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01.
arXiv (CS.AI) 2026-06-24

Themis: An explainable AI-enabled framework for Reinforcement Learning with Human Feedback

arXiv:2606.24622v1 Announce Type: new Abstract: Training safe Reinforcement Learning (RL) systems is inherently challenging, with no guarantee of avoiding unwanted behaviors. The most effective defenses against this are (i) transparency through explainability and (ii) alignment via human feedback. While both show promising results, no publicly available framework currently combines them. To address this, we introduce Themis, an XAI-enabled testing and evaluation framework for Reinforcement Learning from Human Feedback. Themis supports over 200 widely used environments and is easily configurable for experiments in RL, transparency, and alignment. Our results show that Themis can train reward models that match or outperform the environment's true reward signal using human preferences. We also provide a cloud-based platform for collecting human feedback and managing experiments. It is user-friendly, auto-scalable, and supports large participant groups across multiple experiments without extra development overhead. Tests show Themis can support one thousand users in back-to-back experiments on a modest commercial machine.

02.
arXiv (CS.LG) 2026-06-12

Exposure Bias as Epistemic Underidentification in Recursive Forecasting

arXiv:2606.12990v1 Announce Type: new Abstract: Recursive multi-step forecasting is usually framed as distribution shift: models are trained on observed histories but deployed on their own predictions. We show this framing is incomplete by proving that, under partial observability or state truncation, recursive rollout is also an epistemic underidentification problem. Even with deterministic latent dynamics, one-step Bayes supervision identifies behavior only on observed contexts and need not identify the deployed recursive predictor once rollout queries self-generated induced states whose correct local targets are not determined by numeric state alone. We formalize this with induced states $Z$ and provenance variables $P$, and derive a decomposition of induced-state error into teacher-forcing/rollout mismatch, representation–class approximation, and provenance information gaps. Empirically, we show that rollout enters a distinct induced-state regime, that fixed induced states define a distinct local corrective task, and that closed-loop gains arise not only from local adaptation but also from changing the induced states visited during rollout. Using a simple binary provenance encoding, provenance-aware correction can further improve performance, though gains are conditional rather than uniform. These results recast exposure bias as reasoning under self-induced epistemic uncertainty.

03.
arXiv (CS.CV) 2026-06-24

From Open Waters to Enclosed Cabins: ProteusVPR for Cross-Scene Visual Place Recognition in Maritime Perception and Cabin Inspection

Autonomous robotic inspection in maritime environments presents unique challenges for Visual Place Recognition (VPR) due to cross-scene perceptual shifts. Robots navigating ship-borne environments must transition between visually distinct domains: open decks with sparse textures and severe illumination changes, and enclosed cabins with repetitive structures and high visual ambiguity. Existing VPR methods, designed primarily for urban or indoor scenes, fail to generalize reliably across these starkly different scenarios. To address this, we propose ProteusVPR, a two-stage retrieval-refinement framework. The first stage employs any standard VPR model for initial image retrieval. The second stage introduces a geometric-visual estimation network that fuses the retrieved image with two temporally preceding frames, incorporating geometric descriptors, a local affine coordinate system, and camera azimuth encoding to achieve precise localization. To support this task, we introduce the XHZ dataset, an 8K-panoramic ship-borne dataset collected from an operational vessel, featuring multi-floor cabin structures, deck transition zones, and strict query-database separation for rigorous evaluation. Extensive experiments on the XHZ dataset demonstrate that ProteusVPR consistently improves the localization accuracy across multiple VPR backbones, reducing mean localization error by over 60\% on average and that ProteusVPR offers an effective and robust solution for precise visual localization in challenging, cross-scene maritime environments.

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

FrameOracle: Learning What to See and How Much to See in Videos

Vision-language models (VLMs) advance video understanding but operate under tight computational budgets, making performance dependent on selecting a small, high-quality subset of frames. Existing frame sampling strategies, such as uniform or fixed-budget selection, fail to adapt to variations in content density or task complexity. To address this, we present FrameOracle, a lightweight, plug-and-play module that predicts both (1) which frames are most relevant to a given query and (2) how many frames are needed. FrameOracle is trained via a curriculum that progresses from weak proxy signals, such as cross-modal similarity, to stronger supervision with FrameOracle-41K, the first large-scale VideoQA dataset with validated keyframe annotations specifying minimal sufficient frames per question. Extensive experiments across five VLMs and six benchmarks show that FrameOracle reduces 16-frame inputs to an average of 10.4 frames without accuracy loss. When starting from 64-frame candidates, it reduces inputs to 13.9 frames on average while improving accuracy by 1.5%, achieving state-of-the-art efficiency-accuracy trade-offs for scalable video understanding.

