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

CheckMIABench: Firm Foundations For Membership Inference Attacks on Language Models

arXiv:2606.17464v1 Announce Type: new Abstract: Membership inference attacks (MIAs) are a canonical way to assess a machine learning model's privacy properties. Although several attempts have been made to evaluate MIAs on language models, the extant literature has suffered numerous difficulties in constructing clean evaluations to test new techniques. In particular, subtle distribution shifts between member and non-member sets can undermine the statistical validity of MIAs; recent work has underscored this by showing that "blind" methods with no access to the underlying model can perform far better than published methods on the same benchmarks. This paper constructs a benchmark for principled evaluation of MIAs against LLMs, by leveraging the insight that training data before and after a fixed point during training are drawn from the same distribution. Therefore, all open-source models with intermediate checkpoints and public training data can be converted into MIA testbeds. We apply our framework to a half-dozen published attacks on the Pythia and OLMo family of models, from 70M to 7B parameters. To facilitate further privacy research, we open-source a modular library for designing and implementing attacks in this setting: https://github.com/safr-ai-lab/pandora_llm.

02.
Nature (Science) 2026-06-10

Measurement of reactor neutrino oscillation with the first JUNO data

Neutrino oscillations (see refs. 1,2 and references therein), a quantum effect manifesting at macroscopic scales, are governed by lepton flavour mixing angles and neutrino mass-squared differences3 that are fundamental parameters of particle physics, representing phenomena beyond the Standard Model. Precision measurements of these parameters are essential for testing the completeness of the three-flavour framework, determining the mass ordering of neutrinos and probing possible new physics. The Jiangmen Underground Neutrino Observatory (JUNO)4 is a 20-ktonne liquid-scintillator detector located 52.5 km from multiple reactor cores, designed to resolve the interference pattern of reactor neutrinos with sub-percent precision5,6. Here we report, using the first 59.1 days of data collected since detector completion in August 2025, the first simultaneous high-precision determination of two neutrino oscillation parameters, $${\sin }^{2}{\theta }_{12}=0.3092\,\pm \,0.0087$$ and $$\Delta {m}_{21}^{2}=(7.50\,\pm \,0.12)\times 1{0}^{-5}\,{\mathrm{eV}}^{2}$$ for the normal mass ordering scenario, improving the precision by a factor of 1.6 relative to the combination of all previous measurements. These results advance the basic understanding of neutrinos, validate the design of the detector and indicate the readiness of JUNO for resolving the neutrino mass ordering with a larger dataset. The rapid achievement with a short exposure highlights the potential of JUNO to push the frontiers of precision neutrino physics and paves the way for its broad scientific programme. The first data of the Jiangmen Underground Neutrino Observatory deliver high-precision neutrino oscillation parameters, improving measurements and demonstrating readiness to determine neutrino mass ordering.

03.
arXiv (CS.LG) 2026-06-15

High-Frequency Pricing at Scale for E-Commerce

arXiv:2606.13741v1 Announce Type: new Abstract: This paper presents the design, development, and implementation of a specialized forecast-then-optimize algorithmic pricing tool for sales campaigns in fashion e-commerce. Sales events present unique challenges for pricing including volatile demand patterns, rapid pricing decisions, and the need to balance short-term revenue with long-term profitability. We describe our approach combining daily-resolution demand forecasting using gradient-boosted trees with a multi-objective optimization framework that maximizes both long-term profit and net merchandise value for more than 5 million articles. Our solution addresses key limitations of existing weekly-granularity systems by implementing a forecast-then-optimize architecture that reduces pricing decision time from hours to minutes. We validate our approach through 23 A/B tests across 12 markets during 2023-2024 sales campaigns at Zalando, one of Europe's leading online fashion retailers. Experimental results demonstrate that the new pricing system achieves approximately 6% higher profit while maintaining equivalent performance on sales and revenue compared to the previous manual-algorithmic hybrid approach. Based on these results, the algorithm was successfully deployed to production and now handles the majority of algorithmic pricing decisions for sales campaigns at the company.

