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01.
arXiv (CS.LG) 2026-06-17

Data augmented bootstrap: Unifying confidence interval construction by approximate invariance

arXiv:2606.09049v2 Announce Type: replace-cross Abstract: We propose the data augmented bootstrap (DAB), a framework for constructing confidence intervals from approximately invariant transformations of the data. As special cases, DAB recovers popular methods that rely on exact group symmetries, such as conformal prediction, wild bootstrap for Maximum Mean Discrepancy U-statistics and the recently proposed SymmPI. Meanwhile, DAB also recovers the classical bootstrap method, which exploits the dataset's approximate invariance under uniform sampling of data indices as the dataset size grows. For all DAB methods, we establish theoretical coverage results that interpolate between finite-sample and asymptotic guarantees according to the strength of the invariance, and without assuming a group structure. The approximate invariance is measured in the Kolmogorov distance and, for statistics that satisfy Gaussian universality, reduces to conditional mean and variance matching. This allows us to incorporate data augmentation (DA), a widely used machine learning heuristic based on approximate invariances, into known statistical methods. We empirically test the performance of incorporating DA into bootstrap, wild bootstrap and conformal prediction for simulated settings as well as for image, language and scientific data.

02.
arXiv (CS.AI) 2026-06-19

Physical Atari: A Robust and Accessible Platform for Real-time Reinforcement Learning on Robots

arXiv:2606.19357v1 Announce Type: cross Abstract: We built a robot called the Robotroller that actuates an Atari CX40+ controller and a device called the Atari Devbox that renders the game frame and the reward signal from the Arcade Learning Environment on a screen. The Robotroller and the Atari Devbox, together with an off-the-shelf camera and a desktop computer, constitute a system that can be used to study reinforcement learning algorithms in the physical world. We call the full system Physical Atari. In this paper, we detail the key decisions that make Physical Atari a robust and accessible platform. To make the system robust, we designed the Robotroller so that all movement is done through bearings, which reduces wear. Additionally, we wrote software that monitors the state of the servos at a high frequency and intervenes to limit stress. To make the system accessible, we used affordable off-the-shelf components and parts that can be manufactured using consumer 3D printers. Physical Atari can be built for under $1,000 and has been used for weeks of non-stop reinforcement learning experiments without any mechanical failures. We used it to validate that reinforcement learning algorithms can learn directly on robots and show that even small distribution shifts between learning and deployment can significantly degrade the performance of policies. Our results underscore the importance of on-device adaptation for strong performance on robots.

03.
arXiv (CS.AI) 2026-06-17

Gaussian DP for Reporting Differential Privacy Guarantees in Machine Learning

arXiv:2503.10945v3 Announce Type: replace-cross Abstract: Current practices for reporting differential privacy (DP) guarantees for machine learning (ML) algorithms such as DP-SGD provide an incomplete and potentially misleading picture. For instance, if only a single $(\varepsilon, \delta)$ is known about a mechanism, standard analyses show that there could exist highly accurate inference attacks against training data records, when, upon a more careful analysis, such accurate attacks do not exist for most practical mechanisms. In this position paper, we argue that using _non-asymptotic_ Gaussian Differential Privacy (GDP) as the primary means of communicating DP guarantees in ML avoids these potential downsides. Using two recent developments in the DP literature: (i) open-source numerical accountants capable of computing the privacy profile and $f$-DP curves of DP-SGD to arbitrary accuracy, and (ii) a decision-theoretic metric over DP representations, we show how to provide non-asymptotic bounds on GDP using numerical accountants, and show that GDP can capture the entire privacy profile of DP-SGD and related algorithms with virtually no error, as quantified by the metric. To support our claims, we investigate the privacy profiles of state-of-the-art DP large-scale image classification, and the TopDown algorithm for the U.S. Decennial Census, observing that GDP fits their profiles remarkably well in all cases. We conclude with a discussion on the strengths and weaknesses of this approach, and discuss which other privacy mechanisms could benefit from GDP.

