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01.
arXiv (CS.CV) 2026-06-19

PCFootprint: A Large-Scale Dataset and Benchmark for Vectorized Building Footprint Extraction from Aerial LiDAR Point Clouds

Building footprint extraction is a fundamental task in photogrammetry, remote sensing, and computer vision. Recent image-based methods have achieved remarkable progress in extracting vectorized footprints from high-resolution optical imagery. However, optical imagery inherently susceptible to occlusions, perspective distortions, and residual relief displacement, yielding incomplete or misaligned footprint extraction. Furthermore, the lack of explicit elevation information limits its direct applicability to Level of Detail building modeling. In this paper, we present PCFootprint, the first large-scale public dataset for footprint extraction from airborne laser scanning point clouds. PCFootprint comprises \num{33000} tiles derived from the Estonian Land and Spatial Development Board, covering diverse urban and rural landscapes. Each tile spans \qtyproduct{128 x 128}{\m} with systematically aligned vectorized footprints aligned to point clouds. The dataset includes a \num{3000} tiles cross-domain test set for evaluating generalization across geographic regions. We establish comprehensive benchmarks by evaluating mainstream methods. Experimental results reveal significant challenges including high intra-class variance, data imbalance, and noise across complex geospatial environments. We believe PCFootprint will advance future research in building modeling, urban scene understanding, and geospatial analysis. The PCFootprint dataset is publicly available at \url{https://huggingface.co/datasets/Haoyuan-Shen/PCFootprint}.

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

Enabling Real-Time Point-of-Care Ultrasound Segmentation: A GPU-Free Deployment in Resource-Limited Settings

作者:

Ultrasound imaging is the most widely adopted medical modality globally due to its low cost and portability, yet artificial intelligence (AI) deployment remains constrained by reliance on GPU-accelerated models, creating a structural paradox where the cost of "intelligence" exceeds that of the imaging device itself. Here, we present the systematic adaptation and extensive evaluation of UltraSeg, an ultra-lightweight architecture originally developed for colonoscopic polyp segmentation, now engineered for point-of-care ultrasound (POCUS) across ten public datasets spanning six anatomical sites (breast, thyroid, kidney, carotid, fetal, and small-animal tumor). We systematically validate both variants in ultrasound domains: UltraSeg-130K (0.13M parameters) achieves 89.7 FPS on single-core CPUs and 34.8 FPS on a refurbished mobile device, while UltraSeg-500K (0.5M parameters) delivers 44.6 FPS on CPU and 16.1 FPS on mobile device. UltraSeg-500K matches or exceeds the Dice performance of the 31M-parameter UNet and approaches 105M-parameter TransUNet in average performance, with superior zero-shot cross-dataset generalization on external validation sets (UDIAT, DDTI). By enabling clinical-grade segmentation without GPU dependency, this work brings AI costs in line with ultrasound accessibility, making advanced diagnostics available in resource-limited settings.

03.
arXiv (quant-ph) 2026-06-17

Probes of chaos over the Clifford group and approach to Haar values

arXiv:2603.29695v3 Announce Type: replace Abstract: Chaotic behavior of quantum systems can be characterized by the adherence of the expectation values of given probes to moments of the Haar distribution. In this work, we analyze the behavior of several probes of chaos using a technique known as Isospectral Twirling [1]. This consists in fixing the spectrum of the Hamiltonian and picking its eigenvectors at random. Here, we study the transition from stabilizer bases to random bases according to the Haar measure by T-doped random quantum circuits. We then compute the average value of the probes over ensembles of random spectra from Random Matrix Theory, the Gaussian Diagonal Ensemble and the Gaussian Unitary Ensemble, associated with non-chaotic and chaotic behavior respectively. We also study the behavior of such probes over the Toric Code Hamiltonian.

04.
arXiv (CS.AI) 2026-06-17

Transformer-Based Warm-Starting for Feasible and Optimal Terminal Approach to Tumbling Objects with Space Manipulators