04.
PLOS Medicine 2026-05-26

Requiring code sharing to strengthen transparency and trust in research

by Helen Lumbard, Lauren Cadwallader, Devin Soper, on behalf of the PLOS Medicine Staff Editors PLOS Medicine has always championed open science and data transparency. Now, recognizing that code is as essential a research artifact as the data it analyzes, we are strengthening our code sharing policy to further ensure reproducibility and trust in the scientific record. Recognizing that code is as essential a research artifact as the data it analyzes, this Editorial outlines how PLOS Medicine is strengthening its code sharing policy to further ensure reproducibility and trust in the scientific record.

05.
arXiv (CS.LG) 2026-06-15

SpikF-GO: Spiking Fourier Graph Operators for Multivariate Time Series Forecasting

arXiv:2606.13901v1 Announce Type: new Abstract: Spiking Neural Networks (SNNs) have emerged as an energy-efficient alternative to conventional neural networks, demonstrating strong performance in computer vision and robotics. More recently, SNNs have been applied to time series forecasting (TSF), with methods exploring spiking temporal backbones, spike-compatible positional encodings, Fourier-domain processing, and redesigned neuron dynamics. However, existing SNN forecasting approaches process variables independently, lacking explicit mechanisms for modeling inter-variable dependencies. This is a critical limitation in multivariate settings, where cross-variable correlations carry substantial predictive information. We propose Spiking Fourier Graph Operators (SpikF-GO), which addresses this gap by combining a hypervariate graph formulation in which every scalar observation becomes a graph node with spike-driven spectral processing. SpikF-GO introduces a Hard Concrete frequency gate for learnable sparse frequency selection and a Complex LIF gate that applies independent spiking neurons to real and imaginary Fourier components, preserving binary, event-driven computation throughout the spectral domain. We further present a variant incorporating Central Pattern Generator-based positional encodings for stronger long-range temporal modeling. Evaluated on eight benchmarks under a unified experimental protocol, SpikF-GO achieves the best average rank among all SNN methods and outperforms its ANN counterpart, FourierGNN, at reduced energy cost. SpikF-GO maintains competitive accuracy even at substantially smaller embedding dimensions, thereby achieving significant energy reductions. To our knowledge, this is among the first works to bring graph-based multivariate modeling into the spiking domain for TSF and the first to provide a unified comparison across SNN forecasting architectures under a common experimental protocol.

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

Reverse Flow Matching: A Unified Framework for Online Reinforcement Learning with Diffusion and Flow Policies

arXiv:2601.08136v2 Announce Type: replace Abstract: Diffusion and flow policies are gaining prominence in online reinforcement learning (RL) due to their expressive power, yet training them efficiently remains a critical challenge. A fundamental difficulty that distinguishes online RL from standard generative modeling is the lack of direct samples from the target Boltzmann distribution defined by the Q-function. To address this, two seemingly distinct families of methods have been proposed for diffusion policies: a noise-expectation family, which uses a weighted average of noise as the training target, and a gradient-expectation family, which employs a weighted average of Q-function gradients. However, it remains unclear how these objectives are formally related, or whether they can be synthesized into a more general formulation. In this paper, we propose a unified framework, reverse flow matching (RFM), which rigorously addresses the problem of training diffusion and flow models without direct target samples. By adopting a reverse inferential perspective, we formulate the training target as a posterior mean estimation problem given an intermediate noisy sample. Crucially, we introduce Langevin Stein operators to construct zero-mean control variates, deriving a general class of estimators that share the same expectation. We show that existing noise-expectation and gradient-expectation methods are simply two specific instances within this broader class. This unified view yields two key advancements: it extends the capability of targeting Boltzmann distributions from diffusion to flow policies, and it enables the principled combination of Q-value and Q-gradient information to form an effective estimator, thereby improving training efficiency and stability. We instantiate RFM to train a flow policy in online RL and demonstrate improved performance on continuous-control benchmarks compared to diffusion policy baselines.