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

ChiKhaPo: A Large-Scale Multilingual Benchmark for Evaluating Lexical Comprehension and Generation in Large Language Models

Existing benchmarks for large language models (LLMs) are largely restricted to high- or mid-resource languages, and often evaluate performance on higher-order tasks in reasoning and generation. However, plenty of evidence points to the fact that LLMs lack basic linguistic competence in the vast majority of the world's 3800+ written languages. We introduce ChiKhaPo, consisting of 8 subtasks of varying difficulty designed to evaluate the lexical comprehension and generation abilities of generative models. ChiKhaPo draws on existing lexicons, monolingual data, and bitext, and provides coverage for 2700+ languages for 2 subtasks, surpassing any existing benchmark in terms of language coverage. We further show that 6 SOTA models struggle on our benchmark, and discuss the factors contributing to performance scores, including language family, language resourcedness, task, and comprehension versus generation directions. With ChiKhaPo, we hope to enable and encourage the massively multilingual benchmarking of LLMs.

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

What Uncertainties Do We Need for Dynamical Systems?

arXiv:2606.11988v1 Announce Type: new Abstract: The distinction between aleatoric and epistemic uncertainty has received considerable attention in machine learning research, mainly in the context of supervised learning but also in other settings such as generative modeling. In this paper, we offer a machine learning perspective on uncertainty modeling for dynamical systems, which has been studied much less so far. In particular, we ask: what uncertainties do we need for dynamical systems? We discuss sources of uncertainty, clarify their nature (aleatoric or epistemic), and consider how the objectives of representing and quantifying uncertainty vary across different tasks.

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

OmniOPD: Logit-Free On-Policy Distillation via Speculative Verification

On-Policy Distillation (OPD) trains a student model on its own generative trajectories under dense token-level feedback from a stronger teacher, mitigating both the off-policy distribution shift of Supervised Fine-Tuning (SFT) and the sparse credit assignment of Reinforcement Learning (RL). However, standard OPD faces two coupled limitations. First, it requires direct access to the teacher's token-level logits, excluding a broad class of capable proprietary models from serving as teachers. Second, the token-level logit signal itself is brittle, depending on a narrow overlap of plausible next tokens between teacher and student, and prone to amplifying degenerate patterns such as repetition loops. In this paper, we introduce OmniOPD, a novel framework that addresses both limitations through a logit-free, chunk-level supervision signal. OmniOPD replaces deterministic logit matching with Monte Carlo rollouts that approximate the teacher's local preferences through a continuous semantic similarity metric over multi-token chunks, and concentrates this supervision via a peak-entropy scheduler that audits the student only at its high-uncertainty reasoning forks. A Dirichlet-Multinomial Bayesian prior and a base-model KL anchor further bound the variance of discrete sampling and prevent policy collapse across unaudited tokens. Across competitive benchmarks, OmniOPD surpasses the standard OPD approach by up to +28.64% on math, confirming that chunk-level semantic verification extracts a more reliable learning signal than token-level logit matching, whose high information density is offset by significant noise and brittleness. Furthermore, when paired with stronger black-box teachers such as Claude-4.5-Haiku and Gemini-2.5-Flash, OmniOPD achieves an additional +9.54% relative on math over its open-weight teacher counterpart, advancing the student past the performance of self-exploratory RL.

07.
arXiv (CS.CV) 2026-06-16

Active Reference Acquisition in Few-Shot Font Generation

Few-shot font generation aims to synthesize the remaining glyphs of a font given one or a few reference glyphs while preserving stylistic consistency, thereby supporting font designers in efficiently completing a typeface. Existing methods primarily focus on improving generation quality given a fixed reference set. However, when the current reference glyphs are insufficient to represent the target style, few-shot font generation may fail to produce satisfactory results. In practical scenarios, additional reference glyphs can often be obtained from the designer when necessary. Accordingly, we propose a new framework, Active Reference Acquisition in Few-Shot Font Generation, in which the model sequentially decides which character to acquire next as an additional reference. Furthermore, we propose a reference part-coverage-based acquisition function to efficiently query the designer. Motivated by the observation that font styles are well characterized by local structural parts, we represent each glyph using a histogram of local features and select query characters that maximize the expected part coverage of the reference set. By prioritizing characters that contain parts not yet covered by the current references, the proposed method progressively expands the diversity of visual parts in the reference set. As a result, generation quality is improved with fewer queries. Experiments on the Google Fonts dataset demonstrate that the proposed method achieves higher generation quality than random querying and reference-agnostic baselines. The code is available at https://github.com/matsuo-shinnosuke/ActiveRef-FontGen.

