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399 distinct works · Page 1 · Release 7367e165

preprintarxiv

Responsible Quantum Machine Learning for Medical Imaging: A Fairness Audit Across Sensitive Subgroups

Giovanni dos Santos Franco, Felipe Mahlow, Ellison Fernando Cardoso +2 authors

Giovanni dos Santos Franco, Felipe Mahlow, Ellison Fernando Cardoso, José Adenaldo Santos Bittencourt, Felipe Fanchini

First announced by arXiv: 2026-10-30

ai for sciencelearning optimizationreasoning agents
Abstract from arxiv

Quantum machine learning (QML) is increasingly explored for medical classification, yet its behaviour under subgroup-aware fairness criteria remains understudied. We present an empirical fairness audit of classical and quantum classifiers for medical imaging, assuming QML is not inherently fair. Two scenarios are evaluated: dermatological lesions on DDI (sensitive attribute: Fitzpatrick skin type) and chest X-rays on CheXpert-derived data (sensitive attribute: age group). Using ResNet-18 embeddings, we train SVM, MLP, QSVM and QCNN under a baseline and three mitigation settings: differentiable Equalized Odds (EO) regularisation, Gradient Reversal Learning (GRL), and both combined. Foundation models (PanDerm, EVA-X) serve as external references. Quantum classifiers may achieve competitive aggregate performance while still exhibiting subgroup disparities. Since a smaller subgroup AUC gap may stem from degrading the best group rather than improving the worst, each mitigation is also tested against a pre-specified non-inferiority margin relative to its baseline. Under this criterion, several configurations with the smallest disparity, notably QCNN with GRL on DDI, are not clinically acceptable due to loss of global discrimination. On DDI, QSVM with GRL+EO performed best and approached PanDerm in the performance/fairness trade-off; on CheXpert, QCNN with GRL achieved the highest aggregate performance but increased disparity, and EVA-X remained stronger. Fairness effects are model- and dataset-dependent, so QML requires empirical subgroup-aware evaluation. All quantum models run in classical simulation; we claim no quantum advantage.

preprintarxiv

Convex Potential Learning for Optimal Transport Between Medical Images

Hongyu Kan, Ivan Medri, Natasha Ironside +4 authors

Hongyu Kan, Ivan Medri, Natasha Ironside, Kristofor Pas, Richard Corp, Shinjini Kundu, Gustavo Kunde Rohde

First announced by arXiv: 2026-10-30

ai for sciencevision
Abstract from arxiv

Computing optimal transport maps between medical images plays a fundamental role in morphological analysis. However, existing methods are either difficult to scale to large 3D medical images or rely on regularized formulations that provide only approximate transport maps. To improve the accuracy of downstream medical image analysis, we propose a novel approach for estimating optimal transport maps by parameterizing the convex potential function. By construction, the resulting transport map is guaranteed to be curl-free, consistent with Brenier's theorem. We evaluate the proposed method on both 2D and 3D medical imaging datasets. Experimental results demonstrate that our approach achieves lower transport estimation errors and produces higher-quality image reconstructions than existing methods.

preprintarxiv

Multi-Agent Reinforcement Learning for Global Climate Policy Cooperation

Anne Moll-Elsborg, Oskar Bohn Lassen, Francisco Camara Pereira

Anne Moll-Elsborg, Oskar Bohn Lassen, Francisco Camara Pereira

First announced by arXiv: 2026-10-30

ai for sciencelearning optimizationreasoning agents
Abstract from arxiv

International climate policy requires coordination among countries whose mitigation decisions impose local costs but generate global benefits. Classical game-theoretic and integrated assessment approaches can study these incentives, but typically rely on prescribed behavioural assumptions or equilibrium concepts. Recent work has therefore explored Multi-Agent Reinforcement Learning as a way to model climate-policy cooperation as an emergent outcome of repeated strategic interaction. We extend an existing MARL climate framework with a multi-stage negotiation mechanism in which agents propose agreements, accept or reject commitments, and face penalties for non-compliance. This allows us to study how agreement design affects learned mitigation behaviour, compliance, and climate outcomes. In an idealized setting with four homogeneous agents, we find that non-binding agreements do little to overcome free-riding, while moderate non-compliance penalties improve cooperation and reduce warming. However, excessively strong penalties discourage ambitious commitments, revealing a trade-off between enforcement and participation. We position the framework as a methodological contribution for testing agreement design rather than a predictive model of real negotiations.

preprintarxiv

Interpretable neural equation learning for high-dimensional materials data

Philip Jacobson, Prasad Iyer, Remi Dingreville +1 authors

Philip Jacobson, Prasad Iyer, Remi Dingreville, Saaketh Desai

First announced by arXiv: 2026-10-30

ai for sciencelearning optimization
Abstract from arxiv

Equation learning seeks to discover compact, interpretable equations from data using various machine-learning techniques. However, few workflows discover and interpret learned equations in sparse, high-dimensional materials datasets. We present nn-EQL, an equation-learning framework that generates candidate equations through iterative training, pruning, and retraining of a neural network with customizable, user-specified neuron-level activation functions. Candidate equations are ranked using a minimum description length (MDL)-inspired score, balancing error and sparsity, and diagnosed to assess term-wise contributions, input-scaled sensitivities, and uncertainties. We demonstrate nn-EQL on standard AI-Feynman benchmarks as well as multiscale high-dimensional materials datasets such as finite-element simulations of heterogeneous materials, and high-throughput experimental thin-film deposition data. nn-EQL integrates with tabular data and high-dimensional data via standard encoder models, learning equations and providing insight into learned terms. Looking forward, integrating physically interpretable representations, multimodal and multi-fidelity data, and adaptive data acquisition could enable equation learning to formulate and test mechanistic hypotheses.

preprintarxiv

Meta-Initialization of Implicit Neural Representations to Accelerate Deformable Medical Image Registration

Marat O. Zinovev, Dmitry V. Sorokin

Marat O. Zinovev, Dmitry V. Sorokin

First announced by arXiv: 2026-10-30

ai for sciencelearning optimizationvision
Abstract from arxiv

Implicit neural representation (INR) methods for deformable medical image registration require the network parameters to be optimized for each new image pair, making adaptation speed a practical limitation. This work investigates whether early adaptation can be accelerated using an initialization learned from a collection of previously solved registration tasks. We examine two schemes: Reptile meta-initialization and STRAINER transfer of the shared component of a coordinate network. KAN-IDIR is used as the base INR displacement-field model. Experiments are conducted on OASIS-1, with 364 consecutive pairs used for training and 49 pairs for test-time adaptation. Registration quality is evaluated using mean Dice and HD95, together with the fraction of voxels with a negative Jacobian determinant at iteration 1500. In the configurations studied, both schemes yield higher Dice and lower HD95 at early iterations than random initialization. Reptile numerically outperforms STRAINER under a small iteration budget, although their pretraining budgets are not matched. As the number of iterations increases, the differences between the schemes shrink. STRAINER pretraining takes 39-40 minutes, compared with 44.98 hours for Reptile.

preprintarxiv

Application of PDE emulators for a multi-material, multi-physics simulation problem

Diane Oyen, Morgan Jones, Adithan Kathirgamaraju +19 authors

Diane Oyen, Morgan Jones, Adithan Kathirgamaraju, Abu Bucker Siddik, Alexander Most, David Schodt, Christine Sweeney, Kyle Hickmann, Michael McCann, Jemma Stachelek, Alexius Wadell, Michal Kucer, Mahindra Rautela, Siddharth Mansingh, James Amarel, Gerd J. Kunde, Emily Casleton Taylor, Soumi De, Ayan Biswas, Aimee Hungerford, Nathan Debardeleben, Earl Lawrence

First announced by arXiv: 2026-10-30

ai for sciencelearning optimization
Abstract from arxiv

Machine learning (ML) architectures are being developed for fast emulation of numerical simulators to accelerate both scientific discovery and engineering design. While these approaches are well-tested on popular PDE (partial differential equation) benchmarks, it is necessary to evaluate their performance on datasets that more accurately reflect industrial and engineering applications. We evaluate several computer vision-based architectures trained as surrogate models on a challenging computational physics task involving multiple materials, revealing significant implementation challenges for adapting certain pre-trained models, including transformer-based architectures. For such multi-physics multi-material datasets, our results underscore the importance of learning algorithms designed for sparse and imbalanced data, techniques for adapting spatial encodings and physical consistency metrics, in addition to methods for reducing the cost of generating sufficient training data.

preprintarxiv

Large Language Models for Accurate Medical Chart Abstraction: Enabling Scalable and Secure Artificial Intelligence Deployment in Stroke

Zhusi Zhong, Carl M. Porto, David Hong +13 authors

Zhusi Zhong, Carl M. Porto, David Hong, Miranda Gonzales, Revyn Kim, Gnaneswari Karayi, Lulu Bi, Joshua R. Feler, Elias Shaaya, Scott Collins, Liqi Shu, Grayson Baird, Mahesh Jayaraman, Shadi Yaghi, Zhicheng Jiao, Dylan N. Wolman

First announced by arXiv: 2026-10-30

ai for sciencefoundation modelslanguage
Abstract from arxiv

Medical chart abstraction transforms unstructured clinical narratives into structured variables for research and quality monitoring. We evaluated a prompting-based large language model (LLM) framework for extracting eight clinical variables from 2,416 neurointerventional acute stroke intervention reports across three hospitals. Twenty-two instruction-tuned open-source LLMs were evaluated across architectures, model sizes, and biomedical adaptations using Quick Response and Chain-of-Thought (CoT) prompting. Non-expert staff annotations served as the cross-model reference standard. Evaluation was restricted to report-variable pairs with a valid LLaMA3.3-70B CoT prediction and a corresponding reference label. Performance measures included extraction accuracy, inference latency, and agreement with expert adjudication. Twenty discordant cases per variable underwent review by two senior physicians and four medical students. LLaMA3.3-70B achieved the highest overall accuracy (94.8%). CoT improved performance on inference-dependent variables such as site of occlusion, while Quick Response was optimal for directly stated procedural fields. Expert adjudication showed that AI predictions were more closely aligned with expert interpretations than non-expert annotations for most variables, with intracranial angioplasty remaining a challenge. Locally deployed LLMs can support scalable clinical information extraction and retrospective stroke registry curation, with expert oversight for ambiguous cases.

