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

Possible or Definite? A Benchmark for Evaluating Diagnostic Uncertainty Preservation in Clinical Text

Large language models (LLMs) are increasingly used for clinical text tasks such as summarization and revision. While most studies evaluate the fluency and coherence of LLM-generated text, whether LLMs correctly preserve diagnostic uncertainty remains underexplored. In clinical practice, phrases such as ``possible pneumonia'' communicate the strength of available evidence and directly guide decisions about follow-up testing and treatment. Altering these uncertainty expressions can change the clinical meaning entirely. In this paper, we systematically evaluated this problem in two steps. First, we constructed a benchmark of 1,200 clinical documents with 9,184 uncertainty annotations across five levels. Second, we evaluated three LLMs on this benchmark. Our results show that (1) LLMs preserve the original uncertainty cues poorly, often less than half the time; (2) LLMs struggle with nuanced distinctions between adjacent levels. This work reveals a failure mode not captured by standard evaluation metrics and provides implications for the safe deployment of LLMs in clinical workflows.

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

SILAGE: Memory-Efficient, Full-Gradient-Free Nonconvex Optimization for Nested Finite Sums

arXiv:2606.15832v1 Announce Type: new Abstract: Empirical risk minimization on massive datasets naturally exhibits a nested double finite-sum structure, where $N=nm$ total samples are logically or physically partitioned into $n$ blocks of size $m$ (e.g., in pooled data silos, out-of-core learning, or deliberate stratification). While variance-reduced methods achieve optimal oracle complexities for nonconvex objectives, they suffer from severe scaling bottlenecks in this centralized regime. Recursive estimators, such as PAGE, require periodic global full-gradient refreshes over all $nm$ samples, which are computationally expensive. Conversely, single-loop methods, such as SILVER, avoid such refreshes but require an impractical $\mathcal{O}(nm)$ memory footprint to store a control variate for every sample. In this paper, we propose SILAGE, a variance-reduced algorithm that addresses this trade-off. By actively exploiting the double-sum structure, SILAGE eliminates periodic global full-gradient refreshes over all $nm$ components (evaluating at most one local group gradient per iteration) while requiring only $\mathcal{O}(n)$ memory. Furthermore, we provide a tight convergence analysis that avoids pessimistic worst-case Lipschitz constants. Instead, SILAGE's complexity natively adapts to the underlying data geometry via nested functional similarities: across-group ($\delta_1$) and within-group ($\delta_2$) heterogeneity. Our results improve existing state-of-the-art bounds in several practically relevant regimes.

03.
arXiv (CS.LG) 2026-06-11

Provable Recovery of Locally Important Signed Features and Interactions from Random Forest

arXiv:2512.11081v2 Announce Type: replace-cross Abstract: Feature and Interaction Importance (FII) methods are essential in supervised learning for assessing the relevance of input variables and their interactions in complex prediction models. In many domains, such as personalized medicine, local interpretations for individual predictions are often required, rather than global scores summarizing overall feature importance. Random Forests (RFs) are widely used in these settings, and existing interpretability methods typically exploit tree structures and split statistics to provide model-specific insights. However, theoretical understanding of local FII methods for RF remains limited, making it unclear how to interpret high importance scores for individual predictions. We propose a novel, local, model-specific FII method that identifies frequent co-occurrences of features along decision paths, combining global patterns with those observed on paths specific to a given test point. We prove that our method consistently recovers the true local signal features and their interactions under a Locally Spike Sparse (LSS) model and also identifies whether large or small feature values drive a prediction. We illustrate the usefulness of our method and theoretical results through simulation studies and a real-world data example.