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

Why Sampling Is Not Choosing: Intentionality, Agency, and Moral Responsibility in Large Language Models

Authors:

Recent advances in large language models (LLMs) have prompted claims that such systems exhibit agency or qualify as moral agents. This paper argues that these attributions are misguided. We maintain that moral responsibility requires commitment-bearing agency grounded in intrinsic intentionality and self-attributed action, and that such agency constitutes the form of free will relevant to responsibility. Although LLMs generate coherent and normatively evaluable outputs, their operation is fully characterized by probabilistic input-output mappings learned from data. Their apparent intentionality is derived rather than intrinsic, and their outputs are neither owned as commitments nor guided by reasons. Variability introduced by stochastic sampling does not amount to choice or authorship. We address objections from the intentional stance, functionalism, compatibilism, and the presence of moral reasoning in model outputs, arguing that none suffice to establish genuine agency.

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

Intrinsic Gradient Suppression for Label-Noise Prompt Tuning in Vision-Language Models

Contrastive vision-language models like CLIP exhibit remarkable zero-shot generalization. However, prompt tuning remains highly sensitive to label noise, as mislabeled samples generate disproportionately large gradients that can overwhelm pre-trained priors. We argue that because CLIP already provides a near-optimal initialization, adaptation should be inherently conservative, particularly against the extreme gradient updates common in noisy settings. To this end, we propose Double-Softmax Prompt Tuning (DSPT), a hyperparameter-free method for intrinsic gradient suppression. By applying a sequential probabilistic normalization, DSPT induces a self-adaptive saturation zone that suppresses gradients from high-error noisy samples while maintaining informative updates. We also provide both theoretical analysis and empirical evidence about how this mechanism achieves adaptive suppression. This design transforms ``gradient vanishing'', traditionally a training bottleneck, into a principled noise-filtering shield for label-noise prompt tuning. Extensive experiments confirm that this simple, drop-in design achieves state-of-the-art robustness across various noisy benchmarks, outperforming methods with complex architectures and handcrafted hyperparameters.

10.
arXiv (CS.CV) 2026-06-15

Digital Twin Driven Textile Classification and Foreign Object Recognition in Automated Sorting Systems

The increasing demand for sustainable textile recycling requires robust automation solutions capable of handling deformable garments and detecting foreign objects in cluttered environments. This work presents a digital twin driven robotic sorting system that integrates grasp prediction, multi modal perception, and semantic reasoning for real world textile classification. A dual arm robotic cell equipped with RGBD sensing, capacitive tactile feedback, and collision-aware motion planning autonomously separates garments from an unsorted basket, transfers them to an inspection zone, and classifies them using state of the art Visual Language Models (VLMs). We benchmark nine VLM s from five model families on a dataset of 223 inspection scenarios comprising shirts, socks, trousers, underwear, foreign objects (including garments outside of the aforementioned classes), and empty scenes. The evaluation assesses per class accuracy, hallucination behavior, and computational performance under practical hardware constraints. Results show that the Qwen model family achieves the highest overall accuracy (up to 87.9 %), with strong foreign object detection performance, while lighter models such as Gemma3 offer competitive speed accuracy trade offs for edge deployment. A digital twin combined with MoveIt enables collision aware path planning and integrates segmented 3D point clouds of inspected garments into the virtual environment for improved manipulation reliability. The presented system demonstrates the feasibility of combining semantic VLM reasoning with conventional grasp detection and digital twin technology for scalable, autonomous textile sorting in realistic industrial settings.

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

Towards More General Control of Diffusion Models Using Jeffrey Guidance

A key strength of diffusion models lies in their flexibility, since their outputs can be controlled at sampling time through guidance. However, beyond simple cases such as conditional sampling, the target distribution is often left implicit, defined only through a sampling rule or a heuristic energy function. To address this, we propose Jeffrey guidance, a principled framework that extends diffusion-model control to applications beyond what standard guidance can express. It leverages Jeffrey's rule of conditioning to update marginal distributions towards a prescribed target, preserving the conditional structure and minimally perturbing the joint distribution. We first demonstrate Jeffrey guidance by targeting a prescribed embedding distribution. With Inception embeddings as the target, this leads to substantial reductions in FID on both CIFAR-10 and FFHQ. We further apply Jeffrey guidance to fairness on CelebA-HQ, updating an unconditional diffusion model to enforce independence between attributes.

