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

A Hybrid GNN-FEM Framework for Phase-Field Fracture Simulation. Physics-Preserving Hybridization for Generalizable Surrogate Modeling

arXiv:2606.19378v1 Announce Type: new Abstract: Scientific machine learning (SciML) has emerged as a promising approach for accelerating simulations of complex physical systems, yet achieving physically consistent and generalizable predictions for nonlinear, history-dependent problems remains a central challenge. In this study, we propose a hybrid GNN–FEM framework for efficient and generalizable phase-field fracture modeling. While phase-field approaches provide a robust variational framework for simulating complex crack evolution, their high computational cost limits practical applications because they require solving coupled, nonlinear, and history-dependent systems within an incremental finite element procedure. To address this challenge, a graph neural network surrogate is integrated into the conventional staggered scheme, replacing the phase-field update at each load increment while retaining the FEM-based displacement solver to enforce mechanical equilibrium and boundary conditions. By preserving the incremental solution structure, the framework remains consistent with history-dependent fracture evolution without requiring the surrogate to approximate the full solution trajectory. This selective surrogate strategy emphasizes the identification of a physically meaningful and incrementally structured learning target, rather than relying on brute-force data generation to learn the full fracture process. The proposed framework achieves strong generalization across varying geometries, loading conditions, material properties, and discretizations through dimensionless feature design, a graph-based formulation on mesh-based domains, and a physics-informed loss derived from the governing phase-field equation. Numerical experiments demonstrate that the hybrid approach reduces computational cost while maintaining accuracy compared with conventional FEM, and exhibits robust predictive performance across diverse problem settings.

02.
medRxiv (Medicine) 2026-06-22

Sequential Deep Learning to Predict Non-Central to Central Geographic Atrophy Progression from OCT Imaging

Purpose: To develop and validate a temporal deep learning framework for predicting geographic atrophy (GA) progression across multi-year horizons using longitudinal optical coherence tomography (OCT) sequences. Design: Retrospective longitudinal cohort study. Subjects, Participants, and/or Controls: A total of 91 patients with dry age-related macular degeneration (AMD) were identified from Wake Forest University School of Medicine (2013-2023), yielding 455 OCT volumes. Two prediction cohorts were defined: 32 patients with no GA (NGA) at baseline who subsequently developed GA, and 35 patients whose earliest GA manifestation was non-central GA (NCGA). Non-progressing patients served as negative controls. Methods: OCT B-scan volumes were encoded into visit-level feature representations using three pretrained architectures (ResNet-18, ResNet-50, ViT-B/16). Chronologically ordered visit embeddings, optionally augmented with inter-visit time intervals ({Delta}t), were processed through recurrent neural networks (RNN), long short-term memory networks (LSTM), and Transformer encoders to model longitudinal disease trajectories. Models were trained and evaluated independently for prediction horizons of 2, 3, 4, 5, and 6 years using patient-level stratified splits (80/20). Performance was assessed across five random seeds. Main Outcome Measures: Area under the receiver operating characteristic curve (ROC-AUC), F1-score, and accuracy for predicting two clinically critical transitions: NGA to GA onset and NCGA to central GA (CGA) involvement. Results: For NGA to GA prediction, models achieved ROC-AUC of 0.84-0.94 at 2-4 years and 1.00 at 5-6 years. For NCGA to CGA prediction, Transformer-based models achieved peak AUC of 0.95 at 4 years and 0.96 at 5 years. Longer input sequences (8 visits vs. 4 visits) consistently improved NCGA to CGA performance at extended horizons. Temporal interval encoding improved stability in several LSTM configurations.

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

Illumination-Robust Camera-Based Heart-Rate Estimation for Physiological Sensing in Robots

Physiological awareness is important for service, social, and assistive robots that interact with humans in everyday environments. Remote photoplethysmography (rPPG) enables non-contact heart-rate (HR) estimation from an RGB camera, making it a promising sensing modality for robot-mounted vision systems. However, illumination variation remains a major barrier to robust deployment. This paper presents an end-to-end spatial-temporal transformer framework for remote HR estimation on a new dataset with varied illumination. Our estimator integrates PRNet-based 3D face alignment, clip-level illumination augmentation, the Residual Temporal Standardization Module, and controlled hybrid temporal-frequency supervision. The training objective combines a Soft-Shifted Pearson waveform loss with a spectral Kullback-Leibler divergence loss, where a tuned weight ($\mathbf{\beta}$) controls the contribution of frequency-domain heart-rate guidance. Experiments on a static all-level mix protocol covering three illumination levels show that $\mathbf{\beta}=5$ provides the strongest result among the tested beta settings, achieving a best-run HR mean absolute error (MAE) of 0.79 bpm and an HR correlation of 0.982. Compared with the PhysFormer baseline evaluated on our dataset, our estimator reduces HR MAE by 93.6 %, while increasing HR correlation from 0.088 to 0.982, making it usable when illumination varies.