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

Knowing When to Ask: Self-Gated Clarification for Hierarchical Language Agents

arXiv:2606.11349v1 Announce Type: new Abstract: In hierarchical reasoning, failures often originate at intermediate decision points where the agent commits to a wrong branch without recognizing that it lacks critical information. Rather than treating clarification as an external uncertainty trigger, we propose ACTION-RATING, a formulation that places it inside the agent's action space on a shared ordinal scale with navigation, so that asking competes directly with acting at every decision point and help-seeking becomes observable at intermediate states. Two structurally distinct information-seeking modes emerge from the agent's own ratings: mandatory (no viable branch) and opportunistic (residual uncertainty despite a leading candidate). On Harmonized Tariff Schedule classification (30,000-node taxonomy, three benchmarks, 9~LLMs across 4 families), we observe a regime shift from mandatory to opportunistic clarification, with Information-Seeking Effectiveness (ISE), a local diagnostic defined as the fraction of help interactions followed by a correct next navigation step (not a final-task metric), rising from 50% to 74%. Three diagnostic contrasts fail to reproduce this structure. A separability test shows that the information-seeking pattern (mode split, ISE ranking) persists when answer quality is degraded (-18.8% accuracy), supporting an empirical separation between where an agent seeks help and the quality of the help it receives. Under the controlled answer channel, accuracy gains reach +16.2% at 10-digit; we read this as an upper bound on what better localization could unlock, not a deployment estimate.

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

QPILOTS: Efficient Test-Time Q-Steering for Flow Policies

arXiv:2606.14801v1 Announce Type: cross Abstract: Flow-matching and diffusion policies are expressive action generators, but optimizing them with temporal-difference reinforcement learning (RL) remains difficult. Effective policy extraction requires exploiting the critic's action gradient, yet directly backpropagating this signal through a multi-step denoising process can be numerically unstable. Existing methods work around this either by discarding gradient information, distilling the policy into a simpler one-step actor, or repeatedly fine-tuning the denoising policy as the critic improves. We propose QPILOTS, a method that leaves the original policy unmodified and steers the denoising process at inference time. At each denoising step, instead of evaluating the critic on the noisy intermediate action where critic predictions are unreliable, we first project that intermediate state to an estimate of the final clean action and compute the critic gradient there. We introduce two variants: QPILOTS-U uses a fast single-point approximation, while QPILOTS-M draws differentiable posterior samples via a learned auxiliary network. On a standard offline-to-online RL benchmark, QPILOTS achieves the best aggregate performance, reaching an average success rate of 90% across 50 tasks. We also apply QPILOTS to steer a large, frozen, pretrained Vision-Language Action (VLA) foundation model, outperforming or matching prior inference-time approaches across six manipulation tasks in simulation.

06.
medRxiv (Medicine) 2026-06-16

Deployment-readiness audit of calibration, clinical utility, and fairness in perioperative infection prediction

Objective: Clinical risk scores intended to guide patient-level decisions can show strong average performance. However, predicted probabilities can be systematically too high or too low in specific subgroups even when overall performance is strong. We audited deployment readiness of a strong end-of-surgery postoperative infection model across clinically relevant subgroups and tested mitigation strategies in miscalibrated subgroups. Materials and Methods: We analyzed out-of-fold predictions for 10,719 surgical procedures at a Swiss tertiary hospital, with 504 postoperative bacterial infection events. Prespecified axes were recorded sex, age stratum, and an EHR-derived physiological-reserve proxy. Within subgroups and pairwise intersections, we evaluated discrimination, calibration, threshold-specific errors, and decision-curve net benefit at the prespecified operating threshold. We compared group-specific isotonic recalibration with Wasserstein-barycenter postprocessing and demonstrated portability in SUPPORT2. Results: Overall AUROC was 0.876. While sex-marginal discrimination was similar in women and men (0.878 vs 0.875), age and reserve stratification revealed deployment-readiness failures. Calibration-in-the-large ranged from -0.86 in frail patients to -2.47 in non-frail patients. At the 0.10 operating threshold, decision-curve net benefit was positive in frail patients but negative in pre-frail and non-frail patients. Isotonic recalibration corrected average physiological-reserve-stratified calibration without worsening Brier scores, whereas Wasserstein postprocessing worsened calibration in most procedure clusters. Discussion: Discrimination-only or sex-marginal evaluation would have missed subgroup failures with clinical-utility implications. Conclusion: Subgroup fairness audits for clinical deployment should jointly evaluate discrimination, calibration, and utility. We implemented the audit as the open-source isitfair framework for identifying deployment-relevant subgroup failures, comparing mitigation strategies, and generating structured reports.