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

LLM Doesn't Know What It Doesn't Know: Detecting Epistemic Blind Spots via Cross-Model Attribution Divergence on Clinical Tabular Data

arXiv:2606.19509v1 Announce Type: new Abstract: Large language models (LLMs) are increasingly applied to structured clinical data, yet whether they can recognize the limits of their own knowledge on such tasks remains unexplored. We study this question through the lens of cross-model attribution divergence with the goal of reducing epistemic uncertainty for structured tasks, comparing Qwen 2.5 7B and XGBoost on a prediction task via attribution divergence analysis. We report four findings. First, LLM verbalized confidence is epistemically vacuous, it outputs a near-constant (0.856-0.937) regardless of whether accuracy is 49% or 75.3%, tracking prompt format rather than prediction quality. Second, the LLM exhibits an inverse difficulty effect: accuracy drops to 64.8% when XGBoost is 99% correct, but matches XGBoost (73.8% vs. 73.1%) when it is moderately uncertain. Third, few-shot examples and SHAP-derived feature evidence are orthogonal, super-additive interventions: they reduce the Attribution Disagreement Score (ADS) from 1.54 to 0.38 and improve accuracy from 49% to 75.3% without training. Fourth, a cross-model calibrator that determined LLM reliability using attribution divergence signals reduces expected calibration error from 0.254 to 0.080, replacing uninformative verbalized confidence with patient-specific reliability estimates, without accessing model internals or requiring repeated inference. We frame these findings as a cold start problem for LLMs on structured data and outline a path toward genuine epistemic self-awareness.

13.
arXiv (quant-ph) 2026-06-11

Compressed minimum-purity time evolution for late-time quantum dynamics

arXiv:2606.11392v1 Announce Type: cross Abstract: Unitary time evolution of initially simple quantum many-body states rapidly generates entanglement and complex correlations, which limits direct numerical simulations. The late-time dynamics of physical observables, however, typically exhibits an effective simplicity in the form of hydrodynamics or kinetic theory. This leads to the question whether microscopic equations of motion can remain accurate and tractable up to long time scales by discarding irrelevant information in a controlled manner. Here, we introduce compressed minimum-purity time evolution (CoMPuTE) as an approach to keep track of a consistent set of reduced local density matrices, closing the hierarchical equations of motion using a minimum-purity principle. In benchmark applications we demonstrate (i) accurate description of energy diffusion in the one-dimensional mixed-field Ising model, (ii) the applicability to genuinely out-of-equilibrium Floquet dynamics starting from a pure state, and (iii) the limitations of the local reduced density matrix approximation when describing transport in the XXZ chain at $\Delta=1$ that is governed by increasingly non-local integrals of motion. The CoMPuTE method enhances computational efficiency in comparison to the closely related local-information time evolution algorithm, opening a possible route towards an extension to systems in higher spatial dimensions.

14.
Nature (Science) 2026-06-10

Light slows down carbon nanotubes in water

Water-suspended carbon nanotubes move more slowly in green light, suggesting that excited electrons in the tubes couple to the water through ‘quantum friction’. Water-suspended carbon nanotubes move more slowly in green light, suggesting that excited electrons in the tubes couple to the water through ‘quantum friction’.

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

MortarBench: Evaluating Mortgage Loan Origination Agents

arXiv:2606.19416v1 Announce Type: new Abstract: Loan origination is the process by which a lender creates a new loan, from application and underwriting through approval and funding. This process serves a critical role in evaluating the eligibility and level of risk posed by an applicant. Recently, firms have begun using mortgage loan agents to augment human loan officers, despite a lack of any public benchmark. To fill this gap, we present MortarBench, a loan origination agent benchmark. MortarBench uses a financial data synthesis and mutation pipeline to generate examples with broad edge case coverage that match real-world distributions and questions. We find that state-of-the-art large language models (LLMs) perform poorly, with closed-source models achieving at most 77.1\% exact match accuracy. We also discover systematic biases in LLM perception of foreignness related to non-English names. Noting these weaknesses, we introduce CRIT, a confidence calibration framework. Our method increases accuracy to 80.5\% while improving risk management steering and reducing bias.

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

Looped World Models

Current world models face a fundamental tension: faithful long-horizon simulation demands deep computation, but deeper models are expensive to deploy and prone to compounding errors. We resolve this by introducing Looped World Models (LoopWM), which are the first looped architectures for world modelling. Our method iteratively refines latent environment states through a parameter-shared transformer block. This yield up to 100x parameter efficiency over conventional approaches with adaptive computation that automatically scales depth to match the complexity of each prediction step. Orthogonal to scaling model size and training data, LoopWM establishes iterative latent depth as a new scaling axis for world simulation, which might significantly push the community forward.