07.
bioRxiv (Bioinfo) 2026-06-12

CAREPath: Semantic Context-Aware Reasoning Paths with Mechanism-Augmented Embeddings for Drug Repurposing

Biomedical knowledge graphs (BKGs) that include drugs, genes, and diseases support drug repurposing by connecting drugs to diseases through gene-mediated multi-hop paths, thereby enabling mechanism-of-action reasoning. However, deeper traversal does not necessarily improve mechanistic reasoning: long paths grow combinatorially and frequently pass through hub genes, producing irrelevant gene regulatory signals, whereas overly constrained or sparse paths may miss broader biological context. We propose CAREPath, a KG-LLM framework inspired by depth-first search (DFS)-like and breadth-first search (BFS)-like reasoning to balance mechanistic specificity, scalability, and context recovery. The DFS-like module constrains traversal to short disease-gene-drug paths, converts each path into a structured prompt, and encodes it with a biomedical language model to generate semantic path embeddings. Complementarily, the BFS-like module constructs entity-level mechanism-context embeddings from one-hop gene neighborhoods and enriches them through similarity-guided augmentation using pharmacologically related drugs and gene-signature-similar diseases. Across five biomedical KGs, CAREPath achieves the best overall AUPRC among 18 baselines, improving performance by up to 3.8%. Additional analyses show that semantic short-path encoding contributes most to performance, while mechanism-context augmentation improves robustness under sparse evidence and strengthens Gene Ontology functional agreement. Case studies and recently FDAapproved indications further demonstrate its practical relevance, positioning CAREPath as an interpretable framework for scalable and mechanism-aware drug repurposing. Source code is available at https://github.com/hamppy-song/CAREPath.

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

CIWI-CKT: Chaos-Informed Wave Interference Feature Fusion and Cross-City Knowledge Transfer for Traffic Flow Forecasting

arXiv:2606.15642v1 Announce Type: cross Abstract: Accurate traffic flow prediction remains challenging in cross-city, data-scarce scenarios where limited historical data hinders model generalisation. The chaotic nature of traffic dynamics, complex spatio-temporal dependencies, and heterogeneous urban networks complicate few-shot learning across cities. Existing deep learning approaches either treat traffic as purely deterministic or lack mechanisms to model wave-like interference patterns essential for cross-regime traffic dynamics. To address these limitations, this paper proposes CIWI-CKT, a novel Chaos-Informed Wave Interference Feature Fusion framework with Cross-City Knowledge Transfer. Our framework introduces three core innovations: chaos-informed wave generation that extracts measurable chaos invariants and models traffic as adaptive wave components; meta-interference processing that captures wave interactions between support and query regimes while producing a predictability score for confidence estimation; and chaos-aware meta-learning that enables efficient cross-city knowledge transfer while preserving chaotic characteristics. We establish theoretical guarantees including chaos-to-wave stability, wave-induced dimension reduction, and meta-learning generalisation bounds. Extensive experiments on four real-world traffic datasets demonstrate that CIWI-CKT significantly outperforms state-of-the-art spatio-temporal graph learning, transfer learning, prompt-based, and few-shot methods, improving prediction accuracy while substantially reducing required training data.

09.
arXiv (CS.CL) 2026-06-17

Learning task-specific subspaces via interventional post-training of speech foundation models

Speech foundation models, pre-trained on large corpora of unlabelled speech data, produce general-purpose representations which are useful across tasks. However, these representations encode information about salient speech variables in a distributed manner, while downstream speech tasks rely on only some of this variability. In this work, we propose a post-training refinement approach using interventional contrastive learning. By leveraging an interventional dataset and multi-part contrastive loss, we learn a transformation from the entangled representation space of speech foundation models into separate content and speaker subspaces. We evaluate the learnt representations on speaker verification and keyword spotting tasks, showing improved out-of-domain speaker verification performance and evidence that speaker and content information are separated across the learned subspaces.