07.
arXiv (CS.LG) 2026-06-12

Distribution-Agnostic Robust Trajectory Optimization via Chance-Constrained Reinforcement Learning

arXiv:2606.13605v1 Announce Type: cross Abstract: This paper presents a distribution-agnostic robust trajectory-optimization framework based on chance-constrained reinforcement learning. The uncertainty is represented here through initial conditions and process noise, with the only requirement being that it can be sampled. A deterministic nominal trajectory is first computed offline, and reinforcement learning is then used only to robustify that baseline through a structured affine closed-loop correction law comprising a feedforward control adjustment and time-varying feedback gains. Probabilistic feasibility is enforced empirically through rollout-based upper-tail quantiles, while terminal dispersion is regulated through covariance-feasibility penalties. The framework is assessed on two materially different trajectory design problems. The flagship case study is a three-dimensional multi-impulse Earth-Mars transfer, where the learned policy is benchmarked against a recent robust trajectory-optimization reference under Gaussian uncertainty and then evaluated under bounded uniform uncertainty and under process disturbances not seen during training. The second case study is a stochastic atmospheric pinpoint rocket landing problem, used to assess portability to a short-horizon continuous-thrust setting with drag, mass depletion, and glide-slope constraints. The results show that the proposed framework can remain competitive in upper-tail fuel cost while preserving probabilistic feasibility, and that the same robustification scaffold can be carried across heterogeneous spacecraft trajectory planning problems without redesign of its core stochastic-control structure.

08.
arXiv (CS.AI) 2026-06-12

An Embodied Simulation Platform, Benchmark, and Data-Efficient Augmentation Framework for Wet-Lab Robotics

arXiv:2606.12936v1 Announce Type: cross Abstract: Wet-lab robots can improve the reproducibility, throughput, and safety of biomedical experiments, but scaling their learning requires customizable simulators for safe and reproducible task generation, open editable laboratory assets, and efficient pipelines that turn limited demonstrations into usable training data. We present Pipette, an embodied simulation platform, benchmark, and data-efficient augmentation framework for wet-lab robot learning. Pipette releases over 43 open-source and re-editable wet-lab assets, together with an extensible asset-building pipeline. A key component of Pipette is its simulation-based data augmentation pipeline, replaying human demonstrations in simulation, applies lighting, camera, speed, and action perturbations, and filters generated episodes with automatic task success checks, rapidly expanding usable training data from limited manual demonstrations. We further introduce an 11-task wet-lab embodied benchmark covering sample handling, culture-ware manipulation, device operation, and precision placement. With only 30 demonstrations per task, ACT achieves 65.5% average success rate, while simulation augmentation improves SmolVLA from 44.1% to 74.7% and {\pi}0 from 40.4% to 46.5%, validating the effectiveness of Pipette for data-efficient VLA training and evaluation. Pipette also supports natural-language-driven scene construction and task registration, lowering the barrier for non-expert users to define new wet-lab robotic tasks.

09.
arXiv (CS.CV) 2026-06-15

Temporal Backtracking Search for Test-time Generative Video Reasoning

While test-time scaling has revolutionized reasoning in large language models, generative video reasoning remains bottlenecked by a single-shot paradigm. We demonstrate that searching over denoising steps cannot rescue logically flawed rollouts because spatial trajectories commit early in the diffusion process. Root-level Best-of-N (BoN) sampling is similarly inefficient: reasoning errors cluster early in the temporal axis, and resampling blindly discards verified upstream progress. To unlock effective test-time scaling for video models, we introduce Temporal Backtracking Search (TBS), which shifts the search space to the temporal axis. TBS transforms video generation into an iterative generate-verify-restart loop via three core mechanisms: (1) variable-K conditioning to resume generation from arbitrary clean prefixes; (2) temporal process verification to localize failures and extract valid restart anchors; and (3) prefix-based search to reallocate compute toward extending correct trajectories rather than root resampling. Across algorithmic, navigation, and robotics domains, TBS Pareto-dominates matched-budget BoN. In a strict out-of-distribution setting where one-shot generation collapses (0.7% for BoN), TBS achieves 22.7%, with every solved episode stemming from a restarted branch. Ultimately, TBS reveals that the local reasoning competence of video models far exceeds what single-shot rollouts indicate, providing a scalable test-time framework to unlock it.