preprintarxiv

Neighbourhood shortcuts in building damage assessment from very-high-resolution satellite imagery: diagnosis and a building-evidence plug-in

JianChong Guo, YuTing Wan, Kefan Li +2 authors

JianChong Guo, YuTing Wan, Kefan Li, AiLong Ma, YanFei Zhong

First announced by arXiv: 2026-10-30

ai for sciencevision
Abstract from arxiv

Building damage assessment (BDA) from very-high-resolution imagery supports disaster response, and deep models now achieve high overall accuracy on public benchmarks. Because damage is spatially clustered, most buildings share the damage level of their neighbours, so overall scores are dominated by such buildings, whereas damaged buildings among intact ones are rare and easily overlooked. A high overall score therefore cannot tell whether a model judges the building itself or relies on its neighbourhood as a shortcut, and this study tests which of the two current models do. We stratify buildings by their agreement with their neighbours, move buildings into new neighbourhoods with their pixels unchanged, and diagnose nine models covering the main paradigms of BDA. All models miss a third to half of the isolated damaged buildings, and in non-flood events they call 73--87% of intact buildings damaged once these are moved into a damaged neighbourhood. We propose a building-evidence plug-in that adds two experts to an existing model without retraining it. One expert sees only the building, and the other sees its surroundings but is trained with seamlessly swapped neighbourhoods so that it learns not to trust them. With each of the nine models, the plug-in maintains or improves overall accuracy, reduces errors on buildings that disagree with their neighbours by 8--18%, and cuts by 40--69% the intact buildings that a damaged neighbourhood turns into damaged ones. It also raises the detection of synthetic isolated damage from 1--6% to 13--39% and carries over to optical--SAR data and to an unseen earthquake. High overall scores thus conceal a systematic reliance on the neighbourhood, which building-level evidence reduces at low cost.

preprintarxiv

RainCheck: Harnessing Historical Weather Data with Machine Learning for Rainfall Forecasting in Bangladesh

Shahran Rahman Alve, Muhammad Zawad Mahmud, Samiha Islam +1 authors

Shahran Rahman Alve, Muhammad Zawad Mahmud, Samiha Islam, Al Jubayer Pial

First announced by arXiv: 2026-10-30

ai for sciencelearning optimization
Abstract from arxiv

Machine-learning rainfall forecasts are often evaluated by shuffling station records into random training and test sets. For rainfall, this lets a model see what happened at neighbouring stations on the very day it is asked to forecast, and it hides the fact that a seasonal lookup table already explains most of the variance. We quantify both effects on 618,650 station-days from 35 Bangladesh Meteorological Department stations (1948-2014). We compare random, temporal (train <=1999, test 2005-2014) and spatio-temporal (unseen stations and unseen years) evaluation, calendar-only versus antecedent-rainfall features, and six learners against climatology, persistence and SARIMA. Three findings stand out. First, a station-month climatology alone classifies high-rainfall months with 88.4% accuracy (AUC 0.950), and no learner improved on it by more than 0.8 points under temporal evaluation. Second, a calendar-only random forest reached a next-day wet-day AUC of 0.889 under a random split, higher than any model with real predictors under temporal evaluation, yet fell to 0.835, below climatology (0.859), on future years. Third, models with lagged rainfall add genuine but modest skill for next-day forecasts: a Brier skill score of 0.074 (95% CI 0.064-0.088) over climatology, rising to 0.091 when station and year inputs are removed and to 0.131 when other stations' same-day observations are added. A GRU sequence model matches but does not exceed gradient boosting, and skill disappears beyond a two-day lead. For monthly totals, no learner beat climatology significantly. We release a leakage-aware protocol and code so that future station-based studies report skill against climatology on held-out years.

preprintarxiv

Disparity Laundering: Consensus Without Fairness in Clinical Multi-Agent Systems

Xiaoyang Wang, Tianrui Wang, Christopher C. Yang

Xiaoyang Wang, Tianrui Wang, Christopher C. Yang

First announced by arXiv: 2026-10-30

ai for sciencereasoning agents
Abstract from arxiv

Clinical large language models are increasingly fielded as multi-agent teams, on the assumption that deliberation averages out individual error. It does not average out bias. Across a full factorial of five model families and four aggregation topologies on 120 real MIMIC-IV emergency cases under counterfactual demographic swaps, no configuration neutralizes the disparity: all 20 cells commit the direction of their agents' independent answers, giving Black patients more acute triage. Every model has a topology that amplifies its baseline gap, but which one varies by model, so no design is reliably safe or reliably amplifying: the disparity is relocated, never removed. Late-stage fixes fail: fairness instructions and demographic masking leave the gap untouched, and per-agent self-debiasing widens it, because the bias is already encoded in the agents' ordinary clinical numbers. We call this disparity laundering; the audits now applied to clinical AI, per model, per output, per version, can certify the parts but never the committed decision. Interventions close the gap exactly when they make counterfactual versions visible inside the system and pool them, through deliberation, into the committed decision. A diverse-perspective ensemble does both while keeping the team, with no retraining or architectural change: the disparity falls by 67 to 94% where all five perspectives pool at every round, and the one topology that never pools them is the one it cannot reliably repair. Medical multi-agent systems do not filter demographic bias; they launder it into plausible decisions no single-version audit can catch, and the only defense is to make the bias visible.

preprintarxiv

HotPOT: Operator Transformer with Heterogeneous Physics Experts for Large-Scale PDE Pre-training

Jiayi Li, Guancheng Zhou, Yisi Luo +5 authors

Jiayi Li, Guancheng Zhou, Yisi Luo, Ruihua Chen, Penghao Jiang, Deyu Meng, Flora D. Salim, Piotr Koniusz

First announced by arXiv: 2026-10-30

ai for sciencelearning optimization
Abstract from arxiv

Large-scale PDE pre-training trains a single model on the data from multiple partial differential equations (PDEs). However, adding heterogeneous PDEs with different governing equations, physical variables, and variable interactions does not always improve predictive performance across tasks. Existing PDE mixture-of-experts models mitigate cross-task interference through learned routing, but typically use homogeneous expert architectures, making it difficult to directly reflect differences in state evolution across equations. We introduce HotPOT, an operator transformer with heterogeneous physics experts for large-scale PDE pre-training. HotPOT uses a shared encoder to capture information common across PDEs, while each PDE family uses a neural-numerical expert that pairs a learnable predictor with a fixed numerical update containing no trainable parameters. Each predictor outputs the quantities required by its paired numerical update, which then computes the next state. This design allows different PDEs to share a common encoder while retaining their own learnable predictors and numerical updates. Experiments across five PDE families and six settings show that HotPOT outperforms MoE-POT in all 24 matched-scale comparisons before and after fine-tuning, reducing rollout error by 50.7% on average. Notably, the 17M model also surpasses substantially larger MoE-POT models, and the performance gains extend to zero-shot prediction under unseen physical conditions. Code is available at https://github.com/cruiseresearchgroup/HotPOT-code.

preprintarxiv

A Hybrid Physics-informed holomorphic neural networks Method

Zhijie Su, Qiaolin He, Zhiping Mao +1 authors

Zhijie Su, Qiaolin He, Zhiping Mao, Shiquan Zhang

First announced by arXiv: 2026-10-30

ai for sciencelearning optimization
Abstract from arxiv

Physics-informed holomorphic neural networks (PIHNNs) exploit complex-analytic representations to satisfy homogeneous PDEs by construction, but their extension to nonhomogeneous problems is nontrivial. We propose a hybrid physics-informed holomorphic neural network (HPIHNN) framework based on a decomposition of the solution into particular and homogeneous components. The particular component is computed by a spectral method on a simple extended domain, while the homogeneous component is approximated by a PIHNN trained only on the boundary with modified boundary data. The resulting formulation avoids meshing complex geometries and retains the dimensionality-reduction advantage of holomorphic representations. The method is applied to nonhomogeneous Poisson, Stokes, biharmonic, linear elasticity, and Helmholtz equations. Numerical experiments covering complex geometries, corner singularities, and nearly incompressible regimes demonstrate that the proposed method accurately resolves the corresponding solutions and, in the considered tests, generally achieves lower errors and shorter training times than standard PINNs. The results indicate that coupling spectral particular solutions with holomorphic neural approximations provides an efficient approach to nonhomogeneous PDEs on complex domains.

preprintarxiv

PulmoWorld: An Asynchronous Multimodal Medical World Model for Longitudinal Pneumonia Dynamics

Cheng Tang, Xinyu Zhang, Jiawei Chen +14 authors

Cheng Tang, Xinyu Zhang, Jiawei Chen, Minghui Zhang, Shaocong Wei, Wei Li, Yuxing Chen, Kongcheng Zhang, Chun-Mei Feng, Nanqing Dong, Xinyuan Zhu, Ziyan Huang, Junjun He, Yirong Chen, Lingtong Huang, Min Cen, Ming Hu

First announced by arXiv: 2026-10-30

ai for sciencevision
Abstract from arxiv

Pneumonia changes across respiration, inflammation, and organ function, while the measurements that describe it arrive at different times and are often incomplete. We introduce PULMOWORLD, a world model for longitudinal pneumonia dynamics that connects asynchronous state estimation, recursive simulation, and evidence-constrained planning. History-aware filtering separates state propagation from observation-driven correction, so a measurement updates the shared belief only when it is observed. That belief supports recursive forecasts of clinical values and modality representations, and summaries of future prognosis. Cap-MBRL searches imagined continuations inside an authorized action set and replaces a frozen fallback only when a candidate meets the risk budget and a predicted-cost margin. On the pneumonia cohort MASS, recursive forecasts are competitive with task-trained sequence models, and simulated future states retain prognostic information. Trained separately on public MIMIC-IV-CXR chest radiographs and clinical trajectories, this model improves prognostic discrimination over latest-value fusion in development and is competitive on long-horizon error on the locked pneumonia panel. In five known-mechanism MASS-Syn environments, Cap-MBRL lowers selection regret relative to direct fallback execution.