arXiv:2606.17317v1 Announce Type: cross Abstract: Real-time trajectory generation for on-orbit robotic servicing is challenging due to the nonlinear coupling between spacecraft bus motion, manipulator dynamics, visibility cone, and trajectory-level safety constraints. This paper studies learning-based warm-starting for sequential convex programming (SCP) in the terminal approach of a space manipulator toward a tumbling target. The proposed framework decomposes the problem into a system center-of-mass translational planning stage and a coupled attitude–manipulator torque-allocation stage, and applies a causal transformer warm-start to the latter, which constitutes the dominant computational bottleneck. Linear and flow matching action decoders are compared under different action-chunking and training dataset sizes, and the resulting warm-starts are evaluated under both cost-optimal and feasibility projection using SCP. Across 300 held-out scenarios, the learned warm-start reduces the second-stage SCP iteration count by up to 28% and the runtime by 23% while preserving the final control-cost distribution. When the learned warm-starts are used for nonconvex feasibility projection, they nearly halve the runtime relative to cost-optimal SCP, while avoiding the catastrophic high-cost tail behavior observed when initialized heuristically. These results indicate that sequence-model warm-starts can improve both the computational efficiency and trajectory robustness of optimization-based terminal guidance for space manipulation.

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

A Physics-Inspired Optimizer: Velocity Regularized Adam

arXiv:2505.13196v3 Announce Type: replace-cross Abstract: We introduce Velocity-Regularized Adam (VRAdam), a physics-inspired optimizer for training deep neural networks that draws on ideas from quartic terms for kinetic energy with its stabilizing effects on various system dynamics. Previous algorithms, including the ubiquitous Adam, operate at the so-called adaptive edge of stability regime during training, leading to rapid oscillations and slowed convergence of loss. However, VRAdam adds a higher order penalty on the learning rate based on the velocity such that the algorithm automatically slows down whenever weight updates become large. In practice, we observe that the effective dynamic learning rate shrinks in high-velocity regimes, and damping oscillations. By combining this velocity-based regularizer for global damping with per-parameter scaling of Adam, we create a powerful hybrid optimizer. For this optimizer, we provide rigorous theoretical analysis of operation at the edge of stability from a physical and control perspective for the momentum. Furthermore, we derive convergence bounds with the rate $\mathcal{O}(\ln(N)/\sqrt{N})$ for a stochastic non convex objective under mild assumptions. We demonstrate that VRAdam exceeds the performance against standard optimizers including AdamW. We benchmark various tasks such as image classification, language modeling, and generative modeling using diverse architectures and training methodologies including Convolutional Neural Networks (CNNs), Transformers, and GFlowNets.

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

Person Identification from Contextual Motion

We consider the problem of identifying people based on their motion styles. We present a generative model describing the action instance creation process and derive a probabilistic identity inference scheme for two common person identification scenarios motivated by the surveillance and authentication applications. We introduce a novel, interactive, scenario for person identification from motion patterns. To this end, we formalize the identification process in the context of a sequential message exchange session between the subject and the system. The subject's behavior is modeled using a probabilistic generative model inspired by the Human Information Processing (HIP) paradigm. At each stage, the system presents a visual stimulus (a cue) to the subject and records their motion response. The cue is selected so as to maximize the mutual information of the expected response and the subject's identity. Once recorded, the response is used to update the a posteriori probability over possible subjects' identities. The process terminates once a sufficient classification confidence level is reached. To the best of our knowledge, this is the first time person identification is addressed in such interactive setting. We report high recognition rates on five publicly available datasets and our own novel dataset consisting of 4,476 recordings of 22 test subjects responding to 15 cues.

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

ArtNet: A JEPA-Like Articulatory Predictive Framework for Robust Zero-Shot Phoneme Recognition

arXiv:2606.16595v1 Announce Type: cross Abstract: Zero-shot cross-lingual phoneme recognition is often hindered by the fragility of direct acoustic-to-symbol mapping, which is susceptible to language-specific variations. Echoing joint-embedding predictive architecture (JEPA) work in vision, we propose ArtNet, a framework that explores a structured feature prediction task based on articulatory features to enhance acoustic robustness. Specifically, ArtNet integrates an articulatory predictor, designed to extract universal articulatory representations from self-supervised learning (SSL) features, with a variational information bottleneck (VIB) to suppress language-specific variations. Experiments on seven unseen languages demonstrate that ArtNet, particularly when synergized with the proposed vector-space inventory alignment (VSIA) strategy, significantly outperforms competitive baselines, achieving a 20.56\% relative reduction in phoneme error rate (PER) and 7.01\% in phoneme feature error rate (PFER).

