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

Toward all-optical unsupervised Hebbian learning in deep photonic neuromorphic networks

arXiv:2601.22300v3 Announce Type: replace-cross Abstract: We propose a deep photonic neuromorphic network (PNN) architecture based on phase-change material (PCM) synapses and local optical feedback for online, unsupervised Hebbian learning. The proposed architecture combines optical vector-matrix multiplication, non-volatile PCM synaptic weighting, and local coincidence-driven synaptic adaptation within a multilayer photonic crossbar framework compatible with photonic integrated circuits. Unlike conventional PNNs that rely on externally computed gradients, repeated optical-electrical-optical conversions, or global backpropagation, the proposed framework employs local Hebbian learning governed directly by correlated pre- and post-synaptic optical activity. To investigate the feasibility of the proposed learning mechanism, we implemented the PNN design using fiber-optic components, programmable variable optical attenuators, and real-time software control that incorporates PCM thermal dynamics. Supervised and unsupervised learning behaviors were experimentally evaluated under both offline and online learning conditions using representative image-recognition tasks. The experimental results demonstrate adaptive synaptic evolution, successful optical inference, and autonomous pattern encoding through local Hebbian learning under realistic fiber-optic hardware conditions. These results establish a pathway toward future integrated photonic neuromorphic systems capable of scalable and energy-efficient online Hebbian learning.

02.
medRxiv (Medicine) 2026-06-17

Reverse engineering of motor unit discharge in multiple sclerosis reveals heterogeneity of voluntary motor commands

Central nervous system injury causes motor deficits through derangement of excitatory, inhibitory, and/or neuromodulatory inputs to motoneurons, the three fundamental components of motor commands. Typically, study of pathologic neural control in humans is restricted to only one of the three. Chardon et al. (2024) presented a fundamentally new approach to comprehensively study all components by reverse engineering motor unit firing patterns. We apply their framework to motor unit firing patterns from 89 people with multiple sclerosis (MS) and 34 controls to study excitatory, inhibitory, and neuromodulatory contributions to pathologic motor output. Disruptions to all components are plausible in MS, a disease hallmarked by heterogeneity in nearly all aspects. Accordingly, we found abnormalities in MS for all three components. Notably, neuromodulation included both high and low extremes. Our results suggest that pathophysiology of motor commands in MS varies among patients, a finding fundamentally different from other studied populations showing relative consistency.

03.
arXiv (CS.AI) 2026-06-16

Prototyping an AI-powered Tool for Energy Efficiency in New Zealand Homes

arXiv:2509.05364v2 Announce Type: replace-cross Abstract: Residential buildings contribute significantly to energy use, health outcomes, and carbon emissions. In New Zealand, housing quality has historically been poor, with inadequate insulation and inefficient heating contributing to widespread energy hardship. Recent reforms, including the Warmer Kiwi Homes program, Healthy Homes Standards, and H1 Building Code upgrades, have delivered health and comfort improvements, yet challenges persist. Many retrofits remain partial, data on household performance are limited, and decision-making support for homeowners is fragmented. This study presents the design and evaluation of an AI-powered decision-support tool for residential energy efficiency in New Zealand. The prototype, developed using Python and Streamlit, integrates data ingestion, anomaly detection, baseline modeling, and scenario simulation (e.g., LED retrofits, insulation upgrades) into a modular dashboard. Fifteen domain experts, including building scientists, consultants, and policy practitioners, tested the tool through semi-structured interviews. Results show strong usability (M = 4.3), high value of scenario outputs (M = 4.5), and positive perceptions of its potential to complement subsidy programs and regulatory frameworks. The tool demonstrates how AI can translate national policies into personalized, household-level guidance, bridging the gap between funding, standards, and practical decision-making. Its significance lies in offering a replicable framework for reducing energy hardship, improving health outcomes, and supporting climate goals. Future development should focus on carbon metrics, tariff modeling, integration with national datasets, and longitudinal trials to assess real-world adoption.