17.
medRxiv (Medicine) 2026-06-15

Toward a National Registry for Inborn Errors of Immunity in Peru: A Qualitative Implementation Study

Background: Peru lacks an integrated information system for patients with Inborn Errors of Immunity (IEI). Although disease registries are essential tools for data management and health planning, their success depends on implementation science approaches that account for local contextual factors. This study reports Phase I of a three-phase mixed-methods implementation project to design and develop a national IEI registry. Methods: Phase I consisted of a phenomenological qualitative study exploring stakeholder perspectives. Semi-structured focus groups and in-depth interviews were conducted with 29 key stakeholders across four groups: policy-makers, clinical experts, end-users (immunologists, residents, allied health personnel), and patient organization representatives. Interviews followed a guide structured around four a priori domains (structure, navigation, feasibility, and perception of existing systems). Discussions were conducted in Spanish, audio-recorded, transcribed verbatim, and coded using ATLAS.ti. A hybrid thematic analysis combining deductive and inductive coding was performed. Data elements proposed for the registry were triangulated with qualitative findings. Results: Thirty-six initial codes were consolidated into 15 categories, which were further integrated into four overarching themes conceptualized as pathways toward intention to use: (1) Environment, where governance, regulatory backing, and sustainable financing were identified as key enablers, while limited interoperability emerged as a structural barrier; (2) Technical Dimension, emphasizing usability, alignment with clinical workflow, and a hierarchical data architecture (demographic, clinical, therapeutic); (3) Users, highlighting clinical leadership, protected time, digital readiness, and perceived usefulness as stronger motivators than financial incentives; and (4) Patients, underscoring data protection, transparency, trust, and advocacy as essential for legitimacy and sustainability. Conclusions: A national IEI registry in Peru is perceived as necessary and feasible if implemented with strong regulatory foundations, interoperable design, robust data security, and user-centered architecture. These findings informed the development of an initial functional prototype and the operational plan for Phase II, focused on usability evaluation.

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

Implicit vs. Explicit Prompting Strategies for LVLMs in Referential Communication

Two recent studies (Jones et al. (2026); Zeng et al. (2026)) reach apparently contradictory conclusions about whether LVLMs can coordinate on efficient referring expressions. We control for task differences between the studies while directly comparing their prompting styles. We replicate the finding that models can coordinate efficient referring expressions when explicitly prompted to do so, suggesting that other task differences are not responsible for divergent results. However, we also find that the same models fail to infer the need for communicative efficiency from a more implicit prompt, highlighting critical differences between how humans and AI systems communicate.

20.
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.

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

Toward the Whole Picture: Accumulative Fingerprint Mapping and Reconstruction for Small-Area Mobile Sensors

Small-area fingerprint sensing on mobile devices creates a fundamental mismatch between acquisition and recognition: each touch captures only a tiny, pose-varying local patch, while reliable biometric matching ultimately requires a stable and sufficiently complete fingerprint representation. Existing pipelines largely cope with this mismatch by treating repeated touches as independent partial templates, which leads to repeated registration, repeated matching, and no guarantee of adequate global coverage. In this paper, we advocate a different formulation, namely accumulative fingerprint mapping and reconstruction for small-area mobile sensing. Rather than matching every partial patch separately, the proposed perspective converts a sequence of local observations into a unified fingerprint state that is progressively refined as new touches arrive and can be matched only once after consolidation. As a concrete baseline, we present a classical pipeline that performs patch-wise structural feature extraction, feature-level registration and fusion, fingerprint map construction, and phase-based ridge reconstruction. More importantly, we position this baseline within a broader mobile fingerprint framework that integrates structured token learning, two-stage pose reasoning, and diffusion-based generative reconstruction. This viewpoint reframes mobile fingerprint recognition from multi-capture multi-match processing to accumulative map building, state refinement, and one-shot matching, offering a principled route toward efficient, pose-robust, and deployment-friendly biometrics for small-area mobile platforms. The baseline implementation has been publicly released at https://github.com/XiongjunGuan/FpReconstruction.