04.
arXiv (CS.CL) 2026-06-24

DREAM: Dense Retrieval Embeddings via Autoregressive Modeling

Dense retrieval embedding models are a fundamental component of modern retrieval-based AI systems. Most dense retrievers are trained with contrastive objectives, which require labeled positive and negative document pairs that are often costly and difficult to obtain. In this work, we investigate whether the autoregressive next-token prediction objective of a large language model (LLM) can provide supervision for dense retrieval. The intuition is simple: if a document contains information relevant to a query, conditioning on that document should make the target output easier for the LLM to predict. A key challenge is that the next-token prediction loss is computed inside the LLM, while the retriever is a separate embedding model. To address this challenge, we propose DREAM (Dense Retrieval Embeddings via Autoregressive Modeling), which injects retriever-generated query-document similarity scores into selected attention heads of a frozen LLM. During training, these scores determine how much attention each candidate document receives while the LLM predicts the target output. The resulting prediction loss provides gradients for retriever training through the attention mechanism. We evaluate DREAM on retrieval benchmarks BEIR and RTEB using embedding backbones ranging from 0.5B to 3B parameters. DREAM consistently outperforms existing baselines across different model scales. These results demonstrate that DREAM provides a promising approach for training dense retrievers through autoregressive modeling.

05.
arXiv (CS.CL) 2026-06-18

STARE: Surprisal-Guided Token-Level Advantage Reweighting for Policy Entropy Stability

Reinforcement Learning with Verifiable Rewards algorithms like GRPO have emerged as the dominant post-training paradigm for complex reasoning in LLMs, yet commonly suffer from policy entropy collapse during training. We conduct a first-order gradient analysis of token-level entropy dynamics under GRPO and identify a token-level credit assignment mismatch: the per-token entropy variation decomposes into the product of the trajectory-level advantage and an entropy sensitivity function over the next-token distribution, yielding an advantage-surprisal four-quadrant structure and a near-criticality property. Motivated by it, we propose STARE (Surprisal-guided Token-level Advantage Reweighting for policy Entropy stability), which identifies entropy-critical token subsets via batch-internal surprisal quantiles, selectively reweights their effective advantages, and incorporates a target-entropy closed-loop gate for stable entropy regulation. Across model scales from 1.5B to 32B and three task families (Short CoT, Long CoT, and Multi-Turn Tool Use), STARE sustains stable RL training over thousands of steps while maintaining policy entropy within the target band. On AIME24 and AIME25, STARE outperforms DAPO and other competitive baselines by 4%-8% in average accuracy, with reflection tokens and response length growing in tandem, indicating sustained exploration-exploitation balance that further unlocks RL training potential.Code is available at https://github.com/hp-luo/STARE.

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

How Fragile Are Training-Free AI-Generated Image Detectors? A Controlled Audit of Score Direction, Preprocessing, and Compression

Training-free detectors of AI-generated images promise generator-agnostic deployment without classifier training, yet their reported numbers are rarely compared under a single controlled protocol. We audit two representative training-free scores – an autoencoder-reconstruction score (AEROBLADE-style) and a noise-perturbation feature-similarity score (RIGID-style) – plus a naive feature-kNN control, on a common 1,500-image GenImage-derived benchmark spanning seven generators and JPEG compression at quality 70 and 50. The audit yields three cautionary findings. (i) Implementation details masquerade as method differences: replacing the LPIPS backbone (AlexNet -> VGG-16) changes overall AUROC by +0.085, and switching between resize-to-512 and native-resolution preprocessing flips per-generator conclusions by up to 0.38 AUROC. (ii) Score direction is not a property of the method but of its hyperparameters: the RIGID-style score is inverted (AUROC < 0.5) on SD1.5 and Wukong at noise level sigma=0.05, recovers to >0.5 for every generator at sigma=0.01, and collapses to 0.15 at sigma=0.3. (iii) Dataset format bias inflates robustness claims: without unified re-encoding, AUROC under JPEG-50 exceeds the clean condition for the AlexNet-backbone reconstruction score; after bias correction the residual anomaly localizes to a single generator (BigGAN). The audited scores have complementary per-generator failure sets, but naive z-score fusion does not beat the best single score, indicating that exploiting complementarity requires direction-aware combination.