preprintarxiv

Visually Irrelevant Hallucinations in Medical Vision-Language Models

Ke Zou, Nan Zhou, Tao Yang +9 authors

Ke Zou, Nan Zhou, Tao Yang, Meng Liu, Linchao He, Zehui Liao, Ling Huang, Guangren Huang, Yidi Chen, Yi Zhang, Hu Chen, Huazhu Fu

First announced by arXiv: 2026-10-30

ai for sciencevision
Abstract from arxiv

Medical vision-language models (VLMs) show strong performance in radiology report generation (RRG) and medical visual question answering (Med-VQA), producing free-form clinical descriptions and answers from medical images. However, they may generate clinically meaningful statements that lack visual evidence or contradict image content. We refer to these errors as visually irrelevant hallucinations and investigate them at the phrase level. We propose CLEAR (Counterfactual Localized Evaluation of Alignment and Response), a model-agnostic post-hoc framework for phrase-level hallucination risk estimation. CLEAR decomposes generated responses into visually assessable clinical phrases. For each phrase, phrase-conditioned grounding identifies a candidate visual region, which is selectively perturbed by a localized counterfactual intervention. CLEAR characterizes the intervention using two complementary auditing cues: response cues, capturing semantic and clinically meaningful changes in the generated response, and alignment cues, measuring changes in image-phrase compatibility. These cues are normalized and jointly modeled to estimate phrase-level hallucination risk. Across four datasets spanning RRG and Med-VQA, CLEAR outperforms state-of-the-art hallucination detection baselines across multiple medical and general-purpose VLMs. On MIMIC-CXR, CLEAR improves AUPRC from 85.10% to 90.23%. Its effectiveness is further validated on a GT-derived controlled VIH benchmark. These results establish visually irrelevant hallucination as an important fine-grained reliability failure mode in medical VLMs and demonstrate the value of model-agnostic visual-support auditing for more trustworthy multimodal clinical generation.

preprintarxiv

LLMs as Judges and Examinees for Medical Item Difficulty Prediction

Xiaomeng Xiong, Marcus Walker, Yanlin Jiang

Xiaomeng Xiong, Marcus Walker, Yanlin Jiang

First announced by arXiv: 2026-10-30

ai for sciencelanguagereasoning agents
Abstract from arxiv

Predicting medical item difficulty from item text alone remains challenging. Prior work has largely relied on linguistic features or text representations derived from general-purpose and domain-specific language models, but predictive performance has remained modest. This study takes a different approach by using difficulty-related signals that emerge when open-weight large language models (LLMs) interact with test items. Using USMLE and PANCE medical licensure examination items, we examined LLMs in two roles. As judges, the models provided absolute difficulty ratings and pairwise difficulty comparisons. As simulated examinees, they generated response-based signals including correctness, keyed-option probability, response entropy, and the probability margin between the top two options. We then combined the strongest judgment and response signals with baseline item features in downstream prediction models. Pairwise difficulty judgment was the most consistent individual LLM signal across both datasets, while simulated-examinee signals and absolute judgments provided complementary information in some feature combinations. The best configurations reached a Spearman correlation of $ρ$ = .447 on USMLE, exceeding the best system in the 2024 BEA shared task ($ρ$ = .25), and $ρ$ = .494 on PANCE. These results were comparable to direct absolute judgments from the proprietary frontier model Claude Opus 5 ($ρ$ = .443 and .488, respectively). Overall, judgment and response signals from open-weight LLMs captured difficulty-related information beyond text representations. Because these models can be deployed locally, the approach offers a practical option for predicting the difficulty of unreleased or high-security test items.

preprintarxiv

Structure-retained low-rank adapters for weather synthesis

Shunxin Wang, Alexandros Stergiou, Luuk Spreeuwers +2 authors

Shunxin Wang, Alexandros Stergiou, Luuk Spreeuwers, Estefania Talavera, Nicola Strisciuglio

First announced by arXiv: 2026-10-30

ai for sciencevision
Abstract from arxiv

Real-world deployment of computer vision models, particularly in outdoor scenarios, is often limited by environmental interferences, such as adverse weather. Improving model robustness across weather conditions is thus critical for reliability. However, sourcing high-quality data relevant to isolated weather effects is a significant challenge. Most datasets include changes in dynamic elements across observations of the same scene: subjects such as pedestrians and vehicles change between shots, while camera viewpoints vary. These aspects make it difficult to decouple solely weather-induced distribution shifts from the scene. In this work, we address this with a novel weather synthesis framework that utilizes structure-retaining Low-Rank Adapters (LoRA). We analyze the attention blocks in Stable Diffusion XL (SDXL) and identify where relevant structural information is mostly processed during image-to-image translation. Through an architectural analysis of SDXL, we learn structural LoRA matrices for the corresponding blocks and then leverage them for weather synthesis, eliminating the need for external conditioning such as ControlNet. Experimental results demonstrate that our method improves upon existing synthesis approaches, achieving greater realism while preserving structure. This provides a robust pipeline for generating high-fidelity training and evaluation data for outdoor computer vision applications.

preprintarxiv

Benchmarking decision models against generative large language models on medical multiple-choice questions

Oscar Freyer, Daniel Glauert, Moritz Hofmann +3 authors

Oscar Freyer, Daniel Glauert, Moritz Hofmann, Max Ostermann, Stephen Gilbert, Jakob Nikolas Kather

First announced by arXiv: 2026-10-30

ai for sciencefoundation modelslanguagereasoning agents
Abstract from arxiv

Medical workflows often require selecting among predefined options. We compared 13 decision models with 15 generative large language model configurations, including different reasoning settings, using 1,273 four-option MedQA questions under text-only conditions. Accuracy ranged from 67.71% to 89.08% for decision models and from 78.32% to 96.86% for generative configurations. Among the tested configurations, Mercury Decide had the lowest mean final-attempt cost (USD 0.0069 per 1,000 questions), while Clef Omni had the shortest median request duration (0.291 seconds). Decision-model probabilities distinguished correct from incorrect answers, but error rates among answers assigned probabilities of at least 0.90 ranged from 1.71% to 12.77%. Answer agreement across three runs ranged from 92.30% to 100%, while probability repeatability varied. Decision models offered resource advantages alongside lower peak accuracy; selecting models for medical workflows requires considering probability quality and repeatability together with accuracy and the resources needed to detect and correct errors.

preprintarxiv

Latent Decision Flow Rewards for Clinical Guideline Reasoning

Gaurav Bhatt, Marinka Zitnik

Gaurav Bhatt, Marinka Zitnik

First announced by arXiv: 2026-10-30

ai for sciencelearning optimizationreasoning agents
Abstract from arxiv

Clinical practice guidelines encode evidence-based recommendations as conditional decision flows, which makes them a natural source of process supervision for training reasoning models. Two properties of clinical reasoning make this supervision difficult to use. A decision flow consistent with a guideline does not by itself determine the correct answer for a given patient, which we call the path--answer gap, and several valid decision flows can support the same clinical decision, which we call path multiplicity. Current training approaches address parts of this problem. Answer rewards supervise the final decision, and process rewards computed against a reference flow supervise one valid decision flow per case. Supervised fine-tuning on annotated flows teaches guideline-consistent reasoning but constrains the model to one trajectory per case and can reduce answer accuracy. We introduce GUIDER, a method that jointly optimizes a decision flow controller and a reasoning policy. The controller learns to generate plausible decision flows from guideline-derived supervision, and the policy learns to generate a decision flow and a final answer for each patient case. GUIDER computes the process reward for the policy over several controller-generated flows, which accounts for path multiplicity, and gates this reward on answer correctness, which addresses the path--answer gap. Joint training allows the process supervision to evolve with the policy. On MedGUIDE, GUIDER with Qwen3-14B achieves 82.5 weighted accuracy and 73.5 guideline adherence, 3.3 and 3.1 points above the strongest clinical reinforcement learning baseline. With Qwen3-14B and Gemma4-12B backbones, GUIDER also improves over CRPO, MRPO, and FaithMed on the out-of-domain benchmarks AMEGA-LLM, RealMedQA, and CancerGUIDE.

preprintarxiv

What to randomize matters: a controlled study of volume, axis and representation in low-data molecular generation

Neerav Kaushal, Alisa Teige, Ajay MNV Penmatsa

Neerav Kaushal, Alisa Teige, Ajay MNV Penmatsa

First announced by arXiv: 2026-10-30

ai for sciencelanguagelearning optimization
Abstract from arxiv

Chemical language models can struggle to generate new molecules when trained on small datasets, where a model may reproduce training examples rather than learn a useful generative distribution. Randomized SMILES augmentation varies atom traversal, whereas Sequential Attachment-based Fragment Embedding (SAFE) also allows the order of fragment blocks to vary. How these distinct sources of representational variation affect low-data molecular generation has not been clearly studied. Here, using 1,000 seed molecules to train an autoregressive sequence model, we compare canonical SAFE with randomized SAFE at increasing corpus sizes, isolate atom-order and fragment-order axes of SAFE randomization, and compare fully randomized SAFE with randomized SMILES at molecule-by-molecule matched training corpora. Three findings emerge. First, randomization of SAFE alone raises the genuine yield of novel molecules more than 450-fold, turning a model that merely reproduces its training set into a practical molecular generator. Second, the two axes of randomization act jointly rather than additively: atom order alone reaches a tenth, and fragment order alone a seventh, of the genuine yield obtained when both vary, which is four times their combined contribution. Third, at matched corpus size and compute, randomized SAFE delivers 2.8 times the genuine yield of randomized SMILES. Welch tests with Games-Howell post-hoc comparisons resolve every difference on the primary outcomes. In the low-data regime, thus, what one randomizes rather than only how much determines whether augmentation produces new molecules or merely new spellings of the training set.