09.
arXiv (CS.AI) 2026-06-11

Improving Generalization and Data Efficiency with Diffusion in Offline Multi-agent RL

arXiv:2307.01472v2 Announce Type: replace Abstract: We present a novel Diffusion Offline Multi-agent Model (DOM2) for offline Multi-Agent Reinforcement Learning (MARL). Different from existing algorithms that rely mainly on conservatism in policy design, DOM2 enhances policy expressiveness and diversity based on diffusion model. Specifically, we incorporate a diffusion model into the policy network and propose a trajectory-based data-reweighting scheme in training. These key ingredients significantly improve algorithm robustness against environment changes and achieve significant improvements in performance, generalization and data-efficiency. Our extensive experimental results demonstrate that DOM2 outperforms existing state-of-the-art methods in all multi-agent particle and multi-agent MuJoCo environments, and generalizes significantly better to shifted environments {(in $28$ out of $30$ settings evaluated)} thanks to its high expressiveness and diversity. Moreover, DOM2 is ultra data efficient and requires no more than $5\%$ data for achieving the same performance compared to existing algorithms (a $20\times$ improvement in data efficiency).

10.
arXiv (CS.CL) 2026-06-16

Utility-Diversity Aware Online Batch Selection for LLM Supervised Fine-tuning

Supervised fine-tuning (SFT) is a commonly used technique to adapt large language models (LLMs) to downstream tasks. In practice, SFT on a full dataset is computationally expensive and sometimes suffers from overfitting or bias amplification. This facilitates the rise of data curation in SFT, which prioritizes the most valuable data to optimze. This work studies the online batch selection family that dynamically scores and filters samples during the training process. However, existing popular methods often (i) rely merely on the utility of data to select a subset while neglecting other crucial factors like diversity, (ii) rely on external resources such as reference models or validation sets, and (iii) incur extra training time over full-dataset training. To address these limitations, this work develops UDS (Utility-Diversity Sampling), a framework for efficient online batch selection in SFT. UDS leverages the nuclear norm of the logits matrix to capture both data utility and intra-sample diversity, while estimating inter-sample diversity through efficient low-dimensional embedding comparisons with a lightweight memory buffer of historical samples. Such a design eliminates the need for external resources and unnecessary backpropagation, securing computational efficiency. Experiments on multiple benchmarks demonstrate that UDS consistently outperforms state-of-the-art online batch selection methods under varying data budgets, and significantly reduces training time compared to full-dataset fine-tuning. Code is available at https://github.com/gfyddha/UDS.

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

StereoGeo: an end-to-end stereo camera calibration method

In this work, we propose StereoGeo, an end-to-end network-based approach for stereo camera calibration. Our method estimates the focal lengths and gravity directions of the left and right cameras, as well as the relative extrinsic transformation relating them. Existing methods often rely on calibration patterns in structured environments or address only a single camera configuration, being limited to either intrinsic or extrinsic estimation, and depending on a multi-view setups. StereoGeo extends the GeoCalib algorithm, integrating deep neural network feature extraction with a differentiable optimizer. Extensive experiments on real-world benchmarks demonstrate that StereoGeo achieves competitive performance for intrinsic calibration and provides accurate stereo extrinsic estimation, outperforming existing methods that are limited to monocular settings. The dataset used in this work is partially publicly available at https://github.com/meddourimane/StereoGeo-dataset.

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

Statistical Foundations of LLM-based A/B Testing: A Surrogacy Framework for Human Causal Inference

arXiv:2606.17165v1 Announce Type: cross Abstract: Organizations and researchers show increasing interest in using large language models (LLMs) in place of human participants in A/B tests, in the hope of experimenting faster and at lower cost. We study when a treatment effect estimated on LLM outcomes recovers the effect that would have been measured on the human population of interest. Distributional equivalence between LLM and human outcomes would make any standard estimator valid but is unrealistic. We therefore develop a statistical framework that adapts surrogate endpoint theory to LLMs. The framework shows that calibrating LLM outcomes to human outcomes identifies the average treatment effect under surrogacy and comparability conditions that are jointly weaker than distributional equivalence. When these conditions fail, the effect of interest is only partially identified, and we provide diagnostics that can falsify surrogacy on historical experiments together with a bound on the worst-case bias from limited overlap. We further show that the stochasticity inherent to LLMs introduces both bias and variance, but using an average of multiple draws as the surrogate mitigates both. We illustrate the methods and theory in simulations and an application to A/B tests on Upworthy headlines. A central takeaway from our work is that the validity of LLM outcomes as surrogates can only be falsified for past treatments and never verified for new ones, so human experiments remain indispensable for novel interventions. We discuss the role of LLM choice, prompting, and temperature as design variables, and how to size human experiments for validation.