07.
arXiv (CS.CL) 2026-06-18

ScholaWrite: A Dataset of End-to-End Scholarly Writing Process

Writing is a cognitively demanding activity that requires constant decision-making, heavy reliance on working memory, and frequent shifts between tasks of different goals. To build writing assistants that truly align with writers' cognition, we must capture and decode the complete thought process behind how writers transform ideas into final texts. We present ScholaWrite, the first dataset of end-to-end scholarly writing, tracing the multi-month journey from initial drafts to final manuscripts. We contribute three key advances: (1) a Chrome extension that unobtrusively records keystrokes on Overleaf, enabling the collection of realistic, in-situ writing data; (2) a novel corpus of full scholarly manuscripts, enriched with fine-grained annotations of cognitive writing intentions. The dataset includes \LaTeX-based edits from five computer science preprints, capturing nearly 62K text changes over four months; and (3) analyses and insights into the micro-dynamics of scholarly writing, highlighting gaps between human writing processes and the current capabilities of large language models (LLMs) in providing meaningful assistance. ScholaWrite underscores the value of capturing end-to-end writing data to develop future writing assistants that support, not replace, the cognitive work of scientists.

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

Surprise-Guided MergeSort: Budget-Efficient Human-in-the-Loop Ranking via Adaptive Comparison Scheduling

arXiv:2606.15623v1 Announce Type: cross Abstract: Pairwise comparison is the gold standard for subjective ranking tasks; however, exhaustive annotation requires a massive number of human comparisons ($O(n^2)$). While sorting-based methods have reduced this burden to $O(n\log n)$, they still require expensive human judgment for every single comparison. To further improve annotation efficiency, we propose leveraging a Vision-Language Model (VLM) not as an annotator replacement, but as a question prioritizer to identify which comparisons genuinely require human judgment. The proposed Surprise-Guided MergeSort (SGS) framework achieves this through three integrated components: (1) a bottom-up MergeSort scheduler that structures comparisons and exploits transitivity, (2) a composite Surprise Scorer – combining position-bias-cancelled VLM confidence, Elo gap, and vote entropy – to quantify comparison ambiguity, and (3) an adaptive budget allocator that routes high-surprise pairs to humans while automating low-surprise pairs via transitivity inference. Validation was conducted on six diverse benchmarks spanning text similarity (STS-B, BIOSSES, SICKR-STS) and image quality assessment (KonIQ-10k, TID2013, LIVE Challenge). SGS effectively identified and skipped up to 535 non-informative comparisons per session. Consequently, it achieved Kendall's $\tau{\times}100$ improvements of $+6$ to $+12$ over Active Elo under the same total budget. These results demonstrate that combining VLM-guided surprise metrics with algorithmic sorting provides a generally consistent accuracy-efficiency trade-off across diverse domains.

09.
arXiv (CS.CL) 2026-06-18

PatchWorld: Gradient-Free Optimization of Executable World Models

Text-agent environments are typically modeled as partially observable Markov decision processes (POMDPs), assuming that the simulator's latent state and transition dynamics are hidden from the agent. Yet little work has examined whether executable code can be induced to serve as a world model for prediction and planning under partial observability. We introduce PatchWorld, a gradient-free framework that turns offline trajectories into executable Python world models through counterexample-guided code repair. Instead of predicting the next observation with a black-box model, PatchWorld induces symbolic belief-state programs whose action updates can be inspected, replayed, and locally patched. Across seven AgentGym environments, PatchWorld-Simple achieves the highest code-based planning score among evaluated methods, reaching 76.4\% macro success in live one-step lookahead while invoking no LLM calls inside the world-model prediction module itself. We further find that a human-specified residual-memory bias improves surface observation fidelity but weakens decision utility. This exposes a tradeoff in executable world models, since improving observation fidelity can come at the expense of action-discriminative dynamics, and vice versa. Code is available at https://github.com/HKBU-KnowComp/PatchWorld.