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

An RRAM-based Hardware Implementation of a Radial Basis Function Neuron for Edge Classifiers

arXiv:2606.14739v1 Announce Type: cross Abstract: The deployment of modern machine learning (ML) solutions on resource-constrained edge devices highlights implementation challenges. This is especially true for extreme edge applications that include safety-critical components, such as autonomous navigation tasks. This paper demonstrates an artificial neural network (ANN) design leveraging Metal-Oxide Resistive RAM (RRAM) -based Analogue Content Addressable Memory (ACAM) as an efficient hardware substrate for performing metric-based classification and online adaptation on the edge. The proposed design is based on a custom Template piXeL (TXL) cell used for building the ACAM module, where each TXL cell acts as a configurable receptive field neuron. These cells employ a Radial Basis activation function to calculate the distance of an input from the programmed receptive field. The TXL can be organised into dense arrays for calculating the distance of a high-dimensional input against all stored prototypes, effectively performing fast and energy efficient similarity search. This hardware engine enables on-the-fly learning, where the receptive field parameters can be tuned to track domain shift. Through simulation of the proposed TXL-RBF classifier we can achieve 89.1\% accuracy on the MNIST dataset while consuming 185fJ per cell per operation when operating at 100MHz.

23.
arXiv (CS.LG) 2026-06-18

Neural Network Implementation of the Renormalization Group for Fault Diagnosis with Class Imbalance

arXiv:2606.18326v1 Announce Type: new Abstract: The application of machine learning models in practical tasks faces challenges such as class imbalance and multidimensional noise. This paper proposes RGNet, a neural network architecture based on the concept of the renormalization group (RG), for hierarchical coarse-graining of the feature space. The model sequentially compresses the input dimensionality and concatenates all scales before classification, allowing it to capture both local details and global patterns. The notion of RG-flows is introduced - interpretable low-dimensional representations whose visualization via t-SNE reveals a discrete curvilinear structure confirming the effectiveness of coarse-graining. Experimental results are presented on the imbalanced AI4I dataset. The obtained results demonstrate that RGNet is a universal, interpretable, and competitive solution for fault prediction in applications with imbalanced classes.

24.
bioRxiv (Bioinfo) 2026-06-10

APOSM: Pairwise preference learning improves generative small-molecule design

Small-molecule lead refinement is constrained by the cost of synthesizing and assaying candidates, making the surrogate models that prioritize compounds for experimental testing central to the design process. The reliability of such surrogates is limited by the noise and sparsity of screening measurements. We show that training the surrogate on pairwise comparisons between candidate molecules, rather than on absolute predicted scores, yields a substantially more reliable signal for active candidate selection in this regime. We develop APOSM, an active-learning algorithm that combines a fragment-based generator, a pairwise message-passing graph neural network surrogate, and probabilistic ranking inside a batched acquisition loop. On the Practical Molecular Optimization benchmark and a GPCR ligand rediscovery task, APOSM improves target attainment and sampling efficiency over unguided fragment-based optimization, the Graph-GA genetic algorithm, and a pointwise-regression ablation, with the largest gains on tasks where absolute scores are hardest to calibrate.

25.
medRxiv (Medicine) 2026-06-15

Cost-Performance Evaluation of Large Language Models for Aspect-Based Sentiment Analysis of HCAHPS Patient Comments: A Validation Study

Background: Hospital Consumer Assessment of Healthcare Providers and Systems (HCAHPS) free-text comments contain actionable feedback, but timely, scalable, and affordable sentiment analysis remains challenging for health systems that rely on third-party vendors. Objectives: To evaluate cost-performance tradeoffs between a cost-optimized and a flagship large language model (LLM) for aspect-based sentiment analysis of HCAHPS comments, using human inter-rater agreement as a reproducibility benchmark. Methods: We analyzed 512 free-text HCAHPS comments collected from two community hospitals in calendar year 2023. Six trained reviewers (medical students, recent medical graduates, and practicing internists) independently assigned positive, negative, or neutral labels to each comment-aspect pair; the majority label among three reviewers formed the consensus reference standard. Two OpenAI models - GPT-5-nano (cost-optimized) and GPT-5 (flagship) - were prompted in a zero-shot setting via the OpenAI API. We calculated pairwise Cohen's {kappa} to establish a human inter-rater baseline, then compared each model's labels to the consensus using Cohen's {kappa}, accuracy, weighted F1, and per-call cost and latency. Results: Mean human inter-rater agreement was {kappa} = 0.79 (substantial). Both LLMs exceeded this baseline (cost-optimized {kappa} = 0.85; flagship {kappa} = 0.85) with nearly identical accuracy (0.92) and weighted F1 (0.93 vs. 0.93). Performance was strong on positive (F1 ~ 0.97) and negative (F1 ~ 0.90) classes but poor on the underrepresented neutral class (F1