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

Effects of sparsity and superposition on loss in simple autoencoders

arXiv:2606.18538v1 Announce Type: new Abstract: One of the major difficulties in the mechanistic interpretability of neural networks is the occurrence of polysemanticity, which suggests that each neuron is typically responsible for multiple different tasks, impeding a clean interpretation of their function. The seminal paper of Elhage et al. (2022) argues that this occurs due to superposition, a phenomenon where the neural network represents distinct features as non-orthogonal directions in a lower-dimensional space, a strategy that allows much greater compression of the data without sacrificing fidelity due to the feature sparsity of input vectors. Elhage et al. (2022) empirically validates these hypotheses in a rather natural and simple autoencoder with sparse inputs. The contribution of the present work is to analyze the mathematical basis for the occurrence and optimality of superposition, while rigorously corroborating some of their findings. In particular, we provide upper and lower bounds for the L2 reconstruction loss, tight in the very sparse regime, for power activation functions. A short list of interesting open problems are also included at the end.

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

Adaptive Distance-Aware Trunk Deep Operator Learning for Long-Span Roadway Bridges

arXiv:2606.20015v1 Announce Type: new Abstract: Long-span roadway bridges exhibit highly localized structural responses under vehicular loading, making repeated FE analysis computationally expensive for applications such as influence surface generation and structural digital twins. Existing SciML approaches struggle to accurately capture these localized responses. To address this challenge, this study proposes an adaptive-trunk DeepONet for localized structural response prediction in large-scale bridge systems. The framework dynamically constructs a load-dependent learning domain using a KNN strategy, allowing the network to focus on structural influence zones. The trunk network is further enhanced using distance-aware features that encode the geometric relationship between the load and structural nodes. A physics-based full-field reconstruction is incorporated through a stiffness-informed Schur complement formulation, enabling predictions at adaptive nodes to be extended to the entire structural domain. To enable scalable training, response data are generated using a reduced-order equivalent shell model that preserves the dominant global behavior while significantly reducing computational cost. The proposed framework is validated on both a benchmark bridge model and the real-world Mussafah Bridge. Results show that the method achieves FEM-level accuracy with relative errors below 5%, while reducing the total response evaluation time (including full-field reconstruction) by approximately 60x; excluding the post-processing reconstruction step, the AD-DeepONet inference is up to four orders of magnitude faster than FEM. In addition, the framework enables rapid generation of full-field responses, influence lines, and influence surfaces under arbitrary vehicular loading configurations, demonstrating strong potential for large-scale bridge analysis and digital twin applications.

12.
medRxiv (Medicine) 2026-06-10

Estimating COVID-19 Cumulative Incidence from Seroprevalence Surveys accounting for Time-Varying Seroreversion: A Fully Bayesian Methodology

Seroprevalence surveys reveal the extent of humoral immunity against pathogens such as severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), and under some circumstances represent cumulative incidence of prior infection. However, antibody waning - or seroreversion - biases these estimates by reducing assay sensitivity in a time-varying manner. Because assay sensitivity decays over time, naively using serosurveys can substantially bias estimates of SARS-CoV-2 cumulative incidence and fatality rates. The Bayesian assay-specific, time-varying sensitivity adjustment developed in this paper can reliably correct for this bias and account for the delay between infection and serosurvey. In seroprevalence studies conducted in the United States in 2020, adjusting for time-varying sensitivity increased cumulative incidence by up to 1.4-fold, with an adjustment of 1.08 for a national study. Our estimates contrast with a previously published 2-fold adjustment that did not account for assay design. This suggests that previous analyses overestimated cumulative incidence by applying seroreversion corrections that did not account for assay-specific effects, or underestimated cumulative incidence by not applying seroreversion corrections. These biases imply fatality rate underestimation and overestimation, respectively. Our model provides a framework for design-specific time-varying sensitivity corrections in seroprevalence surveys for other pathogens.