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

Petrov-Galerkin Variational Physics-Informed Neural Network Framework for Two-Dimensional Singularly Perturbed Problems

arXiv:2606.16510v1 Announce Type: cross Abstract: This study proposes a Petrov-Galerkin based Variational Physics-Informed Neural Network (VPINN) for efficiently solving two-dimensional singularly perturbed problems (SPPs) with one and two small perturbation parameters. The approach employs neural networks to construct the trial solution space, while tensor-product hat functions are adopted as test functions to enforce the variational form. To accurately resolve of sharp boundary layers, the variational form is implemented using a Petrov-Galerkin formulation. Dirichlet boundary conditions are imposed directly, while the source terms are computed using automatic differentiation. Computational experiments on standard two-dimensional problems demonstrate that the proposed method achieves high accuracy in both the maximum and L_2 norms. These results confirm the efficiency and robustness of the Petrov-Galerkin VPINN approach in accurately capturing the multiscale features of two-dimensional SPPs.

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

Protein Representation Learning with Secondary-Structure and Energy-Filtered Hydrogen-Bond Graphs

arXiv:2606.19374v1 Announce Type: cross Abstract: Graph-based representations are widely used in protein modeling, yet many existing approaches rely primarily on sequence adjacency or geometric proximity, which only partially reflect the principles governing protein folding. Proteins instead adopt complex three-dimensional conformations organized around secondary structure elements, such as $\alpha$-helices and $\beta$-sheets, which encode recurring local motifs and stabilizing hydrogen-bond interactions. In this work, we introduce a secondary-structure-aware graph neural network for protein representation learning. Residue-level node representations are augmented with secondary structure assignments, and graph edges are constructed from hydrogen-bond interactions filtered by their energetic strength. This design enables the model to capture both local structural context and long-range couplings that are central to protein stability and function. We evaluate the proposed approach on commonly used protein benchmarks and observe consistent improvements over existing graph-based methods. In addition, the resulting graph representations offer enhanced biological interpretability, as the learned connectivity aligns with established structural motifs. These findings suggest that incorporating secondary structure and energy-filtered hydrogen-bond topology provides an effective inductive bias for protein representation learning. The code is released at https://github.com/mohamedmohamed2021/SSProNet

12.
arXiv (CS.AI) 2026-06-24

Promise and challenges of heart chamber segmentation from non-contrast CT scans using contrastive unpaired image translation: a feasibility study

arXiv:2606.23879v1 Announce Type: cross Abstract: Purpose: To evaluate the feasibility and challenges of heart chamber segmentation from non-contrast CT scans using contrastive unpaired image translation and deep learning-based segmentation. Approach: We developed ChameleonNet, a framework utilizing the Contrastive Unpaired Translation (CUT) network with decoupled contrastive learning (DCL) loss to synthesize non-contrast CT from contrast CT scans. Using annotations of four heart chambers (left atrium (LA), left ventricle (LV), right atrium (RA), and right ventricle (RV)) from contrast scans, we trained a Hausdorff distance loss-enhanced nnU-Net on synthesized non-contrast images. The translation model was trained with 35,538 contrast-enhanced and 37,197 non-contrast CT slices. The segmentation model was trained with 292 synthesized non-contrast scans. Performance was evaluated using Dice similarity coefficient (DSC) and 95th Hausdorff distance (HD95) on 36 synthesized non-contrast scans, and volume agreement on 36 real non-contrast CT scans was assessed using Pearson correlation, mean absolute percentage error (MAPE), and mean percentage error (MPE). Results: The segmentation model achieved DSC of 0.94 (0.01), 0.91 (0.04), 0.92 (0.03), 0.93 (0.02), and HD95 of 3.63 (1.49), 5.74 (4.08), 5.18 (1.77), 5.51 (3.21) mm on synthesized non-contrast images for LA, LV, RA, and RV, respectively. On real non-contrast CT scans, Pearson correlations were 0.93, 0.82, 0.87, and 0.89 (all p

13.
arXiv (CS.CV) 2026-06-11

Performance Analysis of YOLOv11 and YOLOv8 for Mixed Traffic Object Detection under Adverse Weather Conditions in Developing Countries