preprintarxiv

The Utility of Physics-Informed Machine Learning in Solar Power Production Forecasting

Peter Pavlík, Franz M. Rohrhofer, Bernhard C. Geiger

Peter Pavlík, Franz M. Rohrhofer, Bernhard C. Geiger

First announced by arXiv: 2026-10-30

ai for sciencelearning optimization
Abstract from arxiv

Physics-informed machine learning (PIML) and hybrid modeling have attracted significant attention as approaches for combining physical knowledge with the flexibility of deep learning. In this work, we investigate whether these approaches deliver their commonly claimed benefits for large-scale photovoltaic (PV) power forecasting. We develop two hybrid forecasting architectures that integrate the ADR physical PV efficiency model with the TSMixer neural forecasting architecture through feature augmentation and residual learning. The proposed models are evaluated on a dataset comprising over 3 million samples from 3,713 PV installations across 33 European countries. We assess convergence speed, forecasting accuracy, transferability across geographical regions, and data efficiency. Although the physics-informed models seem to exhibit slightly faster convergence during training, they do not achieve consistent improvements in test-set accuracy, generalization, or performance under limited training data compared to the purely data-driven baseline. These findings suggest that, for modern deep forecasting architectures trained on large datasets, explicitly incorporating the ADR physical model provides limited practical benefit for day-ahead PV forecasting.

preprintarxiv

Operator-Aware Posterior Sampling for Multivariate Weather Downscaling

Carlo Saccardi, Rudolf Saathof, Geethu Joseph +1 authors

Carlo Saccardi, Rudolf Saathof, Geethu Joseph, Justin Dauwels

First announced by arXiv: 2026-10-30

ai for sciencevision
Abstract from arxiv

Statistical downscaling is the task of reconstructing high-resolution meteorological fields from coarse inputs. A principled approach formulates downscaling as a Bayesian inverse problem, using a diffusion prior over high-resolution fields and incorporating the coarse field only at inference through a likelihood. This decouples the prior from the coarse source, allowing one pretrained model to adapt to different sources. However, two challenges limit this flexibility: (1) when coarse and target fields come from different reanalysis systems, no fixed coarsening operator can capture their relationship; and (2) guidance gradients can differ by orders of magnitude across variables, making a single guidance strength ineffective. This paper addresses both challenges within the guidance loop, leaving the prior unchanged. We learn the forward operator from paired data and normalize the gradient per channel. We show that this normalization corresponds to steepest descent under a block-max norm, allowing a single guidance strength across variables. Our code is publicly available at https://github.com/CarloSaccardi/operator-aware-weather-downscaling.

preprintarxiv

MoLRSI: A Recursive Self-Improving AI agent for Molecular Discovery

Yikun Zhang, Xiwei Cheng, Mingze Yuan +15 authors

Yikun Zhang, Xiwei Cheng, Mingze Yuan, Yu Zhang, Brian Shim, Aarti Krishnan, Daniel Rosen, Kunyang Sun, Yingze Wang, Zhenfeng Deng, Botao Yu, Bingxu Liu, David Liu, Tianyu Liu, Yuanqi Du, Nir Hacohen, James J. Collins, Wengong Jin

First announced by arXiv: 2026-10-30

ai for sciencereasoning agents
Abstract from arxiv

Molecular discovery requires navigating vast combinatorial search spaces while balancing competing biological objectives. AI agents can automate expert-defined molecular design protocols, but automation alone does not address how to optimize workflows for new tasks or improve their development through experience. Here we introduce MoLRSI, an AI agent that combines systematic optimization of workflows and model architectures with persistent cross-task memory to recursively improve its search policy for molecular discovery. Workflow performance, refinement outcomes, and execution feedback guide subsequent searches, allowing the agent to improve both its workflows and its strategy for developing them. We evaluate MoLRSI in two challenging molecular discovery settings that require balancing competing properties. In antibiotic discovery, MoLRSI developed a screening workflow balancing antibacterial activity, cytotoxicity and structural novelty, achieving an experimental hit rate of 15.9%, compared with 8.7% for a previous expert-led workflow using the same training data and screening library. In de novo peptide-MHC binder design, MoLRSI developed workflows that jointly consider target binding and specificity, producing eight experimentally validated hits against MART-1 and SARS-CoV-1 pMHCs with preferential binding over tested off-targets while Claude Science completely failed. These findings demonstrate how experience-guided workflow optimization can address competing discovery objectives while improving the search strategies used in subsequent campaigns.

preprintarxiv

Quantum-Inspired Convolutional Networks for High-Resolution Pseudo-Label Generation from Multimodal Earth Observation Data

Abhishek Singh, Giovanni Cuozzo, Alexander Jacob +1 authors

Abhishek Singh, Giovanni Cuozzo, Alexander Jacob, Claudia Notarnicola

First announced by arXiv: 2026-10-30

ai for sciencelearning optimizationvision
Abstract from arxiv

Accurate land-cover mapping from multimodal Earth observation (EO) data remains a challenge in regions where high-resolution annotations are scarce or costly to obtain. This work introduces a quantum convolutional encoder-decoder network for pseudo-label generation using Sentinel-1 SAR and Sentinel-2 multispectral imagery, guided only by coarse MODIS-derived land-cover maps. The proposed framework uses quantum-inspired convolutional blocks to enhance feature extraction and cross-sensor fusion, enabling the model to infer a fine-scale semantic structure from heterogeneous inputs. Experiments were conducted on the DFC2020 dataset, which provides a quadruple of Sentinel-1 SAR, Sentinel-2 multispectral, low-resolution MODIS labels and high-resolution reference land-cover maps. The proposed training framework first learns a robust representation of multimodal inputs through the reconstruction branch before any supervision from low-resolution labels is applied. This self-supervised stage enables the model to capture a fine-scale spectral-spatial structure, which is then used to generate high-resolution pseudo-labels. These pseudo-labels are subsequently evaluated through classification metrics on the test data, demonstrating that the proposed approach produces more spatially coherent and class-consistent compared to classical baselines. The results highlight the potential of quantum-inspired deep learning to improve label generation in low-annotation remote sensing scenarios, offering a scalable path towards high-quality land-cover products for EO applications.

preprintarxiv

Aligning Medical Vision Language Models at the Capability Boundary with Entropy Adaptive Rubric Grounding

Hongyu Bai, Jiaqi Zeng, Chunzheng Zhu

Hongyu Bai, Jiaqi Zeng, Chunzheng Zhu

First announced by arXiv: 2026-10-30

ai for sciencereasoning agentsvision
Abstract from arxiv

Medical diagnostic reasoning requires verifiable links between visual evidence and clinical knowledge, yet current medical vision language models are aligned with objectives that reward the wrong behavior. Uniform supervised fine tuning lets easy cases dominate updates while clinically critical boundary cases saturate prematurely. Sparse rewards based only on final-answer correctness cannot assess anatomical grounding or clinical logic, inviting reward hacking through answer shortcuts. We propose MedCBR, a two-stage alignment framework coupling boundary-aware preference optimization with rubric-grounded reinforcement learning. First, we construct counterfactual boundary preferences at the model's capability frontier using empirical pass rates and preference pairs that share reasoning prefixes but diverge at decisive diagnostic branches. Difficulty Weighted Boundary Preference Optimization (DBPO) concentrates learning on this calibrated boundary region. Second, we distill reusable clinical rubrics from boundary trajectories and activate them according to prediction entropy. Entropy Gated Grounded Policy Optimization (EGPO) rewards answer correctness, anatomical grounding, and reasoning fidelity while suppressing rubric noise on reliable samples. A reference policy anchored to the boundary-aligned model couples population-level boundary priors with instance-level uncertainty, making diagnostic reasoning more accurate and clinically grounded. Experiments on six medical benchmarks show consistent improvements over strong general, specialized, and reinforcement learning baselines, reaching 61.2% average accuracy with the largest gains on challenging differential diagnosis tasks. Ablations show super-additive gains: combining the two stages exceeds the sum of their individual improvements.

preprintarxiv

A physics-informed uncertainty-aware surrogate for $p$-$n$ junction diodes

Suchita Kulkarni

Suchita Kulkarni

First announced by arXiv: 2026-10-30

ai for sciencelearning optimization
Abstract from arxiv

We develop an uncertainty-aware physics-informed surrogate for a one-dimensional $p$-$n$ junction diode, conditioned on device length, doping and bias. Using the internal state of the device as predicted by the surrogate we develop a test-suite of quantities of interest including the terminal current, depletion width, peak field and stored charge. The formalism and the quantities are can be extended to asymmetric junction and two-dimensional diodes as shown by means of benchmark analysis. For the one-dimensional symmetric junction surrogate, we obtain 0.11% median $L_1$ error on the electrostatic potential, and 1.5% and 0.61% on the electron and hole densities. Finally, we develop an uncertainty analysis which determines the validity of surrogate answer within the user-specified tolerance.

preprintarxiv

Segment Anything Model Based Context Guided Mamba Unet for Medical Image Segmentation

Chenchen Wang, You Zhou

Chenchen Wang, You Zhou

First announced by arXiv: 2026-10-30

ai for sciencevision
Abstract from arxiv

Medical image segmentation is crucial for clinical diagnosis and treatment planning, requiring both global contextual understanding and fine-grained structural precision. While the Segment Anything Model (SAM) demonstrates strong generalization capabilities, its direct application to medical images often lacks domain-specific adaptability. Meanwhile, State Space Models (SSMs)-based methods, such as Mamba, efficiently capture long-range dependencies but may struggle with preserving fine anatomical details. To address these challenges, we propose a segment anything model based context guided mamba unet, SAMBA-UNet, a novel framework that integrates SAM's context knowledge with Mamba's hierarchical feature learning to enhance both global representation and local detail refinement. Specifically, we introduce the Hierarchical Context Enhancement Module (HCEM), an attention-based fusion module that deeply incorporates the multi-level features of SAM and Mamba to improve detail perception and segmentation precision. Additionally, we employ LoRA and Adapter-based fine-tuning to adapt SAM to medical imaging tasks, further enhancing its domain-specific segmentation capability and robustness. We conducted a comprehensive study on several medical segmentation datasets, including Synapse, ISIC17, and ISIC18, evaluating our method across multiple metrics. Experimental results demonstrate that SAMBA-UNet achieves state-of-the-art performance, effectively balancing generalization, segmentation accuracy, and computational efficiency. Our code will be released upon acceptance.