13.
medRxiv (Medicine) 2026-06-12

Metastatic Patterns and Treatment Characteristics of Triple-Negative Breast Cancer in Nigeria: A Retrospective Cohort Study

Background: Triple-negative breast cancer (TNBC) is an aggressive breast cancer subtype characterized by the absence of estrogen receptor, progesterone receptor, and human epidermal growth factor receptor 2 expression. It is associated with limited targeted treatment options, early relapse, and a high propensity for visceral metastasis. Data describing metastatic patterns and treatment characteristics of TNBC in Nigeria remain limited. Methods: This retrospective descriptive cohort study included 869 patients with TNBC managed at the Medserve-LUTH Cancer Center, Lagos University Teaching Hospital, Nigeria between June 2019 and June 2024. Demographic, clinicopathologic, metastatic, and treatment-related data were extracted from electronic medical records. Descriptive statistics were used to summarize patient characteristics, metastatic patterns, and treatment profiles. Associations between metastatic disease and selected clinicopathologic and treatment variables were explored using Pearsons chi-square test. Complete-case analysis was applied throughout. Results: The mean age at presentation was 52.09 {+/-} 12.26 years. Most patients were married (79.1%), postmenopausal (64.3%), and of Yoruba ethnicity (56.8%). Advanced disease predominated, with Stage III and Stage IV disease accounting for 42.9% and 35.6% of cases, respectively. Invasive ductal carcinoma was the most common histologic subtype (77.0%), while Grade II tumours constituted 51.3% of graded cases. Surgery was performed in 73.1% of patients, predominantly mastectomy (70.9% of surgical procedures). Chemotherapy was administered to 83.2% of patients, most commonly anthracycline-based regimens (41.8%), while radiotherapy was delivered to 63.5% of patients, with hypofractionated schedules of 42-43 Gy in 15-16 fractions accounting for 47.2% of radiotherapy courses. Metastatic disease was documented in 32.9% of evaluable patients. Lung metastasis was the most frequent site (62.5%), followed by bone (46.3%), regional lymph node invasion (38.5%), liver (23.0%), and brain (22.6%). Tumour grade and histologic subtype were not significantly associated with metastatic disease, whereas radiotherapy exposure demonstrated a significant association with metastatic status ({chi}{superscript 2} = 10.35, p = 0.001). Conclusion: TNBC in this Nigerian cohort was characterized by advanced-stage presentation, invasive ductal predominance, extensive use of multimodality treatment, and substantial visceral metastatic burden. Lung metastasis was the most common metastatic site. These findings provide contemporary real-world data on TNBC in Nigeria and highlight the continuing need for earlier diagnosis, timely referral, and sustained investment in comprehensive cancer care services.

14.
Nature (Science) 2026-06-17

Structure of the pre-initiation complex explains CMGE biogenesis

When cells enter S phase, bidirectional DNA replication is initiated through the kinase-regulated recruitment of three activators (Cdc45, GINS and Pol ε) to a duplex-DNA-loaded double hexamer of minichromosome maintenance (MCM) ATPases. Together, these proteins form two CMGE helicases that establish divergent replication forks as they become separated1. Here, to gain an understanding of CMGE biogenesis, we reconstituted the pre-initiation complex with purified yeast proteins. The cryo-electron-microscopy structure shows a set of firing factors caught in the act of assembling two symmetrical CMGEs. We show how stepwise complex formation reshapes MCM in preparation for DNA opening, and we explain how ATP promotes firing-factor ejection and CMGE maturation. We find that although Sld2 facilitates the recruitment of GINS to MCM, as expected, it also aids the efficient separation of the CMGE dimer, and is essential for the ejection of the lagging strand from MCM. These findings have direct implications for our understanding of the metazoan Sld2 orthologue, RECQL4, and point to a replication-fork establishment mechanism that is conserved across eukaryotes. Cryo-electron microscopy and biochemical reconstitution experiments in yeast provide insight into the assembly of the CMGE complex, a helicase that establishes bidirectional DNA replication in eukaryotic cells, and elucidate the role of the firing factor Sld2.

15.
arXiv (CS.AI) 2026-06-17

KANLib – An Modular, Extensible and Fast Kolmogorov-Arnold Network Implementation

arXiv:2606.17927v1 Announce Type: cross Abstract: Kolmogorov-Arnold Networks (KANs) have recently emerged as a promising alternative to traditional multilayer perceptrons by replacing linear weights with learnable univariate functions. Despite their theoretical advantages in interpretability and expressiveness, practical research of KANs remains difficult due to high computational costs and inconsistent feature support across existing frameworks. This paper introduces KANLib, a modular, extensible, and computationally efficient framework for developing and evaluating KAN architectures. KANLib unifies core concepts from existing implementations, including PyKAN, EfficientKAN, and FastKAN, within a consistent software architecture that emphasizes flexibility, feature parity, and high performance. The framework supports two basis function types, adaptive grid rescaling, grid extension, and fine-grained architectural customization while maintaining compatibility with standard PyTorch workflows. Experimental evaluation on the California Housing benchmark demonstrates that KANLib reproduces the predictive behavior of established reference KAN implementations while achieving competitive computational efficiency. Furthermore, the framework enables the exploration of architectural variations beyond standard KAN formulations with only minor impacts on predictive performance. Overall, KANLib provides a robust foundation for future research on scalable and extensible KAN architectures.