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

AGDN: Learning to Solve Traveling Salesman Problem with Anisotropic Graph Diffusion Network

arXiv:2606.19185v1 Announce Type: new Abstract: The Traveling Salesman Problem (TSP) is a cornerstone of combinatorial optimization and arises in many practical scenarios. Although graph-based learning approaches have been explored for TSP, the question of how to exploit graph structure more effectively remains open. We present the Anisotropic Graph Diffusion Network (AGDN), a new Graph Neural Network framework designed to solve TSP. Our method tackles two central difficulties: (1) the lack of informative topological prior in fully connected TSP graphs, and (2) losing connected nodes in the optimal solution after the commonly used graph sparsification techniques. To overcome these issues, we construct a MixScore transition matrix that merges node similarity with pairwise distance, and we develop an anisotropic graph diffusion strategy that supports efficient information exchange across multiple hops. Comprehensive experiments spanning diverse instance sizes and node distributions show that AGDN consistently outperforms existing methods while keeping computation time competitive. Furthermore, AGDN generalizes well to problem sizes and distributions beyond those seen during training. The implementation is publicly available at: https://github.com/LabRAI/AGDN.

07.
arXiv (math.PR) 2026-06-11

Exact Fourier dimensions of dyadic Mandelbrot cascades on curves of nonvanishing curvature under minimal integrability

arXiv:2606.11758v1 Announce Type: new Abstract: We prove an exact Fourier-dimension formula for scalar dyadic Mandelbrot cascades pushed forward to fixed C^2 Jordan curves with nonvanishing curvature. Let W be in the minimal Kahane-Peyriere regime, let the scalar dyadic cascade live on T = R/Z, and let gamma map T to R^2 be a fixed C^2 Jordan curve with nonvanishing curvature, parametrized at constant speed. For the push-forward measure mu_gamma, we prove that, almost surely on non-extinction, its Fourier dimension is A_loc(W), the usual local exponent obtained by optimizing over q>1 from the moment expression involving E[W^q]. The upper bound follows from the scalar circle local-dimension theorem, bi-Lipschitz transfer to the fixed curve, and a deterministic curved-support obstruction for Fourier dimension. The lower bound follows from a fixed-curve finite-r annular theorem, which gives summable annular Fourier decay under a single finite moment witness. The main analytic input is a deterministic phase-geometry package for fixed nondegenerate C^2 curves: stationary tubes, derivative bands, and phase-bin coefficient estimates replacing the explicit trigonometric structure available on the unit circle.

08.
bioRxiv (Bioinfo) 2026-06-11

DeePEn - A Depth sensitive benchmark for Protein Engineering

Recent progress in modeling techniques and high-throughput screening has significantly enhanced the accessibility of protein engineering. Nevertheless, further progress gets hindered by the lack of robust benchmarks that capture the practical challenges for real-world protein engineering. Here, we introduced DeePEn, a Depth-sensitive benchmark for Protein Engineering that quantifies a models generalization capabilities when predicting protein fitness at increasing mutational distance from the wildtype or training data. We defined distance as the number of simultaneous point mutations, i.e., single amino acid variants (SAVs), moving from wild-type to mutant (edit distance in computer science jargon). Specifically selecting four deep mutational scanning (DMS) datasets with sufficient multi-mutation data points from ProteinGym, we assessed recent predictive models, including general and biophysics-informed protein Language Models (pLMs), and a non-transformer neural network. Our results highlight how the performance of all models deteriorates with increasing mutational distance and that no single metric sufficiently captures the diverse requirements of protein engineering. To overcome these shortcomings, DeePEn provides a readily available resource for multi-metric benchmarking that focuses on the prediction of distant variants.