13.
arXiv (CS.CV) 2026-06-15

Rethinking Global Average Pooling: Your Classifier Is Secretly a Multi-Instance Learner

作者:

Modern image classifiers widely adopt global average pooling (GAP) followed by a linear classification head. This linearity ensures that the image-level logits equal the average of logits obtained by applying the classification head pointwise to the feature grid prior to GAP. Consequently, standard classifiers may inherently retain spatial class evidence that remains recoverable even when the image-level prediction is incorrect. This structure naturally suggests a multiple-instance learning (MIL) interpretation, where an image is viewed as a bag of spatial instances. Within this formulation, we demonstrate that standard classifiers trained with a single label per image can still learn the intended classification task in multi-object scenes. We further exploit this property to decompose image-level logits into a prediction grid, providing a post-hoc diagnostic to extract spatial class evidence that GAP otherwise obscures. Our systematic evaluation reveals that off-the-shelf models consistently recover the ground-truth class within foreground regions. The MIL interpretation further suggests that common classifier failures reflect known limitations of mean aggregation.

14.
arXiv (CS.LG) 2026-06-17

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

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

15.
arXiv (CS.LG) 2026-06-12

The Mathematics of AI Winters: The mathematical Taxonomy of Paradigm Fragility in AI Winter

arXiv:2606.12610v1 Announce Type: new Abstract: Two major periods of reduced funding and confidence in artificial intelligence research, commonly called the first and second AI winters, are usually explained through engineering failure, commercial disappointment, and inflated expectations. This article develops a complementary thesis: that the dominant paradigms of those periods also met genuine formal barriers, including limitations of representation, optimisation, computational complexity, statistical learnability, and high-dimensional approximation. The contribution is synthetic rather than archival. We do not claim that particular theorems mechanically caused the winters; rather, we show that several central disappointments of early AI were aligned with mathematically precise bottlenecks. We analyse these bottlenecks through the perceptron impossibility results of Minsky and Papert, the complexity-theoretic hardness of exact neural-network training established by Blum and Rivest, minimax rates for nonparametric estimation in high dimension due to Stone, vanishing-gradient analyses by Hochreiter and by Bengio and collaborators, and classical statistical learning theory in the tradition of Vapnik and Chervonenkis, Valiant, and Blumer and collaborators. We then relate these barriers to the later breakthroughs that mitigated, rather than eliminated, them.

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

Critical Percolation as a Synthetic Data Model for Interpretability

arXiv:2606.20347v1 Announce Type: new Abstract: Neural networks learn features that reflect the hierarchical, multi-scale structure of natural data. Synthetic datasets used to evaluate interpretability methods typically lack this structure, limiting their value as realistic toy models. To close this gap, we introduce a family of synthetic datasets consisting of hierarchical functions defined on critical mean-field percolation clusters embedded in a high-dimensional data space. The percolation data consists of sparse, low-dimensional fractal clusters with a power-law size distribution. Latent variables modeling a taxonomic hierarchy generate each data point's target value. The data model is analytically tractable with known critical exponents that fix its properties without requiring hyperparameter tuning. We leverage a mapping between percolation clusters, random trees, and additive coalescence to propose an almost linear-time algorithm to jointly sample a random tree and its hierarchical latent decomposition, enabling data generation at arbitrary scale. Using probing experiments, we find that the model's ground-truth latent variables can be linearly decoded from neural network activations. Together, sparsity, self-similarity, power-law statistics, and analytical tractability make critical percolation a principled testbed for interpretability research.

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

Emotional regulation improves deep learning-based image classification

arXiv:2606.13081v1 Announce Type: cross Abstract: Emotion significantly influences cognition, enhancing memory and learning under certain conditions. Drawing on this principle, emotion-augmented deep learning investigates how affective states can improve neural network architectures and learning paradigms, achieving better generalization than non-emotional models. However, existing methods often rely solely on objective neurophysiological factors, neglecting the role of subjectivity in emotion. To bridge this gap, the present study introduces Emotional Regulation, a novel framework for modeling emotion in deep learning through artificial subjective experience. The method employs pre-training based on affective stimuli, balancing non-emotional and emotionally-influenced responses in downstream task optimization. Extensive experimentation was conducted in image classification, pre-training ResNet and ViT architectures on four emotional datasets, using CIFAR-10 and -100 as target benchmarks. Results reveal improvements over the aforementioned backbones, providing evidence of Emotional Regulation as a promising method for defining emotion-augmented deep learning through artificial subjective experience. Furthermore, the proposed approach overcomes the related work in image classification based on CIFAR, revealing Emotional Regulation as the new state-of-the-art in emotion-augmented deep learning for large-scale vision datasets. The study also enforces evidence of the impact of affective states in improving machine learning tasks' optimization, encouraging further investigation on emotion-inspired architectures.