04.
arXiv (CS.CV) 2026-06-15

SMART: Scalable Mesh-free Aerodynamic Simulations from Raw Geometries using a Transformer-based Surrogate Model

Machine learning-based surrogate models have emerged as more efficient alternatives to numerical solvers for physical simulations over complex geometries, such as car bodies. Many existing models incorporate the simulation mesh as an additional input, thereby reducing prediction errors. However, generating a simulation mesh for new geometries is computationally costly. In contrast, mesh-free methods, which do not rely on the simulation mesh, typically incur higher errors. Motivated by these considerations, we introduce SMART, a neural surrogate model that predicts physical quantities at arbitrary query locations using only a point-cloud representation of the geometry, without requiring access to the simulation mesh. The geometry and simulation parameters are encoded into a shared latent space that captures both structural and parametric characteristics of the physical field. A physics decoder then attends to the encoder's intermediate latent representations to map spatial queries to physical quantities. Through this cross-layer interaction, the model jointly updates latent geometric features and the evolving physical field. Extensive experiments show that SMART is competitive with and often outperforms existing methods that rely on the simulation mesh as input, demonstrating its capabilities for industry-level simulations.

05.
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.

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

Robust State-Conditional Feature-Weighted Jump Models for Temporal Clustering

arXiv:2606.13146v1 Announce Type: cross Abstract: We propose a robust feature-weighted jump model for time-dependent clustering. A penalty is used to encourage smoothness of transitions over time, while robustness is achieved through the use of a Tukey's biweight loss function. An additional parameter controls the variability of feature weights across states, allowing the model to assign state-specific relevance to each feature. We illustrate in simulation how the method accurately recovers the true cluster sequence and reliably identifies relevant features, outperforming competing approaches, particularly in the presence of outliers. We conclude with two empirical applications, one on the number of conflict-related homicides in Kosovo in the period 1998-2000, and another on macroeconomic performance of twelve European countries in the period 1949-2024.

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

The Third Challenge on Image Denoising at NTIRE 2026: Methods and Results

This paper reports on the NTIRE 2026 Challenge on Image Denoising, specifically focusing on the high-noise regime ($\sigma = 50$). The competition investigates advanced neural architectures designed to restore high-fidelity details from images corrupted by additive white Gaussian noise (AWGN). Unlike constrained benchmarks, this track emphasizes peak quantitative performance, measured by Peak Signal-to-Noise Ratio (PSNR), without limitations on parameter count or computational overhead. By synthesizing contributions from 20 finalist teams out of 116 registrants, this report benchmarks the latest technical innovations and provides a comprehensive snapshot of the current state-of-the-art in unconstrained image restoration.

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

Revisiting Neural Processes via Fourier Transform and Volterra Series

arXiv:2606.01172v2 Announce Type: replace Abstract: Modeling unknown latent functions from finite, irregularly sampled measurements is a recurring challenge across science and engineering. Neural processes (NPs), a family of probabilistic functional models, are promising solutions – especially when endowed with domain-specific symmetries like translation equivariance, which improve sample efficiency and generalization. Yet existing translation-equivariant NPs face two limitations: (i) they stack generic components with non-linearities, obscuring the induced function class and limiting interpretability; and (ii) convolutional designs rely on kernels with local receptive fields and require dense uniform input grids, while attention-based methods avoid these issues but scale quadratically with the number of observations. We address both with two contributions. First, using the Volterra expansion, we characterize continuous translation-equivariant operators as sums of higher-order convolutions, yielding analytical transparency while admitting efficient approximation by first-order convolutions. Second, we introduce set Fourier convolutions (SFConvs), a frequency-domain parameterization that operates directly on irregularly sampled points, achieves approximately global receptive fields, and scales linearly in the number of observations. Building on these ideas, we propose two conditional NPs (CNPs): SFConvCNPs, which stack SFConv blocks with non-linearities, and SFVConvCNPs, which integrate the Volterra formulation. Experiments on synthetic and real-world datasets demonstrate our methods' efficacy against state-of-the-art baselines.