09.
arXiv (CS.CL) 2026-06-16

Agentic Reinforcement Learning for Search Misaligns Instruction-Tuning

Agentic reinforcement learning (RL) trains large language models to use tools, but its impact on alignment is poorly understood. We study how agentic RL for search affects the alignment of instruction-tuned (IT) models. We find that RL-trained models inherit refusal reasoning by deflecting harmful requests into benign search queries, but this breaks down under a simple diagnostic trigger that elicits a search call before refusal can occur. Under this condition, RL models produce multi-step unsafe search actions and reasoning, reducing search query safety by up to 68.6% in Qwen and Llama models relative to their IT counterparts. The effect generalises across model families, scales, and RL algorithms. To understand why, we identify linear directions in the residual stream that control search query safety, and show that RL training progressively shifts search behaviour toward the harmful end of this direction. We thus propose representation-guided RL training, which adds a reward penalty based on projection toward the harmful search direction. Training on benign data alone, it restores IT-level alignment without reducing task accuracy and requires no additional training data. Together, our work provides the first framework for diagnosing, mechanistically analysing, and mitigating alignment degradation in agentic RL for search.

10.
arXiv (CS.LG) 2026-06-11

Probabilistic Salary Prediction with Graph Attention Networks and a Mixture Density Network

arXiv:2606.11663v1 Announce Type: cross Abstract: Accurate salary prediction is critical for bridging the information gap between employers and job seekers in modern labor markets. Existing approaches predominantly yield a single point estimate and treat job attributes such as location, occupation, and industry as independent categorical features, ignoring both the inherent uncertainty and multi-modality of real-world compensation data and the rich hierarchical and semantic-similarity relationships that govern pay norms. In this paper we propose GAT-MDN, a unified framework that addresses both limitations simultaneously. For each of the three attribute domains we construct a domain-specific graph whose edges encode (i) hierarchical parent-child containment and (ii) weighted similarity links derived from a pre-trained Sentence-Transformer. Parallel Graph Attention Networks (GATs) with edge-feature-aware attention learn rich, context-sensitive node representations from these multi-relational graphs. A priority-based hierarchical selection module then assembles a composite feature vector that gracefully handles missing or coarse attributes, and a Mixture Density Network (MDN) head maps this vector to the parameters of a Gaussian Mixture Model (GMM), yielding a full conditional salary distribution. Extensive experiments on a real-world Dutch job-posting dataset of over 1 million records demonstrate that GAT-MDN significantly outperforms a non-graph MLP-MDN baseline in both Negative Log-Likelihood (NLL) and Mean Squared Error (MSE).

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

Unsupervised Causal Abstractions Discovery

arXiv:2606.19594v1 Announce Type: new Abstract: Causal abstractions formalize when a high-level structural causal model (SCM) captures the interventional behavior of a lower-level SCM. Existing applications of this notion largely follow a hypothesis-testing paradigm: an expert proposes a candidate high-level model and then evaluates if the low-level system implements it. We study the complementary problem of learning a high-level model directly from low-level measurements. Our contributions leverage hypotheses from low-rank causal discovery, and can be summarized as follows: (1) we show that observations generated by a low-rank graph induce latents that form a causal abstraction, (2) we provide identifiability results about these latents, and (3) we propose a practical objective to learn this high-level SCM.

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

LongWebBench: Evaluating Structural and Functional Webpage Generation in Long-Horizon Settings

arXiv:2606.17727v1 Announce Type: new Abstract: Recent vision-language models (VLMs) have shown promising progress in generating webpages from visual inputs, yet existing evaluations mainly focus on short, single-screen, and largely static webpages. We introduce LongWebBench, a benchmark for evaluating long-horizon webpage generation from both structural and functional perspectives. LongWebBench contains 490 real-world long webpages for structural fidelity evaluation and 507 goal-oriented interaction tasks over 129 webpages for functional evaluation. It employs two complementary protocols: a multi-dimensional VLM-based metric for assessing long-range structural coherence, and a DOM-augmented agent-based pipeline for end-to-end functional verification. We further examine the automatic evaluation protocols through human agreement analysis. Experiments with state-of-the-art open-source and proprietary VLMs under single-image and multi-image settings reveal that structural fidelity degrades as webpage length increases, while visually plausible generations often fail to support executable multi-step interactions. These results highlight the need to evaluate long webpage generation beyond visual similarity, with executable interaction as a core criterion. Our code and data are available at https://github.com/zheny2751-dotcom/LongWebBench.