preprintarxiv

EPC-RawDC: Equivariant Physics Constrained 3D Diffusion with Raw Data Consistency for CBCT to CT Image Synthesis

Alzahra Altalib, Chunhui Li, Alessandro Perelli

Alzahra Altalib, Chunhui Li, Alessandro Perelli

First announced by arXiv: 2026-10-30

ai for sciencereasoning agentsvision
Abstract from arxiv

Cone beam computed tomography (CBCT) is widely used for image guided and adaptive radiotherapy, but scatter, noise, reconstruction artifacts, and inaccurate Hounsfield units limit its quantitative use. Recent diffusion approaches for CBCT to CT synthesis remain largely image driven, with limited use of the underlying acquisition physics. We propose EPC-RawDC, a conditional 3D latent diffusion framework that combines volumetric generative modeling with two complementary constraints derived from the same scanner specific CBCT forward model. First, geometry equivariant projection constraint exploits the rotational equivariance of the CBCT forward operator by supervising the synthesized CT through correspondingly transformed reference projections. Second, raw data consistency uses noisy projection measurements of the individual acquisition as scan specific supervision during training. The framework was evaluated on two independent clinical cohorts with distinct scanner geometries and projection sources. For JUST, the physics constraints used measured clinical raw CBCT projections acquired with an Elekta system, whereas for SynthRAD2025 the projection data were simulated from the reference CT using a Varian geometry with Poisson photon statistics. EPC-RawDC achieved an SSIM of 0.97 in both cohorts and improved PSNR over DDPM by 2.66 dB on SynthRAD2025 and 2.10 dB on JUST, while reducing mean MAE by 20.3% and 19.0%, respectively. On SynthRAD2025, projection consistency and equivariant errors were reduced by 55.0% and 41.4% relative to DDPM. These results demonstrate that combining a volumetric diffusion prior with scanner geometry and scan specific projection measurements improves quantitative CBCT to CT synthesis across both simulated and measured projection domains. Code available after publication at https://github.com/ALZAHRAALTALIB/EPC-RawDC.

preprintarxiv

Morphology-Aware Channel-Decoupled Mamba Network for Medical Image Segmentation

Chenchen Wang, You Zhou

Chenchen Wang, You Zhou

First announced by arXiv: 2026-10-30

ai for sciencevision
Abstract from arxiv

Accurate multi-organ segmentation in computed tomography (CT) is essential for computer-aided diagnosis, treatment planning, and disease monitoring. However, substantial variations in organ shape and size, together with low tissue contrast and ambiguous boundaries, complicate the modeling of heterogeneous anatomical structures. To address these challenges, we propose a Morphology-Aware Channel-Decoupled Mamba Network (MCDNet), which integrates adaptive local structural enhancement with channel-decoupled long-range modeling. Specifically, we introduce a Morphology-Aware Channel-Decoupled State-Space (MCSS) block that divides feature channels into separate processing groups, allowing differentiated structural representations to be learned within an efficient state-space framework. Within each group, a Morphology-Aware Enhancement Module (MAEM) combines deformable convolutions with channel attention to adapt local feature extraction to anatomical shape variations. Group-wise state-space modeling then captures long-range spatial dependencies, and channel gating adaptively integrates the resulting features. Experiments on the Synapse abdominal CT dataset demonstrate the effectiveness of MCDNet, achieving an average Dice Similarity Coefficient of 81.61% for multi-organ segmentation.

preprintarxiv

Learning a Motion Manifold to Constrain Ambiguity in Unsupervised 4D Medical Image Interpolation

Haojin Li, Huazhu Fu, Heng Li +1 authors

Haojin Li, Huazhu Fu, Heng Li, Jiang Liu

First announced by arXiv: 2026-10-30

ai for sciencevision
Abstract from arxiv

Unsupervised 4D medical image interpolation reconstructs intermediate anatomical states from temporally sparse observations without intermediate supervision. Distinct motion fields may attain comparable endpoint agreement while producing different intermediate anatomy, giving rise to motion ambiguity. This ambiguity is difficult to constrain when many independently adjustable motion variables must be estimated from the observed endpoints. We develop a framework that learns a motion manifold to restrict candidate motion fields while retaining sample-specific variation. Cross-Sample Spectral Basis Learning extracts recurring motion structure from endpoint-derived dense estimates and encodes it in a shared spectral basis. Sample-Conditioned Cayley Basis Reorientation uses predicted motion coordinates to rotate the effective motion directions for each endpoint pair without increasing the number of independent coordinates. Their composition defines a nonlinear family of complete velocity fields across endpoint pairs, accommodating anatomical and motion-state differences within a restricted representation. Integrating each predicted field supports bidirectional reconstruction at arbitrary intermediate times. Theoretical analysis establishes sufficient conditions under which endpoint observations distinguish nearby motions within the learned family. Experiments on ACDC and 4D-Lung demonstrate state-of-the-art performance among the evaluated methods trained without intermediate volumes and competitive results against methods using intermediate supervision.

preprintarxiv

Fisher Contrastive Learning to Mitigate Feature Suppression: A Case Study in Acute Promyelocytic Leukemia Diagnosis

Shushan Wu, Yongkai Chen, Xilin Gong +3 authors

Shushan Wu, Yongkai Chen, Xilin Gong, Yufang Liu, Wenxuan Zhong, Ping Ma

First announced by arXiv: 2026-10-30

ai for sciencelearning optimization
Abstract from arxiv

Self-supervised contrastive learning (SSCL) learns representations by contrasting augmented views of the same sample, but it can exhibit feature suppression, where dominant or easy-to-learn factors suppress other class-relevant signals, degrading the performance of representations, particularly in high-dimensional data with heterogeneous features. We introduce Fisher Contrastive Learning (FCL), which uses a regularized Fisher trace criterion to address feature suppression. FCL learns embeddings by maximizing the discriminative strength of Fisher discriminant functions, producing representations that preserve class-relevant information implied by the augmentation process. We prove that the representations learned by FCL could alleviate the feature suppression effects. We demonstrate FCL on simulated benchmarks designed to induce feature suppression and on a real-world biomedical application, pretraining on large white blood cell microscopy image dataset and transfer learning for diagnosis of acute promyelocytic leukemia in an external cohort. In all experiments, FCL outperforms the self-supervised baselines and yields more robust and discriminative representations.

preprintarxiv

From extreme weather to agricultural consequences with agentic AI

Minghan Yu, Mengyu Dai, Yixin Wen +1 authors

Minghan Yu, Mengyu Dai, Yixin Wen, Haizhao Yang

First public release: 2026-10-29

ai for sciencereasoning agents
Abstract from arxiv

Extreme weather is forecast days ahead, yet its consequences for agriculture remain hard to predict: a forecast says where a storm will strike, not which crops will suffer or how much is at risk, and the records that could tell span many sources. We present WxCrop, the first agent that judges agricultural hazards from physically interpretable weather indices examined by causal analysis, and the first that combines weather and agricultural information to predict crop loss reliably for past and forecast dates. We demonstrate it in Florida on hurricanes, freezes and dry heat, with a loss model calibrated on insurance records for each, and the same procedure extends to other hazards and areas. Three checks show reliability: the hurricane index detects recorded cyclone days with an AUC of 0.98, recorded losses in held-out years are reproduced to within 2%, and independent production records confirm the county rankings (rank correlation 0.63). Users ask the agent for each crop group's loss as a fraction of expected season value, every number sourced, so that governments, growers and scientists respond to agricultural disasters quickly.

preprintarxiv

Testimony from Timelines: Evidence-Grounded Significance Testing of Temporal Clinical Hypotheses

Chengyang He, Wenlong Zhang, Koduvayur Subbalakshmi +1 authors

Chengyang He, Wenlong Zhang, Koduvayur Subbalakshmi, Ping Wang

First public release: 2026-10-29

ai for sciencelanguage
Abstract from arxiv

Ask a language model whether sales tend to dip after a product recall, or whether one side effect tends to follow another after a vaccine, and it answers in a fluent sentence that reads like a finding, with no test behind it. Assertions about how events unfold across many cases fill the Web, and each is a temporal hypothesis that only a significance test over the right records can settle. The verifier must specify the null, select the test and decide which records bear on the hypothesis, and any of these choices can go wrong while the conclusion still comes out right. Yet benchmarks for language-model data analysis grade only the conclusion, with the relevant data handed over. We study the problem in health, where a wrong verdict is costly, and present STRATA, a benchmark that grades every decision on the way to a verdict: 8,735 hypotheses over the clinical timelines of vaccine adverse-event reports, with gold plans, evidence sets, p-values and verdicts derived under a released codebook and reproduced by a deterministic oracle. We also propose ART (articulate, retrieve, test), a staged paradigm that exposes each decision as an inspectable output. Extensive experiments with five model configurations show that systems fail mostly at choosing which records count, a verdict-evidence gap that accuracy alone conceals. ART closes most of this gap and brings a 31B open model to within 0.01 of the frontier models under the same paradigm; the frontier models succeed once given the codebook.

preprintarxiv

Collaborative AI agents for autonomous experimental research with solid-state quantum spins