18.
Nature Medicine 2026-06-10

Brain Health for Economic Resilience: a data-driven framework for the brain-positive economic transition

Announced in this Comment and in collaboration with Nature Medicine is the convening of the Brain Health for Economic Resilience Commission, a global, transdisciplinary effort to define, measure and operationalize brain health and cognitive capacity as foundational drivers of economic resilience.

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

From Theory to Application: A Practical Introduction to Neural Operators in Scientific Computing

arXiv:2503.05598v2 Announce Type: replace-cross Abstract: This review examines neural operator architectures for learning solution operators of parametric partial differential equations (PDEs), with an emphasis on conceptual clarity and practical implementation. The work analyzes key models, including DeepONet, PCANet, and the Fourier Neural Operator, highlighting their underlying representations, computational structures, and comparative performance. These architectures are demonstrated on three canonical PDE problems: the Poisson equation, a linear elasticity problem, and a hyperelasticity problem. To make the presentation self-contained, key foundational topics are introduced, including finite-dimensional representations of function spaces, singular-value decomposition, and sampling from infinite-dimensional function spaces. Beyond forward modeling, the review discusses the use of neural operators as surrogate models within a Bayesian inverse-problem framework, including prior specification, forward-map approximation, and posterior computation. The performance of the three neural-operator architectures is evaluated on in-distribution samples, out-of-distribution samples, and Bayesian inference tasks. The review also discusses challenges related to prediction accuracy and generalization, outlining emerging strategies such as residual-based error correction and multi-level training. The review concludes by positioning neural operators within broader scientific-computing workflows and by identifying directions for reliable, scalable operator learning.

20.
arXiv (CS.CV) 2026-06-11

PT-WNO: Point Transformer with Wavelet Neural Operator for 3D Point Cloud Semantic Segmentation

Point cloud semantic segmentation requires architectures that capture both fine-grained local geometry and broad global scene structure. Transformer-based networks have demonstrated strong performance by focusing on detailed local feature aggregation; however, global context is conveyed primarily through skip connections across encoder-decoder stages, which we argue is insufficient for full scene understanding. We hypothesize that augmenting skip connections with a learnable global feature extraction module allows the network to acquire scene-level knowledge before descending into local detail, leading to richer and more contextually grounded representations. To this end, we propose Point Transformer with Wavelet Neural Operato (PT-WNO), which integrates a shared Wavelet Neural Operator (WNO) branch alongside the skip connections of a point cloud transformer backbone. At each encoder-decoder transition, point features are projected onto a dense 3D volumetric grid where the WNO captures multi-scale global spectral context through learnable wavelet decomposition and reconstruction. These global features are fused back into the network via lightweight adapters, complementing rather than replacing the existing skip connections. Experiments on four large-scale 3D point cloud benchmarks demonstrate the effectiveness of PT-WNO. On S3DIS (Area 5), PT-WNO achieves 71.59% mIoU, outperforming the Point Transformer v3 (PTv3) baseline by +1.03 points. On DALES it achieves 81.05% mIoU (+1.47 over the baseline). On ScanNet~v2, PT-WNO obtains 76.19% mIoU, remaining competitive with the baseline (76.36%).

21.
arXiv (CS.LG) 2026-06-17

Toward Controllable Catalyst Inverse Design via Large-Scale Autoregressive Pretraining

arXiv:2606.17445v1 Announce Type: new Abstract: Inverse design of heterogeneous catalysts remains challenging because catalyst surfaces exhibit substantial structural complexity with coupled surface-adsorbate interactions across a vast chemical space that is difficult to explore efficiently through conventional screening alone. Although machine learning-based high-throughput screening has accelerated catalyst discovery, its efficiency inevitably declines as the search space grows, motivating the development of generative models that can directly construct catalysts with target properties. Here, we present a conditional catalyst generative model based on the Generative Pretrained Transformer architecture with a numerical embedding layer that enables the generation of catalyst structures conditioned on both categorical and continuous properties within a single autoregressive framework. The model was pretrained on 133 million catalyst structures and subsequently fine-tuned on approximately 460,000 optimized structures with associated categorical properties and binding energies for conditional generation. The resulting model achieved 98% structural validity, 95% optimization validity, and high categorical condition fidelity, with a 93 % joint match rate for adsorbate type and composition. For binding energy conditioning, the match rate of approximately 20% represents a four-fold improvement over the baseline training distribution, and the generated distributions shift systematically toward the target values, enabling a 1.5 to 4-fold improvement in screening efficiency for reaction-targeted catalyst discovery without additional fine-tuning. These results show that large-scale autoregressive pre-training, combined with explicit property conditioning, provides a practical route toward controllable catalyst generation and accelerated catalysts discovery.