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

ProvenanceGuard: Source-Aware Factuality Verification for MCP-Based LLM Agents

Tool-using LLM agents increasingly use the Model Context Protocol (MCP) to answer from heterogeneous evidence sources, including search, APIs, databases, clinical records, and formulary tools. Standard factuality metrics usually test whether an answer is supported by pooled evidence, missing a provenance-sensitive failure mode: a claim may be supported somewhere while being attributed to the wrong source. We call this cross-source conflation. We introduce ProvenanceGuard, a source-aware verifier for MCP-grounded answers. It consumes captured MCP traces with stable tool IDs, source IDs, and raw outputs; decomposes answers into atomic claims; routes claims to source-specific evidence; checks support with NLI and a token-alignment proxy; compares stated attribution with the routed source; and returns per-claim verdicts plus an answer-level allow/block decision. Blocked answers can be repaired with retrieval-augmented answer revision and re-verified. We evaluate on 281 medical-domain MCP-agent traces. A 266-trace adjudicated subset yields 2,325 LLM-assisted claim labels split by trace; 361 held-out labels are human-verified. On the 40-trace held-out split, ProvenanceGuard achieves block F1 0.802 and source accuracy 0.858 over 260 source-eligible claims, outperforming source-blind baselines that do not emit claim-to-source IDs. On a harder multi-source benchmark it reaches block F1 0.846, while source-plus-relation accuracy drops to 0.229, showing that exact source ownership remains difficult with semantically close sources. Repair-and-reverify resolves all blocked answers in the full trace set, often via conservative fallback. In 50 controlled clinical conflation probes, ProvenanceGuard detects all injected attribution swaps with no retained wrong attribution. These results show that source attribution is an independent axis for factuality verification in MCP-based agents.

14.
arXiv (CS.LG) 2026-06-16

{\alpha}-Fair Insurance Pricing: A Fairness Continuum

arXiv:2606.14898v1 Announce Type: new Abstract: Fairness in insurance pricing remains a long-standing and deeply debated puzzle. On one hand, insurers, driven by profitability considerations, set premiums that differentiate across individual risks to achieve actuarial fairness. On the other hand, insurance serves a critical societal function by pooling risks across a population, motivating cross-subsidization among groups to promote solidarity fairness. The tension between these two competing notions of fairness makes insurance pricing inherently complex, particularly in modern settings where granular data allow for increasingly fine risk differentiation and regulators face growing pressure to protect vulnerable groups. To address this challenge, we propose an $\alpha$-Fair Individual Solvent Premium ($\alpha$-FISP) framework for insurance pricing that explicitly captures the trade-off between actuarial and solidarity fairness while guaranteeing solvency, a fundamental requirement in insurance operations. We formulate the pricing problem as a constrained optimization task, where actuarially fair premiums are adjusted subject to budget constraints on cross-subsidization within each risk class. This formulation naturally yields a family of solutions parameterized by $\alpha$, tracing a continuum between purely actuarial and purely solidarity-based pricing and enabling decision-makers to select an operating point along this fairness spectrum. We derive theoretical guarantees for the proposed framework. Numerical experiments show that $\alpha$-FISP is computationally tractable and aligns well with the U.S. regulatory regimes featuring heterogeneous state-level fairness requirements.