El Mustapha Mansouri, Eikichi Kimura, Masato Koga +1 authors

El Mustapha Mansouri, Eikichi Kimura, Masato Koga, Keigo Arai

First public release: 2026-10-29

ai for sciencereasoning agents
Abstract from arxiv

An autonomous research laboratory could conduct an entire study, from formulating questions to preparing manuscripts. Artificial intelligence (AI) offers one route towards this goal. Recent AI systems take on several research roles, but may draw conclusions that the evidence does not support. Here, we present an autonomous research laboratory in which agents based on large language models assess one another's work and can stop or redirect investigations. They can generate and reject research questions, require separate theoretical checks and conduct experiments designed to challenge their claims. We demonstrate these capabilities by investigating ensembles of quantum spins in diamond. The agents derived the minimum number of calibration settings needed to predict responses to a defined family of microwave pulse sequences. They checked the result computationally and designed experiments to distinguish competing predictions. An initial experiment agreed with the theoretical predictions, but repeated reference measurements showed that the signal was drifting during data collection. The agents therefore treated the result as inconclusive and revised the measurement protocol without relaxing the acceptance criteria. The revised experiment met those criteria and supported the theoretical predictions. This study demonstrates that collaborating AI agents can select research questions, derive theoretical results and test their predictions experimentally.

preprintarxiv

Advancing Clinical Genomic Analysis with a Skill-Centred Agent

Qiaoyu Zheng, Weike Zhao, Yanjie Fan +10 authors

Qiaoyu Zheng, Weike Zhao, Yanjie Fan, Ye Cao, Mengqi Jiang, Xiao Zhou, Xiaoman Zhang, Pengcheng Qiu, Yongguo Yu, Yanfeng Wang, Ya Zhang, Chaoyi Wu, Weidi Xie

First public release: 2026-10-29

ai for sciencereasoning agents
Abstract from arxiv

Clinical genomic analysis requires experts to integrate evolving guidelines, databases, and computational evidence. As sequencing has become increasingly accessible, this complex and labor-intensive process has become a major bottleneck to the timely use of genomic information in clinical decision-making. To fill this gap, we developed ClinGeX, a large-language-model agent that composes 105 curated executable skills through task-specific retrieval and dependency-aware orchestration. On 223 temporally held-out benchmark cases, ClinGeX achieved 71.7\% macro-averaged task-level concordance with expert reference classifications, compared with 45.7\% for the strongest comparator. In a three-condition, counterbalanced human-AI collaboration study, 45 clinical genomic professionals assessed 135 clinically derived cases under routine (no AI assistance), DeepSeek-assisted and ClinGeX-assisted conditions. ClinGeX assistance increased raw case-level concordance across criterion-level variant analysis, genomic interpretation in rare disease and molecular oncology decision-making (51.1\%, 57.8\%, 64.4\% versus 15.6\%, 31.1\%, 20.0\% in comparator conditions) and reduced reported interpretation time in all scenarios. During an exploratory one-month real-world non-interventional assessment, 11 experienced professionals submitted feedback on 96 self-selected analysis episodes and reported frequent conclusion adoption and time savings. These findings support executable domain skills as a promising approach to augment specialist genomic interpretation.

preprintarxiv

NEOPIC: A Neural Operator Framework for Particle-based Kinetic Plasma Simulations

Sriramkrishnan Muralikrishnan, Chelsea Maria John, Jeffrey Kelling +3 authors

Sriramkrishnan Muralikrishnan, Chelsea Maria John, Jeffrey Kelling, Michael Bussmann, Robert Speck, Paul Gibbon

First public release: 2026-10-29

ai for sciencelearning optimization
Abstract from arxiv

We introduce NEOPIC, a framework for learning the field operator in particle-based methods applied to kinetic plasma simulations. Its key novelty is a neural operator that acts directly on the empirical measure of the particles, rather than on a grid, and is evaluated at the particle positions. No mesh or tree is needed and, unlike grid-based neural operators, no deposition onto a mesh takes place, so the particle noise that dominates the inputs of particle simulations is not aliased. Since it replaces only the field solve, it serves as a plug-and-play field solver for particle-based methods: it can be trained on data from particle-in-cell, particle-in-Fourier or tree codes, and combined with any time integrator, including implicit schemes. We prove that the discrete evaluation coincides with the continuous operator at any number of particles (representation equivalence) and derive an error analysis that separates sampling, learning and time-stepping errors: up to the learning error, NEOPIC has the error structure of standard Monte Carlo particle methods. We show that the particle noise in the training data acts as an implicit regularizer, which gives guidance on the number of training particles in relation to the particle numbers used at inference. A complexity analysis shows that NEOPIC is an $O(N_p)$ method whose constants are set by the architecture alone, independently of any mesh or tree. Numerical experiments on electrostatic benchmarks in two and three dimensions, including Landau damping, two-stream and bump-on-tail instabilities, a cyclotron mini-app and a Penning trap, confirm the theoretical findings. A single model trained on several mini-apps generated by different reference methods captures all of them and remains stable up to twice the training time window, which points towards foundation models for fields in particle-based methods.

preprintarxiv

Fast and accurate neural triage decoding of ultra-high-rate quantum LDPC codes

Hong-Ye Hu, Zhenlai Wang, Binzhao Luo +2 authors

Hong-Ye Hu, Zhenlai Wang, Binzhao Luo, Tao Xiang, Chen Zhao

First public release: 2026-10-29

ai for sciencelearning optimizationreasoning agents
Abstract from arxiv

Quantum error correction is essential for fault-tolerant quantum computing. High-rate quantum low-density parity-check (qLDPC) codes have emerged as a promising approach to reducing the substantial physical qubit overhead of quantum error correction, enabling encoding rates exceeding $1/2$ in blocks of approximately one thousand physical data qubits. However, their practical implementation requires decoders that combine high accuracy with low latency to keep pace with quantum hardware. Existing decoders of high-rate qLDPC codes can achieve high accuracy but often incur substantial computational latency, whereas neural network decoders have yet to be demonstrated for high-rate qLDPC codes. Here, we introduce \emph{neural triage decoding}, a framework that uses syndrome consistency to adaptively allocate neural computation. A local neural message-passing network rapidly predicts error corrections, additional iterations reduce residual syndrome violations, and a rarely invoked diversification stage searches for consistent corrections to the remaining shots. We demonstrate that the \texttt{Triage} decoder can decode ultra-high-rate qLDPC codes encoding a few hundred logical qubits, including lifted-product and Kasai codes, achieving state-of-the-art accuracy comparable to the near optimal algorithmic decoders while reducing decoding latency by approximately one to two orders of magnitude. Our framework is inspired by a rigorous analysis of the exact bitwise marginal decoder, revealing a distance-independent syndrome-inconsistent error floor. In addition, we show the robustness of neural network decoders to mismatched error priors. Our results establish adaptive neural decoding as a promising route towards fast, accurate, and scalable quantum error correction in the near term.

preprintarxiv

Reinforcement learning for control of partial differential equations

Nicolò Botteghi, Matteo Tomasetto, Andrea Manzoni

Nicolò Botteghi, Matteo Tomasetto, Andrea Manzoni

First public release: 2026-10-29

ai for sciencelearning optimization
Abstract from arxiv

Controlling dynamical systems governed by partial differential equations (PDEs) remains a challenging task in scientific computing, owing to high-dimensional state spaces, distributed actuation, nonlinear dynamics, and stringent real-time constraints. Reinforcement learning (RL) has emerged as a promising paradigm for synthesizing feedback controllers that adapt to varying operating conditions and can be deployed efficiently in real-time. This review provides a unified perspective on RL and PDE-constrained optimization, and surveys model-free, model-based, and multi-agent RL approaches to PDE control, with particular emphasis on sample efficiency, generalization across parametric variations, and scalability to high-dimensional problems. Two demonstrative examples, the stabilization of a chaotic system and a flow control problem, illustrate the performance and pitfalls of RL agents in practice. Finally, we discuss evaluation and benchmarking practices, current limitations, and open research directions toward reliable, data-efficient, and scalable RL for scientific computing.

preprintarxiv

Framework-Conditional Open Materials Generation

Maya M. Martirossyan, Hillary Pan, Philipp Höllmer +1 authors

Maya M. Martirossyan, Hillary Pan, Philipp Höllmer, Stefano Martiniani

First public release: 2026-10-29

ai for sciencelearning optimization
Abstract from arxiv

Theoretical predictions of novel materials rely on a variety of techniques, from data-mining-based ion substitution methods to fully de novo generative models. Each approach imposes specific constraints and encounters unique challenges when extrapolating beyond the distribution of known materials to discover new ones. The foremost goal of materials generation is to produce stable, unique, and novel (S.U.N.) structures. Predicted structures that meet these criteria, however, typically result from novel chemical compositions mapped onto known structural prototypes or frameworks. We leverage this heuristic insight to present a new generative paradigm for the de novo prediction of inorganic crystalline materials constrained by their structural framework---i.e., the unit cell shapes and respective particle positions. Our method, termed OMatG-FC (Open Materials Framework-Conditional Generation), learns via a combination of discrete flow matching on the atomic species and stochastic interpolants for the volume scaling of the unit cell lattice, while fixing in-place the fractional coordinates and the unit-volume lattice vectors, dramatically reducing the dimensionality of the problem compared to unconstrained (framework-free) generation. Our method is more flexible than existing prototype-constrained methods, demonstrating capability for discovery of unseen, stable prototypes derived from known structural frameworks. We also investigate the number of unique frameworks in the MP-20 dataset, demonstrating the propensity of duplicate frameworks within the dataset and providing a framework-split version. We benchmark the performance of our model using the LeMat-GenBench suite using three ML interatomic potentials and achieve state-of-the-art S.U.N. rate below the convex hull, eschewing the need to learn atomic packings for materials discovery.

preprintarxiv

Uncertainty-aware Feedback Loop Diagnosis: integrating reinforcement learning and conformal prediction for reliable wafer defect classification