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

MedicalAgentsBench for Complex Medical Reasoning: Comparing Internalized Reasoning Models versus Externalized Agent-based Frameworks

Complex medical reasoning requires integrating heterogeneous clinical evidence across multiple inference steps. Large language models (LLMs) now approach this through two routes: internalized reasoning and externalized agent scaffolding (frameworks that decompose problems collaboratively amongst multiple LLMs). To determine whether these routes are exclusive or complementary, we introduce MedicalAgentsBench, a filtered benchmark of 862 complex clinical questions drawn from the union of eight medical datasets via difficulty-aware curation and contamination screening. Evaluating three internalized reasoning models (DeepSeek-R1, o1-mini, and o3-mini), seven base models, and nine externalized agent-based methods, we find that internalized and externalized approaches each independently improve performance, and that their benefits compound: the highest accuracy is achieved by layering agent workflows onto an internalized reasoning model (i.e., o3-mini + MDAgents with 35.1%). Pareto analysis shows this combination dominates the cost-performance frontier; moreover, lightweight optimization on inexpensive models offers an entry point for resource-constrained settings. Our benchmark is at https://github.com/gersteinlab/MedicalAgentsBench.

17.
arXiv (CS.CL) 2026-06-19

Generative Engine Optimization at Scale: Measuring Brand Visibility Across AI Search Engines

People increasingly get answers straight from AI search engines like ChatGPT, Claude, Perplexity, and Gemini rather than scrolling search results. Brands that once focused on search engine optimization (SEO) must now optimize for how these engines represent, cite, and recommend them – a shift variously called Generative Engine Optimization (GEO), Answer Engine Optimization (AEO), and AI Search Visibility. We treat AEO and AI Visibility as part of GEO, and study how to measure brand visibility across AI engines: what they value when they cite a brand, which sources they rely on, and what content large language models surface. The hard case is everyone outside the already-authoritative top brands – SMEs, D2C brands, creators, and early-stage startups. We analyze 100K+ prompt responses across 100+ brands tracked on Ranqo between March and May 2026. First visibility runs form a clear three-tier brand-stature ladder: global household names (e.g., Stripe, Nike) appear in 73% of relevant AI answers on their first run; established mid-market and regional brands (e.g., Olipop, Klaviyo) in 44%; niche and small brands in just 11% – about 30 percentage points per step. When engines cite sources, about 78% go to corporate websites; among non-corporate sources YouTube leads, ahead of Reddit, editorial media, and Wikipedia. The highest-leverage page is the ranked "best-of" listicle, the most-cited content format at about 21% of all citations. Sentiment is the unstable signal: whether a brand is framed positively or negatively flips about 6.7 times more often than whether it is mentioned at all. These findings provide a first large-scale baseline for measuring GEO: AI brand visibility can be measured, differs by platform, and varies strongly by brand maturity. We close by proposing seven v1.1 protocols to test whether specific recommendations can causally improve AI visibility.

18.
arXiv (CS.CL) 2026-06-12

MDForge: Agentic Molecular Dynamics Pipeline Design under Sparse Simulator Feedback

Molecular dynamics (MD) is the canonical in-silico method for atomistic molecular science, simulating molecular behavior from first-principle physics. Designing an MD pipeline for a new system requires substantial expert knowledge: running it on even one molecule is expensive, ruling out trial-and-error. We automate this expert pipeline-design process with an LLM agent. Unlike existing MD agents that orchestrate a predefined tool set, we treat pipeline design as open-ended code generation in which the agent's behavior is reshaped online by verbal reward. Specifically, we build MDForge, an LLM agent whose in-context update rule densifies the sparse reward via a multi-agent debate among physics experts. On three SAMPL host-guest binding free-energy benchmarks, MDForge automatically designs MD pipelines competitive with human experts. Deployed on a library of unseen candidate guests, its CB[7] pipeline discovers a novel binder that wet-lab competition NMR confirms is a high-affinity, picomolar CB[7] binder. Our data and code are available at https://github.com/Zehong-Wang/MDForge.