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

The Scaffold Effect: How Prompt Framing Drives Apparent Multimodal Gains in Clinical VLM Evaluation

arXiv:2603.28387v2 Announce Type: replace Abstract: Trustworthy clinical AI requires that performance gains reflect genuine evidence integration rather than surface-level artifacts. We evaluate 12 open-weight vision-language models (VLMs) on binary classification across two clinical neuroimaging cohorts, \textsc{FOR2107} (affective disorders) and \textsc{OASIS-3} (cognitive decline). Both datasets come with structural MRI data that carries no reliable individual-level diagnostic signal. Under these conditions, smaller VLMs exhibit gains of up to 58\% F1 upon introduction of neuroimaging context, with distilled models becoming competitive with counterparts an order of magnitude larger. A contrastive confidence analysis reveals that merely mentioning MRI availability in the task prompt accounts for 70-80\% of this shift, independent of whether imaging data is present, a domain-specific instance of modality collapse we term the scaffold effect. Expert evaluation reveals fabrication of neuroimaging-grounded justifications across all conditions, and preference alignment, while eliminating MRI-referencing behavior, collapses both conditions toward random baseline. Our findings demonstrate that surface evaluations are inadequate indicators of multimodal reasoning, with direct implications for the deployment of VLMs in clinical settings.

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

Looped World Models

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

13.
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.

14.
arXiv (math.PR) 2026-06-16

The distribution of the de Moivre experiment

arXiv:2606.15178v1 Announce Type: new Abstract: In this paper, we focus on de Moivre random experience which allows us to introduce the $ s- $Bernoulli distribution and the bi$ ^s $nomial distribution. We present some probabilistic properties such as the expectation, the variance, the skewness and kurtosis coefficients, the moments and the generating functions. Then we establish that for $ s\in\mathbb{N} $, the bi$ ^s $nomial distribution converges to a limiting Poisson and normal distributions when $ n\rightarrow\infty. $

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

Robust Spoofed Speech Detection via Temporal Pyramid Modeling

Spoofed speech detection is increasingly challenged by realistic synthesis, voice conversion, and replay attacks, with cross-dataset generalization remaining a major limitation. This work we propose a Temporal Pyramid Adapter that utilize parallel temporal convolutions with varying receptive fields to capture multi-scale spoofing cues, ranging from local artifacts to global prosodic irregularities. We also integrated self-supervised XLS-R representations combined with front-end adapters, including Mel, Sinc, and a Temporal Pyramid design for multi-scale temporal modeling. The proposed model is evaluated cross multiple benchmark including ASVspoof 2017, ASVspoof 2021 (DF/LA), PartialSpoof, DiffSSD, and multilingual HQ-MPSD datasets. Experimental results demonstrate that Temporal Pyramid model obtained AUC of 99.24% and a EER of 3.87% on the PartialSpoof database, which is significantly outperforming the base model and several SOTA baseline such as LCNN-BLSTM (9.87% EER) and TRACE (8.08% EER). Additionally, multilingual evaluations confirm that while spoofing artifact are independent from language. While self-supervised representations improve robustness, performance degrades under domain and language shifts, highlighting the need for better adaptation and calibration strategies.

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

Polyp-D2ATL: Deep Domain-Adaptive Transfer Learning for Colorectal Polyp Classification under Label Distribution Shift

Early and highly accurate prediction of colorectal polyps, as an important sign of one of the most dangerous types of cancer, will result in saving more lives. Despite the advancements in colorectal polyp classification, many challenges remain in obtaining an automated polyp prediction system that is able to diagnose the difficult-to-predict polyps accompanied by different features in real scenarios, where the model can handle imbalanced data, label distribution shift, and cross-modality generalization successfully. In this study, we propose Polyp-D2ATL, a novel framework accompanied by a specific training strategy, which mitigates these limitations and effectively predicts the different classes of polyps belonging to the NICE classification. Our extensive experiments on the PICCOLO validation and test sets demonstrate that the proposed Polyp-D2ATL significantly outperforms existing state-of-the-art models across various reliable metrics, achieving an accuracy of 82.38%, a Macro-F1 of 77.49%, and a specificity of 87.47% on the validation set, alongside consistent improvements on the held-out test set which demonstrates the generalization capacity and clinical applicability of the proposed approach.