In modern vehicular systems, robust performance under harsh conditions has become a critical problem of autonomous driving. Our study delivers a comprehensive evaluation of the newest iteration of the YOLO series, which is YOLOv11 Nano architecture benchmarked against the widely adopted YOLOv8 Nano as a baseline on a custom fused dataset that combines the Indian Driving Dataset (IDD) [1] and Berkeley Deep Drive Dataset (BDD100K) [2]. We have analyzed the trade-offs among detection accuracy, inference speed, and computational efficiency in high-entropy scenarios involving dense mixed traffic, rain, and low-light conditions. Specifically, YOLOv11n achieves a mean Average Precision (mAP@50) of 46.6%, with a notable 3.2% improvement in Precision over the baseline, effectively reducing false positives in cluttered scenes. Furthermore, the proposed model exhibits enhanced energy efficiency, requiring 22% fewer FLOPs (6.3G vs. 8.1G) while maintaining real-time inference speed of 70.9 FPS on a Tesla T4 GPU, offering an optimal trade-off for safety-critical edge deployment.

14.
arXiv (CS.CL) 2026-06-15

MoDiCoL: A Modular Diagnostic Continual Learning Dataset for Robust Speech Recognition

Modern Automatic Speech Recognition (ASR) systems have made remarkable progress on standard benchmarks, yet performance gaps have emerged under real-world distribution shifts, caused by recording conditions, accents, speech impairments, and noise. Existing datasets and benchmarks typically isolate these factors, which overlooks their co-occurrence in real-world applications. In this paper, we argue that model robustness can be treated as a dynamic capability that continually develops, and we introduce MoDiCoL, a Modular Diagnostic Continual Learning dataset designed for controlled analysis of linguistic content, speaker characteristics, and acoustic environments. Furthermore, we propose a real-world-inspired continual learning curriculum to simulate incremental updates and study how robustness is acquired, transferred, and forgotten. We evaluate three continual learning strategies and provide detailed insights into robustness under evolving conditions.

15.
arXiv (CS.CV) 2026-06-16

ReportQA: QA-Based Radiology Report Evaluation

Radiology report evaluation is essential for advancing automated report generation. Natural language generation metrics have limited clinical relevance. Clinical efficacy (CE) metrics evaluate important medical findings, but focus mainly on presence and cover only a limited set of entities. Due to heavy reliance on manual annotations, it is difficult for CE metrics to extend clinical entities or attributes. In clinical practice, radiology reports serve as a medium for information transfer. Clinicians use them to perform downstream diagnostic tasks without directly inspecting images. Based on this insight, we propose ReportQA, a clinical-related and flexible radiology report evaluation framework, supporting detailed quantitative analysis of radiology report generation systems. We first collect datasets covering multiple imaging modalities and anatomical regions. We then construct knowledge trees of clinical entities and attributes with radiologist guidance, and use large language models (LLMs) to extract structured information from raw reports. Next, we generate QA pairs from predefined templates and apply quality control through self-filtering and report-based filtering. During evaluation, the report is treated as context, and an LLM acts as a judge model to answer the QA pairs. Based on the resulting QA accuracy, we introduce QAScore metric. Compared with existing metrics, QAScore shows better alignment with radiologist judgments. Experiments on multiple state-of-the-art vision-language models reveal that current report-based inference paradigms struggle to learn fine-grained clinical representations and exhibit strong negative prior biases. In contrast, question-driven inference provides a more effective alternative. For reproducibility and extensibility, we release the knowledge trees, structured reports, and QA pairs, along with the pipeline code for QA construction and evaluation.

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

Holographic Memory for Zero-Shot Compositional Reasoning in Knowledge Graphs: A Mechanistic Study of Where and Why It Fails