22.
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.

23.
arXiv (CS.CV) 2026-06-16

Domain-Guided Prompting of the Segment Anything Model for Seismic Interpretation: The Role of Attributes, Visualization, and Hybrid Prompts

The advent of large pretrained foundation models for computer vision has significantly improved the efficiency of visual data interpretation. The Segment Anything Model (SAM), in particular, offers powerful zero shot segmentation capabilities through prompt based interaction, thus making it a promising tool for seismic interpretation. However, most existing applications of SAM rely on fine tuning for specific geological targets, which requires extensive labeled data, incurs high computational cost, and often compromises the model's generalization capability. In this study, we introduce a principled framework for zero shot adaptation of foundation models to seismic data. The framework is built on two key components: (1) aligning seismic attributes and visualization choices (e.g., colormaps) with the geological target of interest, and (2) employing a hybrid prompting strategy that combines sparse user defined point prompts with dense mask prompts derived from SAM's internal feature activations. We systematically evaluate this framework across multiple geological targets, datasets, prompt configurations, and seismic attribute representations. Our results demonstrate that geologic target aware selection of seismic attributes and colormaps, combined with hybrid prompting, enhances the separability of geological features and improves boundary delineation and segmentation accuracy relative to point based prompting alone. Our findings show that, when these components are jointly applied, SAM can achieve competitive segmentation performance in a fully zero shot setting, thereby eliminating the need to retrain SAM for each geologic feature. This work establishes a practical and scalable pathway to leverage foundation models in seismic interpretation, reducing reliance on labeled data while preserving model generality.

24.
arXiv (CS.LG) 2026-06-18

A Human-in-the-Loop Bayesian Optimization Framework for Constraint-Aware Bioprocess Development

arXiv:2606.19230v1 Announce Type: new Abstract: This work presents an extension to Pareto Front Guided Sampling (PFGS), a Human-in-the-Loop (HitL) Bayesian Optimization (BO) framework in which Gaussian process (GP) surrogate-derived quantities are reformulated as objectives of a multi-objective optimization problem, and the resulting Pareto front is exposed to a domain expert for interactive candidate selection rather than returning a single automated recommendation. The framework is extended in two directions: constrained optimization is addressed by incorporating the posterior probability of satisfying output specification limits as an explicit Pareto objective, computed analytically from the GP posterior distribution; robust optimization is addressed by a Monte Carlo sampling strategy that estimates expected lower-confidence performance over a user-defined variability of input perturbations, capturing performance degradation under likely implementation deviations. The resulting multi-dimensional Pareto representation renders trade-offs between predicted performance, model uncertainty, probabilistic constraint satisfaction, and input robustness simultaneously visible through pairwise two-dimensional projections on an interactive dashboard, enabling selection criteria to be iteratively refined as the surrogate model improves and development objectives evolve. The framework is showcased on an eight-dimensional fed-batch Chinese Hamster Ovary (CHO) cell culture simulator demonstrating systematic identification of high-performing, feasibility-compliant, and perturbation-resilient operating conditions, and illustrating how expert-defined requirements provide a principled stopping criterion and support informed allocation of experimental resources.

25.
arXiv (CS.CL) 2026-06-18

Steerable Cultural Preference Optimization of Reward Models

It is essential for large language model (LLM) technology to serve many different cultural sub-communities in a manner that is acceptable to each community. However, research on LLM alignment has so far predominantly focused on predicting a unified response preference of annotators from certain regions. This paper aims to advance the development of alignment models with a more global outlook, that are able to accurately represent the preferences of subcommunities and do not exhibit excessive bias towards any of them. We focus on the development of reward models for this purpose and present a novel reward model training algorithm (SCPO) that can incorporate diverse cultural preferences in a balanced manner. Our method results in performance increases of the minority reward model of up to 7 points over the baseline model across two datasets, PRISM and GlobalOpinionQA, and across 7 countries. SCPO is up to 280% more training data-efficient than full-data finetuning of reward models. In addition, we perform analysis of bias by separately evaluating on the preference of subcommunities and show that excessive bias is mitigated via our weighting method. Our code is available at https://github.com/minsik-ai/Steerable-Cultural-Preference