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

From Texts to Scores: Tracing the Emergence of Essay Quality Representations in Large Language Models

Recent advances in Large Language Models (LLMs) have substantially transformed Automated Essay Scoring (AES), yet the internal mechanisms underlying LLM-based scoring remain poorly understood. In this work, we systematically analyze the hidden representations of eight LLMs across two English essay datasets (ASAP++, CSEE) and one Portuguese dataset (ENEM). Using linear probing, cross-prompt generalization, dimensionality reduction, and neuron-level analyses, we find consistent evidence that essay quality information is encoded in a linearly accessible form within LLM representations. These representations emerge progressively across layers, remain robust across prompting strategies, and partially transfer across essay prompts despite differences in scoring rubrics. In addition, nonlinear probes provide only marginal and inconsistent improvements over linear probes, suggesting that most essay quality information is already linearly decodable. We further identify individual ``essay scoring neurons'' whose activations strongly correlate with essay scores and whose behavior is sensitive to targeted intervention. Moreover, the layer-wise distribution of these neurons systematically shifts with essay length, with longer essays relying more heavily on deeper layers. Overall, our findings provide evidence that LLMs encode structured representations related to essay quality and offer new insights into the interpretability of LLM-based AES systems.

18.
arXiv (math.PR) 2026-06-15

Stationary measures for higher spin vertex models on a strip

作者:

arXiv:2309.04897v2 Announce Type: replace-cross Abstract: We introduce a higher spin vertex model on a strip with fused vertex weights. This model can be regarded as a generalization of both the unfused six-vertex model on a strip arXiv:2212.09111 and an 'integrable two-step Floquet dynamics' model introduced in arXiv:1711.08884. We solve for the stationary measure using a fused version of the matrix product ansatz and then characterize it in terms of the Askey-Wilson process. Using this characterization, we obtain the limits of the mean density along an arbitrary down-right path. It turns out that all these models share a common phase diagram, which, after an appropriate mapping, matches the phase diagram of open ASEP. This provides evidence for the universality of this phase diagram.

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

Overcoming the Incentive Collapse Paradox

arXiv:2603.27049v2 Announce Type: replace-cross Abstract: AI-assisted task delegation is increasingly common, yet human effort in such systems is costly and typically unobserved. Recent work by Bastani and Cachon (2025); Sambasivan et al. (2021) shows that accuracy-based payment schemes suffer from incentive collapse: as AI accuracy improves, sustaining positive human effort requires unbounded payments. We study this phenomenon in a budget-constrained principal-agent framework with strategic human agents whose output accuracy depends on unobserved effort. Our first contribution is a general impossibility result showing that incentive collapse is not merely a limitation of simple linear payments, but arises for any payment rule based only on observed task accuracy.To overcome this barrier, we propose a sentinel-auditing payment mechanism that enforces a strictly positive and controllable level of human effort at finite cost, independent of AI accuracy. Building on this incentive-robust foundation, we develop an incentive-aware active statistical inference framework that jointly optimizes (i) the auditing rate and (ii) active sampling and budget allocation across tasks of varying difficulty to minimize the final statistical loss under a single budget. Experiments demonstrate improved cost-error tradeoffs relative to standard active learning and auditing-only baselines.

20.
arXiv (CS.CV) 2026-06-17

Pareto LoRA: Mitigating Modality Imbalance in Unified Multimodal Models via Pareto-Optimal Gradient Integration

Unified multimodal models (UMMs) have recently emerged as a promising paradigm for integrating multimodal understanding and generation within a single autoregressive transformer. However, during multimodal instruction tuning, these models often exhibit pronounced modality imbalance: language gradients dominate optimization, thus leading to lower image generation quality, especially under parameter-efficient fine-tuning such as LoRA. In this work, we systematically analyze modality imbalance in LoRA-based fine-tuning of UMMs for interleaved text-image generation. We show that vision modality performance degrades substantially more than text modality performance when compared to unimodal counterparts, and that modality-specific gradients can differ by orders of magnitude across various tasks and layers. Motivated by this observation, we reformulate the multimodal instruction tuning as a bi-objective optimization problem and propose Pareto LoRA, a Pareto-optimal gradient integration strategy that balances the text and image objectives by modulating the gradient direction and strength. Experiments on the CoMM benchmark with Emu2 demonstrate that Pareto LoRA consistently improves multimodal generation balance, achieving up to 44.9% gains in perceptual image quality over vanilla LoRA while maintaining comparable text performance.