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

The Vision Encoder as a Privacy Boundary: Visual-Token Side Channels in Encoder-Free Vision-Language Models

A vision encoder compresses image pixels into semantic embeddings, implicitly acting as a privacy boundary by preserving semantic content while attenuating pixel-local detail required for exact text recovery. Encoder-free vision-language models (VLMs) remove this boundary by routing image patches directly into the language-model token stream, thereby exposing an architectural privacy attack surface: intermediate visual tokens become a pre-output side channel. Under a token-access adversary, decoders invert visual-token streams from two encoder-free VLMs, Gemma4 and Fuyu, recovering recognizable image structure and readable held-out access codes, whereas matched encoder-based controls localize target regions but recover no exact strings. Within-model ablations show that the operative factor is spatial sampling fidelity of the visual-token grid, especially character-direction sampling density, rather than token or value count. The leakage is not limited to exported tokens: Gemma4 layer-0 key-value cache tensors are directly invertible, placing the side channel within KV caches commonly persisted by production serving stacks for decoding efficiency. The attack survives clutter, realistic document degradation, and zero-shot transfer to public document images, and it resists value-level defenses such as additive noise and quantization. Effective mitigation must therefore reduce spatial sampling, making removal of the vision encoder a first-class privacy decision in VLM deployment.

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

Learning from Your Own Mistakes: Constructing Learnable Micro-Reflective Trajectories for Self-Distillation

arXiv:2606.18844v1 Announce Type: new Abstract: Self-distillation improves reasoning in large language models by using the model's own rollouts as training signal, typically through implicit logit-level alignment that minimizes KL divergence toward a privileged target distribution. However, because this supervision is generated via uncontrolled sampling, it provides no diagnostic insight into the model's specific errors or corrective guidance for its individual failure patterns. Consequently, the model learns to imitate a privileged distribution rather than receiving fine-grained corrections that pinpoint where and why its reasoning fails. In this paper, we propose Trajectory-Augmented Policy Optimization (TAPO), which advances self-distillation from implicit distributional alignment to explicit trajectory construction. During RL training, the model produces both correct and incorrect rollouts to the same query, and TAPO leverages this contrastive structure to construct micro-reflective corrections, new training trajectories that retain the model's erroneous reasoning up to the point of failure, then insert a natural-language diagnosis and corrected reasoning guided by a correct reference from the same sampling group. Since each trajectory is anchored in the learner's own prefix and solutions, the corrective signal preserves the model's on-policy distribution to a greater extent than the position-wise alignment imposed by KL-based methods. To integrate these trajectories, TAPO introduces difficulty-aware candidate selection at the model's capability boundary and decoupled advantage estimation to prevent gradient contamination. Experiments on AIME 2024, AIME 2025, and HMMT 2025 show that TAPO achieves consistent improvements over GRPO under the same number of training steps. Further analysis demonstrates that TAPO strengthens both first-pass reasoning and error-correction effectiveness.

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

A General Framework for Decision Trees via Bregman Divergences

arXiv:2606.13984v1 Announce Type: cross Abstract: Decision trees are one of the fundamental tools in statistical learning due to their interpretability, flexibility, and their ability to adapt to nonlinear structures. Among them, the Classification and Regression Trees, introduced by Breiman, Friedman, Olshen, and Stone in 1984, became one of the most influential algorithms and remains one of the most widely used methods for classification and regression problems. On the other hand, Bregman divergences, introduced by Lev Bregman in 1967 in the context of convex optimization, provide a broad family of loss functions that naturally generalize the squared Euclidean distance. This family includes, among others, the Kullback-Leibler divergence, the Poisson divergence, and the Itakura-Saito divergence, as well as several losses associated with distributions belonging to the exponential family. Moreover, Bregman divergences possess a rich geometric structure and deep connections with convex analysis and information geometry. In this work, we propose a generalization of the CART paradigm based on Bregman divergences, thereby obtaining a broader family of decision trees adapted to different statistical models and underlying geometries. Although algorithms such as CART or classical implementations such as rpart incorporate different impurity criteria, these are usually introduced in an ad hoc manner for each specific model. In contrast, the Bregman divergence approach provides a unified framework that allows these criteria to be derived and interpreted from common convex and geometric principles. Beyond the algorithmic construction, we also investigate theoretical properties of these trees. In particular, we study how properties of the generating convex function – such as strong convexity or smoothness – influence impurity gains between parent and child nodes, as well as stability and consistency properties of the estimator.