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

Diffuse AI Control on Fuzzy Tasks

arXiv:2606.08892v2 Announce Type: replace Abstract: AI models deployed in critical domains, such as AI safety research, may subtly sabotage our efforts due to misalignment. Diffuse AI Control is a subfield of AI safety concerned with mitigating risks from AI sabotage distributed over long deployment horizons (diffuse threats). These risks are particularly pernicious on fuzzy tasks, i.e. tasks which are hard to grade or require intuition. To understand diffuse threats on fuzzy tasks, we introduce a framework that considers AI control as an adversarial game between a blue team and a red team. The blue team uses a weak trusted model to construct a weak score against which they would train a strong, potentially subversive model to remove the subversion propensity if it were present. The red team then tries to find model behaviors that are rated highly by the weak score, and thus might not be trained out, but actually correspond to poor performance. We test our framework on the task of writing experimental proposals for research questions from recent ML papers. We use a language model with access to the original paper as a proxy "ground-truth" scorer. Our red team discovers subversive behaviors using multi-objective evolutionary prompt optimization. We show that Opus~4.6 can write proposals that are worse according to the ground truth proxy than those of GPT-OSS-20B, while the weak scorer rates them as highly as the best proposals from Opus 4.6. We then propose an adversarial optimization algorithm for the blue team that discovers more robust prompts for the weak model. This algorithm produces a blue team prompt that our red team optimization fails to exploit.

16.
medRxiv (Medicine) 2026-06-17

Determinants of non-utilization of insecticide-treated nets among children under five in Rwanda: analyses of the 2024 Rwanda malaria indicator survey

Background Insecticide-treated nets (ITNs) are effective for preventing malaria among children under five years, who bear a disproportionate burden of malaria. This study assessed the prevalence and determinants of ITN non-utilization among children under five in Rwanda using data from the 2024 Rwanda Malaria Indicator Survey (RMIS).Methodology This cross-sectional study utilized nationally representative data from the 2024 RMIS. Analyses were restricted to children under five residing in households that owned at least one ITN. The outcome was non-utilization of ITN, defined as not sleeping under an ITN the night preceding the survey. Survey-weighted descriptive statistics were used to estimate the prevalence of ITN non-utilization. Factors associated with non-utilization were identified using a survey-weighted Poisson regression model. Adjusted prevalence ratios (aPRs), 95% confidence intervals and p-values were reported.Results A total of 1,979 children were included in the study. The weighted prevalence of ITN non-utilization among children under five years was 20.11% (95% CI: 17.81 - 22.63). After adjusting for other factors, children aged 2 - 3 years were associated with an 83% higher prevalence of ITN non-utilization compared with those aged [&le;]1 year (aPR = 1.83, 95% CI: 1.423 - 2.352, p < 0.001). Compared with households that owned only one ITN, children in households with three or more ITNs were associated with a 76% lower prevalence of ITN non-utilization (aPR = 0.24, 95% CI: 0.171 - 0.332, p < 0.001). Children living in households with 5 - 7 members were associated with an 87% higher prevalence of ITN non-utilization compared with those in households with 1 - 4 members (aPR = 1.87, 95% CI: 1.476 - 2.358, p < 0.001).Conclusion The findings suggest that ITN utilization among children is influenced not only by household access to nets but also by household composition and dynamics that shape the allocation and use of available preventive resources.

17.
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.

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

Predictive Analytics in E-Commerce for CustomerBehavior Forecasting using hybrid Ret-DNN withXGBoost Model

arXiv:2606.17931v1 Announce Type: new Abstract: In recent years, electronic (E) commerce services have rapidly increased in the daily lives of people, which helpsthem to purchase products online. However, retail platforms have struggled to understand customer behavior and make it difficult to predict their future purchases. To overcome these challenges, this study proposes a hybrid Retail Deep NeuralNetwork (Ret-DNN) with an Extreme Gradient Boosting(XGBoost) model for capturing temporal features and tabular dynamics of retail data. First, data were sourced from a UnitedKingdom (UK)-based online retailer that contains transactions with almost 500,000 records. Then, the collected data were pre-processed using a series of techniques, such as data cleaning, outlier handling, temporal feature extraction, feature encoding, and z-score normalization, to ensure that the data were ready for model training and testing. Subsequently, the preprocessed data were fed into the Ret-DNN model, which acts as a feature extractor to understand the complete context of customer transactions. Further, the extracted data were fed as input into the XGBoost model, which predicted the final output as the purchase probability of customers. Finally, the proposed Ret-DNN XGBoost model achieved better results by attaining aMean Absolute Error (MAE) 0.2193 when compared to the existing Ret-DNN model. Keywords: Customer behavior forecasting, extreme gradientboosting, electronic commerce, predictive analytic, retail deepneural networks.