Authors:

arXiv:2606.24948v1 Announce Type: cross Abstract: Knowledge graph embedding (KGE) models predict single-hop links well but have no mechanism for zero-shot compositional queries: multi-hop questions whose relation chains never appeared during training. Holographic Reduced Representations (HRR), which bind and unbind symbols via circular convolution, are a theoretically attractive candidate, since binding is approximately invertible and associative. We test whether this promise holds. We study two holographic memory variants, real-valued HRR and phase-only Fourier HRR (FHRR), each with a modern Hopfield cleanup, on FB15k-237 over five seeds. Four findings follow. First, both are competitive single-hop retrievers (filtered MRR 0.358 +/- 0.002 for HRR, 0.350 +/- 0.021 for FHRR). Second, neither composes zero-shot: accuracy stays at chance across all cleanup temperatures. Third, the main contribution, we localise the failure mechanistically. A hop-1 probe shows the memory recovers the correct intermediate entity with high fidelity (MRR 0.896 +/- 0.002 for HRR), yet composition still fails even with a verified-correct intermediate. A second probe shows why: posing the ground-truth second-hop fact as a standalone atomic query, bypassing composition entirely, already recovers it at only 0.26 to 0.48x average atomic accuracy, uniformly across relation fan-out. The bottleneck is not the bind-unbind algebra or the cleanup; it is that facts compositional chains pass through are intrinsically harder for the superposed memory to retrieve, a capacity and interference effect present already at a single hop. Fourth, we prove (Lemma 4.1) that FHRR's softmax cleanup is not phase-equivariant, compounding the primary failure on the minority of chains where hop-1 itself errs. Fixing zero-shot composition requires improving retrieval capacity under superposition, not just redesigning the cleanup.

17.
PLOS Computational Biology 2026-06-12

Stage-dependent role of NEK7 in the inactive-to-active conformational transition of NLRP3 monomer

Authors:

by Jin Peng, Wenjian Li, Hao Wang, Xiaohui Chen, Manjie Zhang, Bin Sun The NLRP3 inflammasome is a multiprotein complex that primes cytokine production in the innate immune system. The inflammasome activation involves the cage-to-disk transition of NLRP3 oligomers, facilitated by the co-factor NEK7 protein. While NEK7’s role in promoting cage disassembly has been reported, its involvement in the large conformational changes of the NLRP3 monomer during activation remains elusive. Here, by using multi-scale simulations, we uncovered a stage-dependent role of NEK7 in the inactive-to-active transition. In the early stage, NEK7 reshapes the dynamics of the highly unstable inactive NLRP3 monomer to resemble active state, priming the conformational transition. In the middle stage, NEK7 impedes progression by populating an intermediate state farther from the active conformation than the NEK7-free counterpart, and structures in this state exhibit reduced allosteric potential toward activation. In the late stage, NEK7 has negligible impact, as the active conformation remains inherently isolated by a high energy barrier regardless of NEK7 presence. This highlights the critical role of oligomeric assembly in enabling monomeric NLRP3 to complete its conformational transition, in agreement with experiment observations. Our work suggests a multilayered activation mechanism where oligomer-level assembly and monomeric conformational changes are coupled, providing new mechanistic insights into this physiologically essential macromolecular process.

18.
Nature (Science) 2026-06-24

Zero-shot design of drug-binding proteins via neural iterative selection−expansion

Authors:

The design of proteins that bind to small molecules has been challenging because it requires simultaneous optimization of the protein sequence, protein structure and ligand conformation1–7. Current deep-learning algorithms have struggled to navigate this landscape, precluding the zero-shot design of binders. Here we show that by combining two neural networks in an iterative design algorithm, small-molecule binding proteins can be created from scratch with high accuracy. We trained a graph neural network—ligand-aware sequence engineering message-passing neural network (LASErMPNN)—to design&nbsp;compatible protein sequences for an input&nbsp;protein backbone and docked ligand. We paired &nbsp;LASErMPNN with a structure predictor that models a three-dimensional protein–ligand complex for an input protein sequence and ligand identity. The closed-loop iteration of these reciprocal networks optimized sequence–structure–ligand compatibility, and outperformed a comparable design loop using a physics-based energy function. We used our strategy, termed neural iterative selection–expansion (NISE),&nbsp;to design proteins that, using different folds, specifically bind to two chemically distinct small-molecule drugs, exatecan and apixaban, with success rates of 100% and 83%, respectively. The tightest NISE binders had nanomolar-to-picomolar affinities, surpassing those of the next-leading method by 70-fold for exatecan and nearly 10,000-fold for apixaban. LASErMPNN then suggested two amino-acid substitutions that improved the affinity of the&nbsp;tightest&nbsp;exatecan binder by 100-fold without any experimental input. The optimized binder protected the labile lactone ring of exatecan from hydrolysis for days. Our work describes a general recipe for using neural networks to automate the design of small-molecule binding proteins for applications in drug delivery, sensing and catalysis. &nbsp;By pairing two neural networks in an iterative optimization algorithm, small-molecule binding proteins can be designed from scratch with high accuracy, affinity&nbsp;and success rates, showing promise for applications in&nbsp;drug delivery and sequestration.