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

Noise-Aware Framework for Correcting Corrupted Labels

arXiv:2606.11695v1 Announce Type: cross Abstract: High-quality labeled data is essential for training reliable ML/DL models. However, real-world datasets often contain a considerable proportion of corrupted labels, which can severely degrade model performance. To address this problem, we propose CANOLA, a novel framework for correcting corrupted labels through noise-aware learning and iterative label refinement. CANOLA explicitly estimates the underlying noise distribution of the dataset and incorporates this information into the training of a noise-aware Deep Neural Network. By incorporating noise characteristics during learning, CANOLA enables the model to down-weight unreliable supervision signals and focus on trustworthy patterns, thereby improving robustness and generalization. Label correction is performed via cautious, iterative soft label refinement, in which model predictions are blended with observed labels to prevent premature or erroneous updates. This progressive refinement allows the dataset to be repaired in a stable and controlled manner. We evaluate CANOLA on six widely used datasets under realistic noisy labeling scenarios. Experimental results show that CANOLA consistently outperforms SOTA label correction methods, achieving relative improvements ranging from 19% to 52% in error reduction. Moreover, models trained on datasets corrected by CANOLA obtain substantial downstream performance gains. Even simple classifiers trained on CANOLA's corrected data can outperform complex model-centric approaches by margins of up to 67%.

13.
arXiv (CS.CL) 2026-06-16

Can LLM Coding Agents Reason About Time Series?

Large language models (LLMs) are increasingly being used for automated decision-making systems in finance, healthcare, or environmental monitoring. Time series data are ubiquitous in these fields, yet hard to process automatically. Can time series be analyzed by LLM agents? We examine three approaches: providing the agent with raw numerical data, using the LLM as a coding agent, or a combination of both. In the coding agent setup, the model iteratively queries the data using Python code. Using two time series understanding benchmarks, we show that agents with code access can outperform models processing raw data by up to 10%. However, even the best performing agent still answers about 22-34% of the questions incorrectly. To get insights into models' strategies and reasoning gaps, we analyze the model outputs with a strong LLM judge. Our analysis reveals that coding agents can select appropriate statistical tests, but often miss important nuances. Meanwhile, models with access to raw data can reach the right conclusions using back-of-the-envelope calculations.

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

Pareto Q-Learning with Reward Machines

arXiv:2606.19134v1 Announce Type: cross Abstract: We present Pareto Q-Learning with Reward Machines (PQLRM), a multi-objective reinforcement learning algorithm for tasks whose reward structure is specified by a set of reward machines (RMs). PQLRM combines Pareto Q-Learning (PQL), which maintains sets of vector-valued Q-estimates to approximate the Pareto front, with enhancements from Q-Learning with Reward Machines (QRM), which exploits the factored automaton structure of the reward signal. This yields a multi-policy algorithm that remains sample-efficient under non-Markovian, RM-encoded rewards. Experimental trials show that PQLRM converges faster than a naive PQL baseline applied to the cross-product MDP and can synthesize Pareto-optimal policies that QRM cannot.