21.
arXiv (CS.AI) 2026-06-15

AudioDER: A Deduplication-Enhanced Reasoning Dataset for Post-Training Large Audio-Language Models

arXiv:2606.14591v1 Announce Type: cross Abstract: Large Audio-Language Models (LALMs) have shown strong performance on a wide range of audio understanding tasks, yet they still struggle with complex audio reasoning. A practical way to improve such capabilities is post-training, whose effectiveness critically depends on the quality and diversity of training data. However, existing audio-language datasets often contain substantial redundancy, where many samples are highly similar in acoustic content and thus provide overlapping supervisory signals. Such redundancy not only increases annotation cost, but also limits corpus diversity and reduces the effectiveness of post-training. To address this issue, we propose a redundancy-aware data construction pipeline for building reasoning-oriented supervision for LALMs. Specifically, we first perform acoustic similarity-based deduplication across raw audio datasets to improve corpus diversity. We then integrate existing audio captions and question-answer pairs into a unified multiple-choice format. Based on these unified annotations, we leverage Qwen3-30B to generate chain-of-thought (CoT) rationales for reasoning-oriented supervision. Based on this pipeline, we construct AudioDER, a reasoning-oriented post-training dataset containing approximately 191k samples spanning sound, speech, and music. Each sample consists of an audio clip, a multiple-choice question, four answer candidates, an audio caption, and a CoT rationale. Extensive experiments show that post-training on AudioDER consistently improves the performance of Qwen2-Audio-7B-Instruct on multiple audio reasoning benchmarks, including MMAU-mini, MMSU, and MMAR. We hope AudioDER can serve as a valuable resource for advancing audio reasoning research and the development of more capable LALMs.

22.
arXiv (CS.LG) 2026-06-19

MolGraphBench: A Benchmark of GNN Architectures for Molecular Regression Tasks

arXiv:2602.20573v3 Announce Type: replace Abstract: Molecules are often represented as SMILES strings, which can be readily converted to hand-crafted descriptors or fingerprints (FP) for molecular property prediction. Research has demonstrated that SMILES can be converted to molecular graphs $G = (V, E)$, with atoms as nodes $(V)$ and bonds as edges $(E)$. These molecular graphs can subsequently be used to train graph neural networks (GNN) models. Despite the recent surge in application of GNN (existing and novel architectures) for molecular property prediction, a rigorous benchmark is still lacking. We propose MolGraphBench, a comprehensive benchmark of four commonly used GNN models for molecular property prediction. Benchmarking results demonstrate graph convolutional network (GCN) and graph isomorphism networks (GIN) as the optimal GNN architectures for molecular graph regression tasks, based on absolute performance, training efficiency, transfer learning and prediction quality. The study also indicates the non-complementary nature of molecular fingerprints in the fusion (GNN-FP) framework. Furthermore, our GNN models achieved performance superior or comparable performance to current state-of-the-art GNN baselines across three datasets (GCN with RMSE of $0.518$ on B3DB, GIN-FP with RMSE of $1.022$ on FreeSolv and GIN with MAE of $63.783$ on RT datasets). Findings from this study indicate that type of GNN-layer, should be treated as a tunable hyperparameter rather than a fixed design choice to achieve superior performance.

23.
bioRxiv (Bioinfo) 2026-06-11

Calibrated Uncertainty Quantification for Patient-Level AML Drug Sensitivity Prediction Using Split Conformal Prediction