Aleksandr Dekhovich, Carlas Smith, Oleg Soloviev

Aleksandr Dekhovich, Carlas Smith, Oleg Soloviev

First public release: 2026-10-29

ai for sciencelearning optimizationvision
Abstract from arxiv

Semiconductor manufacturing is a complex, multi-step process that requires both high precision and low operating costs. Therefore, detecting defects in a high-volume setting is an important component of wafer map analysis for reliable production. However, most state-of-the-art deep learning approaches require a full scan of the surface, which hinders the development of high-throughput inspection systems. To address this problem, we propose Uncertainty-aware Feedback Loop Diagnosis (UFLD), a novel algorithm that employs reinforcement learning for adaptive measurement acquisition and provides a prediction uncertainty level after each step, stopping the process once sufficient information is obtained. Unlike existing methods that rely on ensemble models or auxiliary confidence estimation deep learning models, UFLD utilizes a more parameter-efficient conformal prediction framework to determine the optimal stopping time. The proposed UFLD reduces acquisition time by about $40\%$ and achieves $98.4\%$ inspection accuracy, without requiring an additional learned confidence-estimation network. We validated our approach on the MixedWM38 dataset, demonstrating its advantages over existing adaptive acquisition procedures and standard convolutional neural networks.

preprintarxiv

Agentic LLM reasoning in pediatric diabetes outcome prediction from multimodal medical records

Daniel Palacios, Guantong Qi, Anna Kadi +8 authors

Daniel Palacios, Guantong Qi, Anna Kadi, Natali Borrego, Sukru Aras, Michael L. Ferm, Elizabeth Kubota-Mishra, Maria J. Redondo, Zhandong Liu, Mustafa Tosur, Hu Chen

First public release: 2026-10-29

ai for sciencelanguage
Abstract from arxiv

Large language model (LLM) agents are proposed for clinical prediction but are untested in pediatrics, where cohorts are small and outcomes are uncommon. Using records from 2,489 youth with type 2 diabetes (T2D) and 4,018 with type 1 diabetes (T1D), spanning structured data, note-derived social determinants and, in T1D, continuous glucose monitoring data, we predicted seven T2D outcomes, four also in T1D, at 24 months from 18 months of follow-up. CEDAR (Clinical Evidence-Driven Agent for Risk-prediction), an evidence-citing, self-auditing LLM pipeline, outperformed trained machine learning in both cohorts (pooled area under the receiver operating characteristic curve 0.815 versus 0.656 to 0.700 in T2D and 0.756 versus 0.603 to 0.631 in T1D), most on the sparsely screened outcomes. Only 4 of 70,246 values it cited did not match the chart. Reading only the evidence and reasoning cited by CEDAR, two pediatric endocrinologists reached the same prediction as CEDAR in about nine of ten cases, agreeing with each other on 90.5%.

preprintarxiv

Radiology Guideline-derived Decision Graph for Efficient Clinical Decision Support

Xuewen Zhou, Zhen Chen

Xuewen Zhou, Zhen Chen

First public release: 2026-10-29

ai for sciencereasoning agentsvision
Abstract from arxiv

Radiological risk stratification and management planning are essential downstream tasks in medical imaging. Automating these tasks is challenging because clinical guideline criteria are distributed across prose, tables, and cross-referenced definitions. We present Guideline-derived Decision Graph (GDGraph), a framework that decouples guideline compilation from case evaluation. During compilation, a large language model partitions guidelines into section-based chunks, extracts local decision subgraphs with linked definitions, and aggregates related branches into an executable decision graph. During inference, a fast System One model answers localized clinical questions while deterministic traversal resolves Boolean logic, turning opaque single-pass predictions into a traceable decision path without task-specific training. Across 347 cases spanning renal cyst, adnexal mass, and thyroid nodule guidelines, GDGraph improves System One accuracy from 57.3% to 90.8%, outperforming retrieval-augmented GPT-4o (80.1%) and graph-guided GPT-4o with chain-of-thought (82.7%) at substantially lower latency and cost. The source code will be available.

preprintarxiv

From MS/MS evidence to adaptive spectroscopic characterization: Reinforcement learning guided by candidate molecular structures

Bowen Gao, Lei Zhu, Yiying Wang +1 authors

Bowen Gao, Lei Zhu, Yiying Wang, Wenjie Yu

First public release: 2026-10-29

ai for sciencelearning optimization
Abstract from arxiv

Small-molecule identification from tandem mass spectrometry (MS/MS) may require complementary measurements. Herein, we propose a structure-informed deep Q-network (SI-DQN) that uses existing MS/MS evidence to decide whether further characterization is needed, which measurement to request, and when to stop. The policy combines spectral representations and candidate rankings with score-weighted descriptors of the candidates' chemical features and structural differences. The policy was evaluated on 79,462 held-out samples with simulated MS/MS, infrared (IR), and nuclear magnetic resonance (NMR) spectra from the Multimodal Spectroscopic Dataset. Evaluation used fixed hard candidate sets containing the correct structure and equal normalized acquisition costs. Averaged across three training runs, SI-DQN increased Top-1 accuracy from 80.10% to 93.78% for positive-ion MS/MS starts and from 70.44% to 93.31% for negative-ion starts. The corresponding mean additional measurement counts were only 0.227 and 0.340 per sample, respectively. Complete acquisition achieved 97.72% accuracy with four additions, whereas SI-DQN reduced the additional measurement count by 94.3% and 91.5%. Relative to a rule-based policy, SI-DQN reduced the composite loss combining terminal ranking error and acquisition cost by 19.3% and 25.5%. Adding structural information to DQN further improved accuracy while reducing requests across all three training runs. At comparable ranking uncertainty, SI-DQN increased request rates relative to DQN more strongly in groups with high structural disagreement, where larger reductions in composite loss were also observed. Together, these results support using the ambiguity among candidate structures after MS/MS analysis to guide further characterization, providing a quantitative basis for balancing identification performance against subsequent measurement effort.

preprintarxiv

BRIDGE: Learning Brain-Gut Metabolic Evidence for Alzheimer's Disease Diagnosis

Pengli Zhu, Ruxi Chang, Tianliang Yao +7 authors

Pengli Zhu, Ruxi Chang, Tianliang Yao, Yu Jiang, Shengyuan Liu, Yiyang Lin, Xiaoyi Duan, Shuang Wu, Yixuan Yuan, the Alzheimer's Disease Neuroimaging Initiative

First public release: 2026-10-29

ai for sciencevision
Abstract from arxiv

Alzheimer's disease (AD) diagnosis may benefit from gut metabolic information associated with brain-gut interactions, yet existing models largely analyze cerebral glucose metabolism alone. Although whole-body fluorodeoxyglucose positron emission tomography (FDG-PET) can provide paired brain-gut observations, routine brain examinations rarely include gut imaging, limiting direct use of this information for diagnosis. In this paper, we present BRIDGE (Brain and Gut Representation Integration via Distribution-Guided Enhancement), a two-stage framework for transferring brain-gut metabolic knowledge to brain-only diagnosis. Specifically, BRIDGE integrates a conditional brain-to-gut latent transport module and a disease-evidence-guided cerebral pathway to capture subject-specific cross-organ correspondence and disease-relevant cerebral representations. For the cerebral pathway, a large language model (LLM) helps organize literature-derived descriptors into human-approved semantic anchors that guide feature learning. Additionally, we introduce a counterfactual-guided residual fusion mechanism, which uses matched and non-matched virtual-gut evidence to supervise a confidence gate and dynamically regulate the contribution of transported cross-organ information. At inference, BRIDGE exploits complementary gut-related context using brain PET alone, without measured gut PET. Extensive experiments across public and private cohorts demonstrate that BRIDGE outperforms brain-only and cross-organ baselines, achieving AUC gains of 6.0% and 5.2% over its brain-only counterpart for CN/MCI and CN/AD diagnosis, respectively. Notably, its ability to transfer complementary brain-gut metabolic context while preserving brain PET as the sole inference input highlights its potential for clinically practical diagnosis. Our code is available at https://github.com/CUHK-AIM-Group/BRIDGE.

preprintarxiv

What Makes Medical Examination Items Difficult? Using Large Language Models to Explore Patterns Associated With Empirical Item Difficulty

Xiaomeng Xiong, Marcus Walker, Yanlin Jiang

Xiaomeng Xiong, Marcus Walker, Yanlin Jiang

First public release: 2026-10-29

ai for sciencefoundation modelslanguagereasoning agents
Abstract from arxiv

Research on medical item difficulty has largely focused on prediction rather than on identifying interpretable patterns associated with empirical difficulty. This study used empirical difficulty labels to guide large language models (LLMs) in inducing difficulty rubrics and examined how rubric guidance affected LLM difficulty judgments. Using training items and their empirical difficulty estimates from the United States Medical Licensing Examination (USMLE) and the Physician Assistant National Certifying Examination (PANCE), Claude Opus 5 induced separate rubrics for absolute and pairwise difficulty judgment. None of the induced rubrics treated surface features, such as stem length, option count, or images, as major sources of difficulty. Several patterns emerged across both examinations, including cue convergence, misleading cues, and option competition, although their specific forms differed. Retrieval of knowledge that could not be derived from the stem was particularly prominent in the PANCE rubrics, whereas the USMLE rubrics placed greater emphasis on integrating multiple clinical cues. We compared commercial and open-weight LLMs on held-out items under unguided and rubric-guided conditions. Rubric guidance changed how models used the difficulty scale but did not consistently improve performance. In absolute judgments, guidance encouraged broader use of the scale and generally improved coarse-grained agreement, without consistently improving rank ordering. In pairwise comparisons, its effects varied across models and examinations, and judgments became more sensitive to presentation order. These findings suggest that the value of label-guided rubric induction may lie more in generating interpretable, testable hypotheses from empirical difficulty data than in reliably improving difficulty judgments.

preprintarxiv

Does the Citation Matter? Quality, Grounding, and Physician-Rubric Accuracy of Google's AI Overviews for Medical Information