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

Class-Incremental Motion Forecasting

arXiv:2603.09420v3 Announce Type: replace-cross Abstract: Motion forecasting enables autonomous vehicles to anticipate scene evolution by predicting the future trajectories of dynamic agents. However, existing approaches typically assume a closed-world setting with a fixed object taxonomy and access to high-quality perception, limiting their applicability in the real world where perception is imperfect, and new object classes may emerge over time. In this work, we introduce class-incremental motion forecasting, a novel setting in which new object classes are sequentially introduced over time and future object trajectories are predicted directly from camera images. We propose the first end-to-end framework for this setting, which adapts to newly introduced classes while mitigating catastrophic forgetting of previously learned ones. Our method generates motion forecasting pseudo-labels for known classes and matches them with 2D instance masks from an open-vocabulary segmentation model. This 3D-to-2D keypoint voting mechanism filters inconsistent and overconfident predictions, while a query feature variance-based replay strategy samples informative past sequences to preserve prior knowledge. Extensive evaluations on nuScenes and Argoverse 2 show that our approach successfully preserves performance on known classes while effectively adapting to novel ones. We further demonstrate zero-shot transfer to real-world driving and show that the framework extends naturally to open- and closed-loop end-to-end class-incremental planning on nuScenes and NeuroNCAP. Code and models will be made publicly available at https://omen.cs.uni-freiburg.de.

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

HorusEye: Language as Dynamic Attention for Emergency Visual Analysis

作者:

We introduce HorusEye, Language as Dynamic Attention for Emergency Visual Analysis. Our investigation followed five stages. The first one is benchmarking RefCOCO-Degraded, a dataset of 15,244 images (3,811 base images x 4 conditions: Clean, Fog, Smoke and Thermal) with systematic visual degradation. Through four research questions, we evaluate multiple VLMs (Gemini, Qwen2-VL, BLIP-2, LLaVA, Kosmos-2) across visual grounding the second stage, language feedback recovery the third one, health VQA tasks the fourth, and hallucination analysis the final stage. Our key finding is that language feedback effectiveness is model-dependent: Gemini achieves +47.3% improvement in thermal conditions through iterative language feedback, while Qwen2-VL shows -5.1% degradation under the same protocol. We also identify the 'Thermal Paradox' where cropping strategies that improve RGB performance catastrophically fail in thermal imagery. Furthermore, BLIP-2 uniquely hallucinates more under degradation, making it unsuitable for emergency deployment

17.
medRxiv (Medicine) 2026-06-10

Development of an Open-Access Action Observation Video Library for Upper Limb Motor Rehabilitation

Background: Occupational therapists can improve stroke survivors hand and arm movement and participation in daily activities through action observation (AO). AO involves watching another persons hand or arm complete a movement or task. While research generally supports the use of AO with stroke survivors, there are limited AO videos are available to occupational therapists which makes applying AO challenging. Objective: The purpose of this work is to develop structured and widely accessible tool to support access to AO for stroke survivors, occupational therapists, and researchers. Methods: To develop an AO video library for stroke rehabilitation, functional and non-functional upper limb task deficits were first identified through clinical observations and clinician interviews to establish a prioritized list of daily activities. In collaboration with media production specialists, healthy adult volunteers were recruited and filmed performing these tasks from both first- and third-person perspectives. The recorded videos were then systematically edited, enhanced with instructional title slides, and distributed via a public YouTube channel for clinical application and a categorized digital repository for research purposes. Results: Initial assessments revealed a complete lack of familiarity, awareness, and utilization of AO resources among local occupational therapists, despite high perceived clinical utility. To address this gap, a final library of 150 tasks was established, resulting in the production of 419 finalized, standardized videos featuring six healthy volunteers. For clinical application, these videos were hosted on a free, public YouTube channel organized into 18 functional playlists, while a parallel set was structured into distinct movement categories for research repository storage. Conclusion: By providing a structured and highly accessible tool, this repository enables clinicians, researchers, and caregivers to readily implement evidence-based action observation interventions in both clinical and home settings.