Accurate prediction of ex vivo drug sensitivity in acute myeloid leukemia (AML) patients from transcriptomic data is a critical challenge for precision oncology. Existing computational approaches have explored uncertainty quantification in cancer drug response prediction primarily using cell line data, while patient-level AML models typically rely on heuristic confidence measures rather than statistically calibrated uncertainty estimates. Here, we present a framework applying split conformal prediction to patient-level AML drug response modeling using the BeatAML 2.0 cohort. We trained Elastic Net and XGBoost regressors on bulk RNA-seq gene expression profiles from 318 AML patients, analyzing 34,764 patient-drug observations across 122 compounds. Baseline models achieved median Pearson R values of 0.291 (Elastic Net) and 0.281 (XGBoost) across 122 drugs. Wrapping these models with split conformal prediction yielded well-calibrated prediction intervals across three confidence levels: empirical coverages of 81.4%, 90.7%, and 95.5% against nominal targets of 80%, 90%, and 95%, respectively. Analysis of prediction interval widths revealed substantial drug-class-specific uncertainty patterns, with HDAC and BCL-2 inhibitors exhibiting markedly higher uncertainty than MDM2 inhibitors, suggesting a potential association between transcriptomic predictability and drug mechanism of action, although several drug classes were represented by only a small number of compounds. Predictive uncertainty was not significantly associated with ELN2017 molecular risk classification (Kruskal-Wallis p=0.395) or NPM1 mutation status (p=0.788). These results demonstrate that statistically valid uncertainty quantification can be achieved for patient-level AML drug response prediction despite substantial biological heterogeneity. to the best of our knowledge, no published study has applied split conformal prediction to patient-level ex vivo drug sensitivity prediction in the BeatAML cohort, providing a principled alternative to heuristic confidence scoring approaches. Keywords: Acute myeloid leukemia (AML); Ex vivo drug sensitivity; Conformal prediction; Uncertainty quantification; Precision oncology; BeatAML; Transcriptomic biomarkers; Machine learning.

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

Differentiable Thermodynamic Phase-Equilibria for Machine Learning

arXiv:2603.11249v3 Announce Type: replace Abstract: Accurate prediction of phase equilibria remains a central challenge in chemical engineering. Physics-consistent machine learning methods that incorporate thermodynamic structure into neural networks have recently shown strong performance for activity-coefficient modeling. However, extending such approaches to equilibrium data arising from an extremum principle, such as liquid-liquid equilibria, remains difficult. Here we present DISCOMAX, a differentiable algorithm for phase-equilibrium calculation that guarantees thermodynamic consistency at both training and inference, only subject to a user-specified discretization. The method combines discrete enumeration of feasible phase states with masked softmax aggregation in the backward pass, with the propagation of the true equilibrium state in the forward pass, using a straight-through gradient estimator to enable physics-consistent end-to-end learning of neural \gls{gE}-models. We show that this approach bears analogy to statistical thermodynamics, and we evaluate it on binary liquid-liquid equilibrium data where it outperforms existing surrogate-based methods, while offering a general framework for learning from different kinds of equilibrium data.

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

Global Offshore Wind Infrastructure: Deployment and Operational Dynamics from Dense Sentinel-1 Time Series

The offshore wind energy sector is expanding rapidly, increasing the need for independent, high-temporal-resolution monitoring of infrastructure deployment and operation at global scale. While Earth Observation based offshore wind infrastructure mapping has matured for spatial localization, existing open datasets lack temporally dense and semantically fine-grained information on construction and operational dynamics. We introduce a global Sentinel-1 synthetic aperture radar (SAR) time series data corpus that resolves deployment and operational phases of offshore wind infrastructure from 2016Q1 to 2025Q1. Building on an updated object detection workflow, we compile 15,606 time series at detected infrastructure locations, with overall 14,840,637 events as analysis-ready 1D SAR backscatter profiles, one profile per Sentinel-1 acquisition and location. To enable direct use and benchmarking, we release (i) the analysis ready 1D SAR profiles, (ii) event-level baseline semantic labels generated by a rule-based classifier, and (iii) an expert-annotated benchmark dataset of 553 time series with 328,657 event labels. The baseline classifier achieves a macro F1 score of 0.84 in event-wise evaluation and an area under the collapsed edit similarity-quality threshold curve (AUC) of 0.785, indicating temporal coherence. We demonstrate that the resulting corpus supports global-scale analyses of deployment dynamics, the identification of differences in regional deployment patterns, vessel interactions, and operational events, and provides a reference for developing and comparing time series classification methods for offshore wind infrastructure monitoring.