19.
arXiv (quant-ph) 2026-06-17

Active Quantum Reservoir Engineering: Using a Qubit to Manipulate its Environment

arXiv:2505.16898v4 Announce Type: replace Abstract: Quantum reservoir engineering leverages dissipative processes to achieve desired behavior, with applications ranging from entanglement generation to quantum error correction. Therein, a structured environment acts as an entropy sink for the system and no time-dependent control over the system is required. We develop a theoretical framework for active reservoir engineering, where time-dependent control over a quantum system is used to manipulate its environment. In this case, the system may act as an entropy sink for the environment. Our framwork captures the dynamical interplay between system and environment, and provides an intuitive picture of how finite-size effects and system-environment correlations allow for manipulating the environment by repeated initialization of the quantum system. We illustrate our results with two examples: a superconducting qubit coupled to an environment of two-level systems and a semiconducting quantum dot coupled to nuclear spins. In both scenarios, we find qualitative agreement with previous experimental results, illustrating how active control can unlock new functionalities in open quantum systems.

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

Neural network surrogates with uncertainty quantification for inverse problems in partial differential equations

arXiv:2606.20417v1 Announce Type: new Abstract: Inverse problems for differential equations arise throughout science and engineering, where one seeks to infer unknown model parameters from noisy or incomplete observations. Traditional numerical methods for these problems are often computationally expensive, particularly in Bayesian settings where evaluating the likelihood becomes costly for complex forward models and high-dimensional parameter spaces. To address this challenge, we introduce DeepGaLA, a neural-network surrogate for differential equation solvers that provides uncertainty-aware predictions, reducing overconfident inference when training data are limited. To evaluate the fidelity of the surrogate-induced posterior approximations in practice, we show that a short run of delayed-acceptance Markov chain Monte Carlo can serve as an effective diagnostic. Across a range of numerical experiments, DeepGaLA delivers forward-model approximations with accuracy comparable to established Gaussian-process surrogates, while better maintaining efficiency as parameter dimension grows. Moreover, it can incorporate differential-equation constraints, including in nonlinear settings. Overall, these results indicate that uncertainty-quantified neural surrogates can enable scalable and reliable Bayesian inference for inverse problems in complex systems.

21.
arXiv (CS.LG) 2026-06-18

On the Stability of Nonlinear Dynamics in GD and SGD: Beyond Quadratic Potentials

arXiv:2602.14789v2 Announce Type: replace Abstract: The dynamical stability of the iterates during training plays a key role in determining the minima obtained by optimization algorithms. For example, stable solutions of gradient descent (GD) correspond to flat minima, which have been associated with favorable features. While prior work often relies on linearization to determine stability, it remains unclear whether linearized dynamics faithfully capture the full nonlinear behavior. Recent work has shown that GD may stably oscillate near a linearly unstable minimum and still converge once the step size decays, indicating that linear analysis can be misleading. In this work, we explicitly study the effect of nonlinear terms. Specifically, we derive an exact criterion for stable oscillations of GD near minima in the multivariate setting. Our condition depends on high-order derivatives, generalizing existing results. Extending the analysis to stochastic gradient descent (SGD), we show that nonlinear dynamics can diverge in expectation even if a single batch is unstable. This implies that stability can be dictated by a single batch that oscillates unstably, rather than an average effect, as linear analysis suggests. Finally, we prove that if all batches are linearly stable, the nonlinear dynamics of SGD are stable in expectation.

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

Shachi: A Modular, Controllable Framework for LLM-Based Agent-Based Modeling of Emergent Collective Behavior

arXiv:2509.21862v3 Announce Type: replace Abstract: How collective behaviors emerge from the interactions of individual LLM-driven agents is a central question in artificial life, yet controlled study of these emergent dynamics has been hindered by the lack of a principled simulation framework for systematic experimentation. To address this, we introduce Shachi, a principled methodology and modular framework that decomposes an agent's cognition into core components: Configuration for intrinsic identity, Memory for contextual continuity, and Tools for extended capabilities, all orchestrated by an LLM reasoning engine. This decomposition treats each cognitive component as an independently controllable variable, enabling perturbation studies that trace how micro-level cognitive traits propagate into population-level dynamics. We investigate behavioral patterns across a 10-task benchmark spanning three levels of collective complexity. Shachi enables memory transfer across environment transitions, producing history-dependent behavioral shifts, and allows agents to simultaneously inhabit multiple environments, revealing cross-environment interference invisible in single-environment studies. Furthermore, in a real-world U.S. tariff shock case study, locally interacting agents with individually controlled cognitive components produce macro-level market dynamics directionally consistent with observed real-world outcomes. Our work provides a rigorous, open-source simulation framework for LLM-based ABM, aimed at fostering cumulative scientific inquiry into the emergent collective behaviors of interacting artificial agents.