18.
arXiv (CS.AI) 2026-06-16

Medical Heuristic Learning: An LLM-Driven Framework for Interpretable and Auditable Clinical Decision Rules

arXiv:2606.16337v1 Announce Type: new Abstract: Predictive modeling for clinical tabular data is central to clinical decision support and therefore requires not only strong predictive performance but also transparent decision logic. Although deep learning and tree-based ensemble methods can achieve high accuracy, their black-box nature remains a major obstacle to clinical deployment. This challenge is further compounded by common characteristics of medical data, including limited sample sizes, severe class imbalance, and feature evolution arising from changes in diagnostic criteria and clinical documentation. To address these issues, we propose Medical Heuristic Learning (MHL), an instantiation of the learning-beyond-gradients paradigm for clinical tabular prediction. Instead of relying on neural network weight updates, MHL uses a large language model (LLM)-driven workflow that integrates statistical probes, medical knowledge probes, rule synthesis, and code-level iterative refinement to optimize a deterministic and executable decision system. The resulting model is expressed not as opaque parameters, but as versioned pure-Python decision rules that are explicitly interpretable, fully auditable, and clinically grounded. MHL also supports continual learning by starting from previously validated rules and iteratively revising them using updated feature information under data drift or feature evolution. Comprehensive experiments on medical datasets show that MHL achieves performance comparable to state-of-the-art methods while maintaining strong behavior in small-sample and highly imbalanced settings. The results further indicate that this explicit rule update mechanism can help alleviate catastrophic forgetting under feature evolution. Overall, these findings suggest that non-gradient-based heuristic systems offer a transparent and adaptable alternative for high-stakes clinical decision support.

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

Auditing Discriminatory Patterns in Mortgage Lending Through Association Rules and Fair Binning

arXiv:2606.12435v1 Announce Type: cross Abstract: Mortgage lending in the United States exhibits persistent racial and gender disparities. We investigate whether standard data preprocessing steps, specifically attribute binning, amplify these disparities in downstream pattern mining. Using 103,481 cleaned mortgage applications from the HMDA 2023 dataset (Chicago metropolitan area), we build a three-stage pipeline: (1) a PySpark data cleaning and binning pipeline that implements both standard equal-frequency binning and the epsilon-biased fair binning algorithm from Asudeh et al. [1], (2) FP-Growth association rule mining that compares denial patterns under both binning regimes, and (3) K-Means clustering with a per-cluster disparate impact audit. Our standard binning shows 9.63% racial bias in income discretization, consistent with the 8-10% reported in prior work. Fair binning with seven race groups is infeasible at epsilon=0.03 and only succeeds at epsilon=0.08 with a Price of Fairness of 29.4%. FP-Growth reveals that high debt-to-income ratio is the dominant denial predictor (67.2% confidence, 2.81 lift), while racial bias does not appear as explicit high-support rules. However, K-Means clustering followed by a disparate impact audit flags 10 out of 45 cluster-group pairs, showing that Black applicants face significantly higher denial rates than White applicants even among financially similar groups.

20.
bioRxiv (Bioinfo) 2026-06-16

THEOBROMA: an aggregated open database of 1.13 million natural products with per-compound license auditing, three-tier classification, and stereochemistry-aware deduplication