19.
bioRxiv (Bioinfo) 2026-06-11

DLDN-Bench: A Benchmark Framework for Deep Learning de Novo Peptide Sequencing in Proteomics

De novo peptide sequencing is an essential approach for analyzing mass spectrometry data because it enables the identification of novel peptides without relying on protein sequence databases. Recent advances in deep learning have substantially improved the performance of de novo sequencing methods, but the rapid emergence of new models has led to heterogeneous evaluation practices and limited comparability. To address this, we introduce DLDN-Bench, a benchmark framework including a set of benchmark datasets derived from human muscle biopsy mass spectrometry data retrieved from PRIDE and annotated through consensus across multiple widely used database search engines. Using these datasets, we systematically benchmark recent deep learning-based de novo sequencing tools alongside traditional approaches. Performance is assessed using established metrics, including precision and coverage relative to a pseudo-ground truth defined by cross-engine agreement. To demonstrate the utility of DLDN-Bench, we benchmark four recent deep learning models and make all results publicly available. This benchmark framework provides a standardized basis for comparing state-of-the-art methods and offers an extensible resource for evaluating future tools in de novo peptide sequencing.

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

uva-irlab-conv at SemEval-2026 Task 8: Multi-Turn RAG with Learned Sparse Retrieval and Listwise Reranking

This report describes our participation in SemEval-2026 Task 8 on multi-turn retrieval and question answering. The task evaluates conversational systems across four domains (finance, cloud documentation, government, Wikipedia), and includes unanswerable queries where the available collection does not contain sufficient evidence to produce a complete response. We propose a multi-turn retrieval-augmented generation pipeline that combines learned sparse retrieval with LLM-based reranking and generation. Using sparse retrieval as the primary retrieval method, we leverage its strong generalization across domains. In addition, we make use of the long-context capabilities of LLMs for conversational query rewriting, pointwise and listwise reranking, and generating the final response, each conditioned on the full conversational history. This multi-step design enables effective integration of conversational context throughout retrieval and generation, improving robustness across domains.

21.
arXiv (CS.LG) 2026-06-11

Least-Action-Guided Diffusion for Physical Extrapolation

arXiv:2606.11277v1 Announce Type: new Abstract: Reliable extrapolation remains a central challenge for generative models in computational physics, because models trained over finite ranges of time, parameters, or geometries may produce physically inconsistent predictions outside the training distribution. We introduce a least-action-principle-guided diffusion, LAPG, a framework that promotes physical consistency during inference rather than relying solely on constraints imposed during training. The method combines a conditional score-based diffusion model with an action-derived physical guidance score. In the first stage, the learned score model generates an in-distribution proposal; in the second, an action-based variational prior refines this proposal toward the target out-of-distribution condition. This formulation turns the principle of least action into a differentiable inference-time correction mechanism and provides an alternative to pointwise residual penalties that often require empirical loss balancing. We evaluate LAPG on representative ordinary- and partial-differential-equation systems, including free fall, conservative and dissipative spring-mass dynamics, interacting point vortices, and potential flow over parameterized airfoils. In temporal, parameter, and geometric extrapolation tests, LAPG reduces phase drift, preserves dissipative decay, captures vortex motion, and improves the lift response of airfoil flows compared with training-time physics-informed baselines.

22.
arXiv (CS.LG) 2026-06-11

Modelling magnetic material properties with uncertainty-aware neural networks

arXiv:2606.11870v1 Announce Type: cross Abstract: Machine learning is increasingly applied to accelerate the discovery of novel materials by exploring large compositional and structural design spaces. Yet, the scarcity of high-quality data and the frequent need for out-of-distribution prediction introduce substantial uncertainty, making the assessment of model reliability essential. In this work, we investigate uncertainty quantification as a means to evaluate model confidence in the context of permanent magnet research. In a first study, we benchmark classical and modern machine learning models for predicting intrinsic magnetic properties, focusing on the quality of their uncertainty estimates. We apply Gaussian negative log-likelihood loss and dropout-based Bayesian approximation as practical strategies for estimating predictive uncertainty. In a second study, we transfer these architectural features for uncertainty estimation to a more complex task: predicting coercivity from microstructural information using a graph neural network. Together, these studies demonstrate that uncertainty quantification not only enhances the trustworthiness of predictions but is also transferable across different modeling tasks.