19.
arXiv (CS.LG) 2026-06-12

$\alpha$-fair heterogeneous agent reinforcement learning

arXiv:2606.13076v1 Announce Type: cross Abstract: Cooperation in multi-agent systems is typically optimized through utilitarian objectives that maximize overall efficiency but fail to account for reward distribution, often resulting in inequitable "leader-follower" dynamics. While fairness-based approaches encourage pro-social behaviors where every agent benefits from cooperation, many current algorithms - including those utilizing reward shaping - break the stationarity of Markov Games or lack rigorous theoretical guarantees. This creates a critical gap between fair objective methods and theoretically safe learning frameworks. We propose a novel framework that bridges $\alpha$-fairness with Heterogeneous-Agent Trust Region Learning (HATRL), ensuring monotonic improvement and convergence toward Nash Equilibria. Our approach leverages a fair advantage function that dynamically weights agent utilities based on their expected returns, allowing the global objective to transition from purely utilitarian efficiency to $\alpha$-fairness welfare based on the parameter $\alpha$. We introduce two practical algorithms, $\alpha$-fair HATRPO and $\alpha$-fair HAPPO, and demonstrate through experiments in sequential social dilemmas like CleanUp and CommonHarvest that they perform better than HATRL's algorithms from a utilitarian point of view while achieving socially higher outcomes.

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

Graph Regularized Non-negative Reduced Biquaternion Matrix Factorization for Color Image Recognition

Non-negative reduced biquaternion matrix factorization (NRBMF) uses the product of reduced biquaternion (RB) matrices to incorporate the non-negativity constraints of color image pixels into the factorization process. However, NRBMF mainly focuses on reconstruction accuracy and does not explicitly exploit the local geometric structure of image data, which may limit the discriminative ability of the obtained low-dimensional coefficient representations. To address this issue, we propose a graph regularized non-negative reduced biquaternion matrix factorization (GNRBMF) model for color image recognition. The proposed model incorporates a graph Laplacian regularizer into the reduced biquaternion coefficient matrix, encouraging nearby samples in the original space to have similar coefficient representations. Meanwhile, GNRBMF retains the non-negativity property of NRBMF in the reduced biquaternion algebra. To solve the optimization problem, a component-wise alternating projected gradient algorithm is derived, and its convergence properties are analyzed. Experimental results on three color image datasets show that the proposed GNRBMF model achieves competitive or superior recognition performance compared with several methods in most tested settings.

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

MolE-RAG: Molecular Structure-Enhanced Retrieval-Augmented Generation for Chemistry

arXiv:2606.05693v2 Announce Type: replace Abstract: Large language models (LLMs) have shown promise for molecular property prediction, but their ability to reason over chemical structures remains limited, as molecular representations such as SMILES differ substantially from the natural language on which LLMs are primarily trained. To bridge this semantic and chemical knowledge gap, we propose MolE-RAG, a training-free, molecule-centric retrieval-augmented generation framework for LLM-based molecular property prediction. MolE-RAG augments each prediction with three complementary sources of inference-time context: retrieved chemistry literature, molecule-specific information including compound synonyms, identifiers, functional group annotations, and physicochemical descriptors, and structurally similar molecules retrieved from the training set. We evaluate MolE-RAG across nine molecular property prediction tasks using proprietary, chemistry-specialized, and open-source LLMs. Across general-purpose LLMs, MolE-RAG improves ROC-AUC by up to 28 percentage points on classification tasks and reduces regression RMSE by up to 67% relative to a SMILES-only baseline. We further find that the utility of each context source varies across models and tasks, with different models benefiting most from textual retrieval, molecular context, or structural retrieval. These results suggest that molecule-centric retrieval can improve LLM-based molecular property prediction without model fine-tuning while providing a flexible framework for integrating heterogeneous chemical knowledge at inference time.