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

T2MM: An LLM Supported Architecture For Inquiry-Based Modeling

Model Construction is a foundational practice in science learning that relies on visualization and interactivity. Large Language Models, increasingly augmented with multimodal capabilities, have been integrated in education contexts to support learning. However, these tools lack visual interactivity that is required by some learning contexts. We introduce Text to Multimodal Model (T2MM), a robust, dynamic LLM supported architecture that assists in model construction within the open inquiry ecology-based modeling software Virtual Experimental Research Assistant (VERA). T2MM accounts for the current context of the learner's model and creates interactive models, rather than static images, enabling the model to remain responsive to manual adjustment. To measure technical feasibility, we evaluate T2MM through a custom procedurally generated dataset of natural language learner modeling requests and target models within the VERA system. T2MM outperforms a baseline model generation architecture implemented through LLM-supported full code generation, common in the literature, across all measured success metrics. Our contribution not only outlines LLM integration into a inquiry-based learning modeling tool, but also describes a possible architecture through which more interactive multimodal LLM tools can be created.

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

JEDEL: Zero-Shot DNA-Encoded Library Design for Early-Stage Drug Discovery

arXiv:2606.23745v1 Announce Type: cross Abstract: We present JEDEL, a framework for generating synthesis-ready DNA-encoded libraries (DELs) directly from three-dimensional pharmacophore representations of active ligands. JEDEL is the first model to map pharmacophore interaction patterns to actionable, scalable synthesis instructions, enabling the design of targeted libraries comprising potentially millions of molecules. Unlike existing generative approaches that produce virtual compounds requiring downstream synthesis planning, JEDEL operates within the space of purchasable building blocks and validated reactions, ensuring that every output is experimentally realizable by construction. JEDEL learns a predictive alignment between pharmacophore geometry and molecular structure and decodes this into combinatorial synthesis routes at scale. Across 18 protein targets, it generates focused libraries that outperform random and diversity-based baselines in predicted binding affinity, pharmacophore recovery, and sample efficiency, without target-specific retraining. JEDEL enables a shift from virtual molecule generation to experimentally deployable library design.

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

Temporal Validation Changes the Apparent Public-Health Utility of Under-Five Mortality Prediction in Bangladesh: A Four-Round DHS Machine-Learning Study

arXiv:2602.03957v2 Announce Type: replace Abstract: Background: Under-five mortality in Bangladesh remains uneven despite national progress. DHS-based prediction models may guide targeted follow-up, but only if validation reflects future use. We examined how validation design changes apparent prediction performance. Methods: Four BDHS rounds (2011-2022; 33,962 children; 1,290 deaths) were analysed with a 26-feature pipeline and three model classes under four validation regimes, including cross-survey temporal validation (train 2011+2014, calibrate 2017, test 2022). A 32-unit ELU multilayer perceptron was selected via genetic-algorithm neural architecture search. AUROC used 2,000 bootstrap resamples; screening utility used sensitivity, PPV, and number needed to screen (NNS) at fixed capacity. Results: Validation regime altered public-health interpretation more than model class. NAS MLP AUROC ranged from 0.669 (2022-only random) to 0.775 (pooled random), with temporal AUROC 0.730. At the top-10% temporal threshold, NAS identified 152/355 deaths in 2022 (sensitivity 42.8%, PPV 13.2%, NNS 7.6). NNS across designs ranged from 5.6 to 11.0. Conclusions: Validation-regime choice changed screening workload and apparent policy value more than architecture. Temporal validation supports defensible estimates of follow-up and referral demand; DHS child-mortality studies should report sensitivity, PPV, and NNS before programmatic use.