Natural products remain one of the most productive sources of pharmacologically active compounds for drug discovery, yet the current open aggregator landscape attributes licenses at database rather than compound granularity, with consequences that have become tangible as the field grows. A recent relicensing event in one constituent source (the September 2024 transition of the Natural Products Atlas to CC BY-NC 4.0) demonstrates how database-level licensing propagates across an aggregate and motivates the per-compound audit framework presented here. The same peer cohort separately leaves classification provenance and stereoisomer-family relations coarser than either layer warrants. THEOBROMA, accessible at url{https://theobroma.l3s.uni-hannover.de}, integrates 1{,}133{,}004 natural products from 29 open sources under a per-compound license audit that resolves each compound's license tier across all attesting sources under a most-restrictive-wins rule, identifying 900{,}170 compounds (79.4%) under open-use licenses and exposing the per-source attestation chain and resolved tier through a dedicated audit endpoint and a query-time license filter. A three-tier classification stratifies 89.3% coverage into 35.1% curated, 43.9% high-confidence inferred, and 10.3% exploratory tiers, with 486{,}215 stereoisomer families preserved by full 27-character InChIKey deduplication and exposed via a dedicated texttt{/api/stereoisomers/} endpoint and a radial-family display. Per-compound license provenance is the primary differentiator. Classification stratification and stereoisomer-family exposure add finer-grained access to two related axes, supporting license-compatible virtual screening and isomer-specific bioactivity analysis at corpus scale. As an evolving open resource, THEOBROMA pairs continuous pipeline maintenance with interactive geographic, taxonomic, and chemical-space exploration.

21.
arXiv (quant-ph) 2026-06-15

Physics-Informed Variational Quantum Classifier for Phase Detection in Strongly Correlated Matter

arXiv:2606.14489v1 Announce Type: new Abstract: The characterisation of quantum phases in strongly correlated systems is a crucial milestone for the deployment of quantum sensors. In this work, we present a Physics-Informed Variational Quantum Classifier (VQC) designed to detect the topological phase transition between the Fermi polaron quasiparticle and the molecular bound state. Unlike conventional Machine Learning approaches, our quantum architecture is constructed via the Trotterised time-evolution of an effective Hamiltonian, ensuring that the learnable parameters correspond to interpretable physical quantities. We show that the VQC efficiently discovers the optimal interferometric protocol, specifically the evolution time and effective bath interactions required to maximise the visibility of Ramsey fringes, thereby clearly distinguishing the Bose-Einstein Condensate (BEC) and Bardeen-Cooper-Schrieffer (BCS) regimes. Furthermore, we report the validation of this classifier on the QRed superconducting quantum processor (BSC-CNS). Despite the intrinsic hardware noise and decoherence, the VQC preserves the relative ordering of the topological phases. We demonstrate that the physics-informed architecture achieves a linear gate complexity $\mathcal{O}(N)$, bypassing the exponential memory wall of classical simulation and ensuring scalability to many-body regimes.

22.
arXiv (CS.LG) 2026-06-17

Constrained Diffusion Models with Primal-Dual Inference

arXiv:2606.17192v1 Announce Type: new Abstract: This paper develops constrained diffusion models with primal-dual inference (PDI) to sample from optimal distributions of entropy-regularized optimization problems with average constraints. We formalize constrained sampling in the Lagrangian dual domain, where the optimal distribution takes the form of a Gibbs distribution indexed by the optimal dual variable. Rather than estimating this dual multiplier before sampling and freezing it throughout generation, PDI jointly infers the optimal primal distribution and its parametrizing dual variable. Each reverse diffusion step denoises using the score field associated with the current multiplier and then updates the multiplier through dual ascent using the estimated constraint violation of the denoised samples. To enable this conditional score field, we train a single dual-conditioned score network over the family of Gibbs distributions induced by the dual variables encountered during inference. We prove that the time average of the dual variables generated along the inference trajectory converges to a neighborhood of the dual optimum and bound the effect of residual dual mismatch on the terminal distribution through schedule-dependent stability factors. We evaluate PDI on constrained sampling from a mixture of Gaussians, wireless resource allocation, and portfolio management.