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

Orcheo: A Modular Full-Stack Platform for Conversational Search

arXiv:2602.14710v2 Announce Type: replace-cross Abstract: Conversational search (CS) requires a complex software engineering pipeline that integrates query reformulation, ranking, and response generation. CS researchers currently face two barriers: the lack of a unified framework for efficiently sharing contributions with the community, and the difficulty of deploying end-to-end prototypes needed for user evaluation. We introduce Orcheo, an open-source platform designed to bridge this gap. Orcheo offers three key advantages: (i) A modular architecture promotes component reuse through single-file node modules, facilitating sharing and reproducibility in CS research; (ii) Production-ready infrastructure bridges the prototype-to-system gap via dual execution modes, secure credential management, and execution telemetry, with built-in AI coding support that lowers the learning curve; (iii) Starter-kit assets include 45+ off-the-shelf components for query understanding, ranking, and response generation, enabling the rapid bootstrapping of complete CS pipelines. We describe the framework architecture and validate Orcheo's utility through case studies that highlight modularity and ease of use. Orcheo is released as open source under the MIT License at https://github.com/AI-Colleagues/orcheo.

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

Toward Accessible Psychotherapy Training Using AI-Driven Interactive Patient Avatars

Training psychotherapists in evidence-based interventions such as Acceptance and Commitment Therapy (ACT) requires repeated practice with meaningful feedback, yet opportunities for safe, standardized training are limited by ethical, logistical, and resource constraints. We introduce a system designed to support ACT-oriented psychotherapy training through spoken dialogue with an embodied virtual patient. The system uses large language models to simulate patient behavior conditioned on profiles derived from real therapy sessions and configurable clinical scenarios, while a separate automated evaluator provides turn-by-turn feedback on therapist responses based on established ACT fidelity criteria. Rather than aiming to replace supervision, the system is intended to support deliberate practice by enabling experimentation, reflection, and immediate feedback in low-risk settings. Expert evaluation with practicing psychologists confirmed high realism in patient behavior and demonstrated that immediate turn-by-turn ACT feedback increased therapists' awareness of intervention choices and enabled effective experimentation with alternative responses. Quantitative evaluation across 49 therapy transcripts identified GPT-4o-mini as the optimal feedback model, achieving the lowest mean absolute error (MAE = 6.12) in replicating human supervisor ACT fidelity ratings with statistically significant agreement. This work demonstrates the potential of fidelity-aware simulated patients as a scalable complement to psychotherapy training.

24.
arXiv (CS.AI) 2026-06-15

LLM-Powered AI Agent Systems and Their Applications in Industry

arXiv:2505.16120v3 Announce Type: replace Abstract: The emergence of Large Language Models (LLMs) has reshaped agent systems. Unlike traditional rule-based agents with limited task scope, LLM-powered agents offer greater flexibility, cross-domain reasoning, and natural language interaction. Moreover, with the integration of multi-modal LLMs, current agent systems are highly capable of processing diverse data modalities, including text, images, audio, and structured tabular data, enabling richer and more adaptive real-world behavior. This paper comprehensively examines the evolution of agent systems from the pre-LLM era to current LLM-powered architectures. We categorize agent systems into software-based, physical, and adaptive hybrid systems, highlighting applications across customer service, software development, manufacturing automation, personalized education, financial trading, and healthcare. We further discuss the primary challenges posed by LLM-powered agents, including high inference latency, output uncertainty, lack of evaluation metrics, and security vulnerabilities, and propose potential solutions to mitigate these concerns.

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

On the Role of Computation in Reinforcement Learning

arXiv:2602.05999v3 Announce Type: replace Abstract: How does the amount of compute available to a reinforcement learning (RL) policy affect its learning? Can policies using a fixed amount of parameters, still benefit from additional compute? The standard RL framework does not provide a language to answer these questions formally. Empirically, deep RL policies are often parameterized as neural networks with static architectures, conflating the amount of compute and the number of parameters. In this paper, we formalize compute bounded policies and prove that policies which use more compute can solve problems and generalize to longer-horizon tasks that are outside the scope of policies with less compute. Building on prior work in algorithmic learning and model-free planning, we propose a minimal architecture that can use a variable amount of compute. Our experiments complement our theory. On a set 31 different tasks spanning online and offline RL, we show that $(1)$ this architecture achieves stronger performance simply by using more compute, and $(2)$ stronger generalization on longer-horizon test tasks compared to standard feedforward networks or deep residual network using up to 5 times more parameters.