23.
arXiv (quant-ph) 2026-06-11

Rolling Stock Planning Using the Quantum Approximate Optimization Algorithm

arXiv:2606.11383v1 Announce Type: new Abstract: Rolling stock planning is a complex optimization problem in railway management that involves assigning physical trains to scheduled trips while minimizing operational costs. In this work, we address a specific instance of this problem featuring 190 trips over two days, subject to constraints such as mandatory maintenance stops. We reformulate the problem as a Maximum-Weight Independent Set (MWIS) problem on a graph where nodes represent feasible train cycles. To handle the computational complexity of the large search space, we propose a hybrid divide-and-conquer algorithm. This approach iteratively selects subgraphs and solves the MWIS problem using various solvers, including exact classical methods and the Quantum Approximate Optimization Algorithm (QAOA). We evaluate the algorithm's performance by comparing these methods and analyzing the scaling with respect to subgraph size, with QAOA assessed through both classical simulation and execution on a quantum device (IQM Emerald). Our results indicate that increasing the subgraph size generally improves solution quality, demonstrating that the hybrid framework can effectively bridge the gap between polynomial-time approximate solvers and exponential-time exact methods.

24.
arXiv (CS.LG) 2026-06-16

From Physics to Representation: Audio Learning with Synthetic Pre-training via Procedural Generation

arXiv:2606.14791v1 Announce Type: cross Abstract: Self-supervised learning advances audio representation for multimedia analysis. However, prevailing data-centric approaches rely on massive real-world corpora, increasing training costs, curation burdens, and privacy barriers. To address this, we present AudioPG, a procedural synthesis framework eliminating real audio recordings during pre-training. AudioPG trains a Transformer-based masked autoencoder on waveforms generated on-the-fly from basic acoustic primitives and composition rules. The encoder transfers effectively to real audio benchmarks, achieving 90.60% accuracy on ESC-50, 0.546 mAP on FSD50K, 88.17% on UrbanSound8K, and 97.03% on Speech Commands V2. Notably, pre-training completes in under 20 minutes on a single GPU. Latent space analysis reveals physical factors, including fundamental frequency and relative intensity, emerge in orthogonal subspaces, making representations linearly decodable. These results establish procedural synthesis as an efficient, interpretable pre-training signal when large-scale corpora are unavailable. Our code is available at: https://github.com/Freyliu0516/audioPG.

25.
arXiv (CS.AI) 2026-06-25

SycoEval-EM: Sycophancy Evaluation of Large Language Models in Simulated Clinical Encounters for Emergency Care

arXiv:2601.16529v3 Announce Type: replace Abstract: Large language models (LLMs) deployed in clinical decision support may acquiesce to patient requests for care that conflicts with evidence-based guidelines. We developed SycoEval-EM, a multi-agent simulation framework to evaluate LLM robustness to adversarial patient persuasion in emergency medicine. Across 19 contemporary LLMs and 1,425 simulated clinical encounters spanning three Choosing Wisely scenarios, acquiescence rates ranged from 0% to 100%, revealing a bimodal distribution. Seven models maintained near-perfect guideline adherence, while six acquiesced in the majority of encounters. Vulnerability varied substantially across clinical scenarios. Acquiescence was highest for CT imaging requests, intermediate for antibiotic prescriptions for sinusitis, and lowest for opioid prescriptions for acute back pain. Model scale, recency, and performance on static medical benchmarks did not consistently predict robustness. All five persuasion tactics produced similar acquiescence rates, with no statistically significant differences after correction for multiple comparisons, suggesting a generalized susceptibility rather than tactic-specific weaknesses. LLM-as-judge evaluation was validated against two independent physician raters across 95 matched conversations and demonstrated near-perfect agreement for the primary outcome of acquiescence (Cohens kappa = 0.957). These findings indicate that static medical benchmarks are insufficient to predict safety performance under sustained social pressure and support incorporating multi-turn adversarial testing into clinical AI evaluation. Notably, two models achieved perfect guideline adherence across all encounters, demonstrating that robustness to patient pressure is attainable without sacrificing effective clinical communication.