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

Qwen-RobotManip Technical Report: Alignment Unlocks Scale for Robotic Manipulation Foundation Models

Foundation models in language and multimodality achieve strong generalization by aligning heterogeneous data under a unified formulation and training at scale. In this report, we investigate whether this scaling recipe can be applied to robotic manipulation to achieve genuine generalization. This is challenging because, unlike text, manipulation data is heterogeneous by nature, expensive to collect, and narrow in diversity, making alignment and scale simultaneously difficult. We present Qwen-RobotManip, a generalizable Vision-Language-Action foundation model built on Qwen-VL. Qwen-RobotManip introduces a unified alignment framework across the representation, motion, and behavioral dimensions of manipulation, making large-scale multi-source training coherent rather than conflicting. This alignment capability in turn enables Qwen-RobotManip to absorb manipulation data at a scale that prior training regimes could not sustain. A human-to-robot synthesis pipeline converts egocentric hand demonstrations into robot trajectories across 15 platforms, and a rigorous curation pipeline harmonizes heterogeneous datasets. Using only open-source datasets and human videos without proprietary data collection, Qwen-RobotManip constructs a ~38,100-hour pretraining corpus and exhibits emergent generalization capabilities, including zero-shot instruction following, robustness to perturbations, reactive error recovery, and cross-embodiment transfer. We find that standard benchmarks fail to capture pretraining quality and instead adopt OOD settings including RoboCasa365, LIBERO-Plus, EBench, RoboTwin-Clean2Rand, RoboTwin-IF, and RoboTwin-XE. Qwen-RobotManip substantially outperforms prior state-of-the-art models, including $\pi$0.5, across all OOD settings, ranks 1st in RoboChallenge with a 20% relative improvement, and is validated on real-robot platforms including AgileX ALOHA, Franka, UR, and ARX.

24.
bioRxiv (Bioinfo) 2026-06-18

Trajectory inference of epithelial-centered neighborhood profiles reconstructs a pseudo-temporal continuum in idiopathic pulmonary fibrosis

Idiopathic pulmonary fibrosis (IPF) is characterized by complex lung architecture and spatially heterogeneous remodeling, which have hindered integrated analysis of cell-intrinsic activity and intercellular communication during disease progression. Here we profiled six IPF lung specimens comprising more than 630,000 cells using the Xenium 5k panel and developed an epithelial-centered neighborhood profiling framework based on the local cellular composition around each epithelial cell. This approach captured fibrosis-associated variation in epithelial niches without requiring predefined histological regions. Pseudo-temporal continuum inference of these profiles reconstructed a continuous axis that reflected the spatial progression of fibrotic remodeling from relatively preserved alveolar regions to fibrotic and airway-like remodeled regions. Within this spatial dataset, we mapped coordinated changes in epithelial states, local microenvironments, epithelial intracellular pathway activities, and directional interactions with neighboring cell types along the same axis. Our findings provide a spatial framework that generates testable hypotheses for progressive epithelial niche remodeling in IPF.

25.
arXiv (CS.CL) 2026-06-11

Mapping Scientific Literature with Large Language Models and Topic Modeling

Scientific literature is increasingly fragmented by disciplinary boundaries, specialized terminology, and potentially sparse keyword systems, making it difficult to capture the evolving structure of modern science. This study introduces a large language model (LLM)-driven framework for mapping scientific literature from a topic modeling perspective. The approach is demonstrated on a 20-year corpus of more than 1,500 engineering-related articles published in the Proceedings of the National Academy of Sciences (PNAS). A two-stage classification pipeline first assigns a primary thematic category to each article based on its abstract, followed by full-text analysis to identify secondary classifications that reveal latent cross-topic connections within the corpus. Unlike conventional topic models, the LLM-based framework produces semantically interpretable topics while maintaining strong quantitative performance. Comparative evaluation against established topic modeling methods shows higher topic diversity and lower overlap with competitive coherence metrics. Manual validation on a randomly sampled subset of abstracts yields an accuracy of 75.9%. Additional traditional natural language processing analyses confirm that the generated topics correspond to meaningful linguistic patterns in the corpus. A bipartite network linking primary and secondary classifications further reveals implicit thematic relationships that are not readily observable through abstracts or keyword systems alone. The findings indicate that the framework independently recovers much of the journal's editorial dual-classification structure without prior knowledge of its schema. Overall, the proposed approach offers a powerful tool for mapping science and identifying emerging cross-topic connections in research.