-specific self-supervision with contrastive mutual information machine learning (cMIM). Our method encodes molecular graphs into latent variables, reconstructs SMILES strings from the graph-derived latent codes, and augments the contrastive objective with domain-specific self-supervised chemistry tasks. Rather than treating these tasks as auxiliary regularizers with separately tuned loss weights, we formulate reconstruction, contrastive discrimination, and chemistry-specific supervision as unit-weighted log-probability factors in a single probabilistic latent-variable objective. For fine-tuning, we propose a multi-task GNN readout architecture with task-specific multilayer perceptron heads, preserving shared representation learning while mitigating negative transfer and improving the modeling of heterogeneous, nonlinear task relationships. Across Biogen, ExpansionRX, and ChEMBL-MT, the resulting Contrastive KERMT pretraining improves over the KERMT baseline by 7.6%, 9.9%, and 9.5% respectively (averaged over significantly-improved endpoints). Adding ADME-adjacent molecules to the pretraining corpus further improves transfer, and the contrastive component sharpens chemically meaningful latent neighborhoods.

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

Conformal Candidate Certification for Offline Model-Based Optimization

arXiv:2606.15217v1 Announce Type: cross Abstract: Offline model-based optimization (MBO) proposes candidates by optimizing a surrogate trained on a fixed historical dataset. Because candidates are deliberately out-of-distribution, surrogate rankings are least reliable exactly where the optimizer is most aggressive, yet existing methods provide no per-candidate statistical certificate that a design meets a target threshold. We propose Conformal Candidate Certification (CCC), a post-hoc wrapper that attaches a calibrated one-sided lower bound to each candidate and advances only those whose bound exceeds the target. We show that entropy-regularized surrogate maximization induces a Gibbs-tilted proposal, so the same surrogate supplies importance weights for weighted conformal prediction without a separate density-ratio estimation step. In a controlled synthetic study, CCC certifies $16.7\%$ of an aggressive proposal pool with empirical coverage 0.990 at nominal 0.90, while standard conformal prediction ignoring the covariate shift collapses to 0.416 coverage.

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

Phase-Localized Curation Does Not Help: A Negative Result on Per-Phase Metric Selection for Demonstration Filtering

作者:

arXiv:2606.15064v1 Announce Type: new Abstract: Manipulation demonstrations have temporal phase structure, and a natural hypothesis is that demonstration-curation metrics should be applied within phases rather than globally. The idea is to segment each trajectory into phases, score each phase with the metric that is locally most informative, and then aggregate. This follows directly from prior work showing that a single global metric can be the best detector of a defect and yet the worst curator of the resulting policy. We test the per-phase hypothesis on three contact-rich LIBERO pick-and-place tasks with a controlled early-release structural defect, comparing phase-gated curation against the same metrics applied uniformly and against a strong single global metric. Across all three tasks and five random seeds per condition, phase-gated curation is never the best curation strategy, and it is the worst of the three on two of the three tasks (Task 1: 86.0 vs. 92.0 for global; Task 3: 22.7 vs. 48.0 for uniform). We trace the failure to a concrete mechanism. When the defect signal is concentrated in a single phase, rank-aggregating across phases dilutes that signal with uninformative scores from defect-free phases, selecting a worse demonstration subset than simply applying the defect-informative metric everywhere. We further show that the per-phase metric selection does not transfer across tasks, since no phase shares a winning metric between any two tasks, so the selection cannot be reused and must be re-derived per task from a noisy sweep. These results bound a plausible and previously untested method, and they argue that practitioners should prefer identifying a single defect-informative metric over decomposing curation by phase. We release the full pipeline, all metric implementations, and per-seed results.