Sam Agnoli, Brigid Reilly, Lily Barna +1 authors

Sam Agnoli, Brigid Reilly, Lily Barna, Emőke-Ágnes Horvát

First public release: 2026-10-29

ai for sciencelanguage
Abstract from arxiv

Google's AI Overviews (AIOs) are the first result users encounter when searching the web, shifting the work of selecting and evaluating sources from the user to Gemini. This may be especially consequential for health information, given that Google's traditional algorithm was designed to prioritize quality sources, and inaccurate information carries health risks. We evaluated 3,611 benchmark health questions, comparing each AIO against that question's top five traditional results on source selection and quality. We also evaluated the AIOs' statement grounding in their cited sources and how accurate AIOs were against physician-written rubrics. Overviews appeared for 96.4% of questions but drew on substantially different evidence than traditional search: only 44.4% of the top five results were cited by the corresponding AIO, which instead overrepresented commercial health publishers (e.g., WebMD, Healthline) at the expense of academic and government sources (e.g., Cleveland Clinic, National Health Service). AIO-cited pages scored lower than traditional results on four of six well-established credibility criteria. The grounding of AIO statements to their sources was poor: after correcting for classifier error, an estimated 56.7% of cited statements were supported by their cited page, and a further 20.8% of all statements were factual claims with no citation at all. When AIOs were graded against physicians' rubrics, they earned 38.2% of all available points (e.g., accuracy 54.2%, completeness 21.6%), and among the subset of AIOs whose physician rubric anticipated a specific inaccurate or potentially harmful claim, 22.2% of AIOs contained the harmful content. Notably, the accuracy of AIOs was unrelated to the grounding of their statements. We recommend AIO literacy interventions for users and holding AIOs at least to Google's own health-ranking standards.

preprintarxiv

Class-aware Latent Attention Replay (CLAR): Class Incremental Hazard Diagnosis for Resilient AI in the Manufacturing Industrial Internet

Avranshu Mahanty, Ran Jin, Yingyan Zeng

Avranshu Mahanty, Ran Jin, Yingyan Zeng

First public release: 2026-10-29

ai for sciencelearning optimization
Abstract from arxiv

Artificial Intelligence (AI) systems provide critical computation services in the Manufacturing Industrial Internet (MII), and their resilience depends on timely diagnosis of hazards across the data, AI pipeline, and cyber-physical layers. During operation, new hazard types keep emerging with only a few samples each, hazards co-occur, and the diagnosis model runs on memory-constrained computation nodes. Replay-based class-incremental learning (CIL) can learn new hazard classes while revisiting a small memory of past samples, but existing methods assume single-label, balanced streams, store high-dimensional raw samples, and select them independently of the classifier. We propose Class-aware Latent Attention Replay (CLAR), which combines a dual buffer that stores mostly compact latent representations with a few raw samples, an Attention Leverage Score (ALS) that upper-bounds the classifier logit and guides class-balanced reservoir sampling, and an exponential-moving-average teacher that slows latent-space drift. For an idealized buffer model, we prove that the buffer is class-balanced and follows an ALS-weighted class distribution, and that below a critical per-class capacity, ALS-guided replay has a lower replay-gradient error than class-balanced uniform replay. In the case study, On hazard diagnosis data from an MII testbed, CLAR achieves the highest mean average weighted F1 score among the evaluated replay methods with the same buffer size

preprintarxiv

HERA: Assessing an Autonomous Agent for Quantum Device Measurement

Zachary W. Gomez, Nathan Bittner, Jordan T. McCourt +7 authors

Zachary W. Gomez, Nathan Bittner, Jordan T. McCourt, Qingrui Cao, Sandesh S. Kalantre, Benjamin H. Alexander, Zhiren Zheng, Kenji Watanabe, Takashi Taniguchi, Aaron Sharpe

First public release: 2026-10-29

ai for sciencereasoning agents
Abstract from arxiv

Large language model agents have begun to carry out laboratory measurements, but their scientific conclusions are useful only if they hold up under scrutiny. Demonstrating this requires controlled studies because models are stochastic and the context a model is given steers its conclusions. Here we introduce HERA, an autonomous agent designed to carry out cryogenic transport measurements of quantum devices. HERA draws on a knowledge base curated by lab members that holds measurement protocols, software tools, and literature references. We assessed HERA with a blinded trial against an expert on the stacking order of two multilayer graphene devices, an ablation of its knowledge base, and hundreds of offline replays in which models designed the trial's central measurement without running it. HERA's conclusions matched the expert's sealed conclusions on both tested devices. The ablation and the replay studies measured the impact of the knowledge base across different models, showing that with it every model designed better measurements and reasoned more soundly. To test how readily HERA extends to a new problem, we tasked it with finding and characterizing superconductivity in a different material system. This required a few hours of expert time to develop a new experimental protocol, after which HERA did both autonomously. These results show that, with a knowledge base designed for the task, language model agents are capable of sound experimental science.

preprintarxiv

Certified Access: Test-Time Compute on Conservative Physics-Structured AI Memory

Pratik Jawahar, Riccardo Maggioni, Jonas Petersen +5 authors

Pratik Jawahar, Riccardo Maggioni, Jonas Petersen, Matteo Cozzi, Gian-Alessandro Lombardi, Marek Gajewski, Camilla Mazzoleni, Federico Martelli

First public release: 2026-10-29

ai for sciencereasoning agentsretrieval memory
Abstract from arxiv

Test-time compute mechanisms, such as retries, confidence-based escalation and non-local routing, are conventionally deployed as black-box additions to trained models. They typically add forward passes or halting heads, but give no structural account of what the extra compute buys or what it costs against the model's stability guarantees. We therefore propose a theoretical and empirical framework for test-time compute on a Latent Dynamics Model used as the memory. When an encoder's latent state $(q,p)$ is advanced by a damped symplectic (velocity-Verlet) step of a learned Hamiltonian, every mechanism that expands access has an exact phase-volume Jacobian, a bounded energy change and an exact latch-transport law. We split reachability failures into escape failures and reach failures. A Lorentz squeeze resolves escape failures by injecting bounded, re-absorbable energy. A gated canonical translation (a one-step channel across $C_T$) resolves reach failures at $\detJ=1$ exactly. We verify this certificate stack on a designed analytic testbed. Reaching just beyond $C_T$ with the squeeze requires energy that grows quadratically in the excess distance. The gated channel's energy cost equals the potential difference between its endpoints, which is zero on the matched channel measured here, and so does not grow with distance in this testbed. An untrained state-replacing map annihilates phase volume and erases stored charge, while the gated channel transports it. On a learned physics-structured memory, we show calibrated compute rationing and evaluate the scaling limits of non-local routing against a physics-free baseline. The main contribution is the formalization and verification of the certificate stack, not benchmark performance.

preprintarxiv

PhysicsNeMo-Mesh: GPU-Native Meshes and Simulation Cases for Physics AI

Peter D. Sharpe, Corey Adams, Negin Sobhani +1 authors

Peter D. Sharpe, Corey Adams, Negin Sobhani, Sanjay Choudhry

First public release: 2026-10-29

ai for sciencelearning optimization
Abstract from arxiv

PhysicsNeMo-Mesh is the mesh module of the open-source PhysicsNeMo library. It provides mesh processing similar to PyVista, but on the GPU, in batches, and inside PyTorch's automatic differentiation. Like xarray for unstructured meshes, it attaches semantics to data: fields on points, cells, and whole meshes have names and shapes, and a simulation case keeps the complete PDE problem specification, including boundary conditions and their prescribed values. It addresses three problems that plague machine learning for physical simulation. First, GPU utilization is bottlenecked by I/O, because samples are very large relative to the compute per forward pass. Second, because traditional preprocessing is expensive, it is necessarily done once, during curation, rather than differently for each model and workflow at the point of use. Finally, advanced equivariant and mesh-native architectures require information that curation ordinarily discards. Fast GPU mesh processing makes it practical to preprocess at the point of use: on one GB200 GPU, mesh operations run $6.2\text{--}1{,}068\times$ faster than VTK with 72 threads, and loading a whole case is $8.0\text{--}88\times$ faster than reading its VTK files ($8.0\times$ when both read the same fields). Overlapped with training, this preprocessing costs $2.1\%$ of throughput for a $127\,\text{ms}$ Transolver step. So one dataset serves many models and workflows: in PhysicsNeMo's public recipe, one stored DrivAerML dataset feeds Transolver, GeoTransolver, and GLOBE. PhysicsNeMo-Mesh combines the speed of an intermediate array store with the flexibility of an archival format such as VTK. When shapes and wall conditions both vary, per-boundary conditions cut a heat-conduction error from $87\%$ to $6\text{--}9\%$. And by keeping field ranks and named boundaries, it retains the semantic structure that next-generation architectures will need.

preprintarxiv

Tabular foundation models are not a shortcut to calibrated clinical risk prediction: a pre-registered simulation against the true risk

Ebrahim Khaled Ebrahim

Ebrahim Khaled Ebrahim

First public release: 2026-10-28

ai for sciencefoundation modelslearning optimization
Abstract from arxiv

Tabular foundation models are pretrained networks that predict risk from a table without fitting a model. Whether their risks are correct (calibrated) has been judged on real data, where true risk is unknown. In a pre-registered simulation with known true risks, we compared TabPFN-3.5, TabICLv2 and Mitra-v2 with Firth logistic regression with intercept correction (FLIC) in 58 scenarios and 1,000 random designs, then on four clinical data sets. Foundation models were not a shortcut to calibration. Their calibration slope matched FLIC's within the pre-registered margin in 36 or 37 of 48 core scenarios and was better only at n = 200 with a 3% event rate. Even 3,000 patients were often not enough: with FLIC, TabPFN-3.5 or Mitra-v2, 63%-83% of samples gave risks close to the truth in average, intercept and slope at event rates of 10% and 30%, and 35%-50% at 3%. TabICLv2 did worse (8%-39% and 1%-3%). Across the random designs, foundation models had a lower true calibration error than FLIC beyond the margin in 25%-38% and a higher one in none, though small losses were predicted at n = 3000. On real data, no model resisted a change in event rate between populations; recalibration on 500 local patients largely repaired it.