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01.
arXiv (CS.CL) 2026-06-16

Exploring Extrinsic and Intrinsic Properties for Effective Reasoning with Code Interpreter

Reasoning with a Code Interpreter (CI) has emerged as an effective paradigm for enhancing the reasoning capabilities of large language models (LLMs) through executable computation and iterative verification. Despite its growing adoption, the behavioral properties underlying effective code reasoning remain largely underexplored. In this work, we investigate code reasoning from two distinct perspectives inspired by prior studies of natural language reasoning: extrinsic properties, represented by crucial tokens, and intrinsic properties, represented by code-specific cognitive behaviors. Across multiple LLMs, we find that stronger CI reasoning models consistently exhibit a higher prevalence of crucial tokens and cognitive behaviors, particularly verification, backtracking, and backward chaining. Building on these observations, we examine how these properties can be leveraged during both inference and training. At inference time, appending code-specific crucial tokens improves performance on several reasoning capabilities, including mathematical, ordering, and optimization, while yielding limited benefits elsewhere. At training time, augmenting a state-of-the-art framework with code-specific cognitive behaviors improves supervised fine-tuning and reinforcement learning performance in two of three evaluated models. Further analysis shows that these behaviors reduce overthinking in incorrect responses and improve token efficiency, while also revealing factors that limit gains in a certain model. Our findings provide the first systematic characterization of effective reasoning with CI and demonstrate both the potential and limitations of leveraging key properties to improve CI-based reasoning.

02.
arXiv (CS.LG) 2026-06-18

Investigating Inductive Biases for Machine Learning Emulation of Sudden Stratospheric Warmings in Idealised Isca Simulations

arXiv:2606.18857v1 Announce Type: new Abstract: Machine-learning emulators are increasingly used for weather prediction and have the potential to extend skill on subseasonal-to-seasonal timescales by learning dynamically important sources of predictability. A key challenge is whether the models can exploit predictability anchors, such as stratospheric variability, that influence tropospheric circulation beyond short lead times. We test how architectural inductive bias affects emulation of sudden stratospheric warming (SSW) dynamics using paired idealised Isca simulations that differ only in an imposed wave-2 heating perturbation. Across convolutional, transformer, and graph-based architectures trained for one-step prediction, model differences are modest when the stratosphere is dynamically quiet but widen substantially when SSW-like variability is active. Our results identify explicit three-dimensional vertical coupling as a key inductive bias for machine-learning emulation of stratospheric dynamics. However, Eliassen-Palm flux diagnostics show that low forecast error does not guarantee physically faithful wave-mean-flow interaction, with coherent errors remaining in stratospheric wave-driving structure.

03.
arXiv (CS.CV) 2026-06-18

Automatic ply-specific analyses of CFRP micrographs using shortest-path-based ply distinction

We present an automated approach to distinguish between ply instances in semantic segmentation masks of high-resolution carbon-fiber reinforced polymer micrographs. Interpreting the segmentation mask as a graph with pixels as vertices, enables us to use a shortest-path algorithm yielding the ply-separating paths. Thereby, we bridge the gap between semantic segmentation and ply instance segmentation using global information. We successfully apply our approach on high-resolution micrographs featuring a broad range of characteristics like artificially added gaps in single or multiple plies, different stacking sequences and ply traversing cracks. Assigning each fiber pixel to a ply based on the calculated paths, allows for a comprehensive, quantitative ply analysis with respect to its microstructural properties like the local fiber volume fraction as well as locally resolved ply and interleaf layer thickness. These insights help to reveal manufacturing-induced inhomogeneities, draw conclusions on manufacturing parameters and link mechanical properties to underlying microstructural imperfections.

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

Rethinking Backdoor Adversarial Unlearning through the Lens of Catastrophic Forgetting in Continual Learning

arXiv:2606.14078v1 Announce Type: cross Abstract: Existing studies reveal that current backdoor defenses exhibit limited robustness and often fail against specific types of attacks. More concerningly, prevailing safety tuning strategies tend to provide only superficial safety protection, as they fall short of completely eliminating the backdoor effects. In this work, we present a novel formulation of backdoor learning and unlearning as a sequential, three-stage process from a continual learning perspective. Within this framework, we formally define complete backdoor unlearning and further derive the necessary conditions for achieving it based on the mechanism of catastrophic forgetting. Guided by these insights, we propose Blind Inversion-Backdoor Adversarial Unlearning (BI-BAU), which formulates the generation of adversarial examples satisfying the unlearning conditions as a blind inversion problem. We solve this by integrating the bi-level optimization process of adversarial training into an Expectation-Maximization (EM) algorithm framework to optimize the maximum a posteriori (MAP) objective. Furthermore, BI-BAU is extended to untargeted adversarial scenarios with unknown target classes, as well as to multi-modal contrastive learning tasks, enhancing its applicability to real-world deployment scenarios where pre-trained models may be compromised. Extensive experiments demonstrate that our method exhibits general applicability across a wide spectrum of backdoor attacks and can effectively and thoroughly eliminate the backdoor effects from a backdoor model.

05.
arXiv (CS.CL) 2026-06-12

Reasoning Models Know What's Important, and Encode It in Their Activations

Language models often solve complex tasks by generating long reasoning chains, consisting of many steps with varying importance. While some steps are crucial for generating the final answer, others are removable. Determining which steps matter most, and why, remains an open question central to understanding how models process reasoning. We investigate if this question is best approached through model internals or through tokens of the reasoning chain itself. We find that model activations contain more information than tokens for identifying important reasoning steps. Crucially, by training probes on model activations to predict importance, we show that models encode an internal representation of step importance, even prior to the generation of subsequent steps. The internal representations of importance in different models yield high agreement on which steps are important. The representation is distributed across layers, and does not correlate with surface-level features, such as a step's relative position or its length. Our findings suggest that analyzing activations can reveal aspects of reasoning that surface-level approaches fundamentally miss, indicating that reasoning analyses should look into model internals.

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

A deep learning framework for jointly solving transient Fokker-Planck equations with arbitrary parameters and initial distributions

arXiv:2604.06001v2 Announce Type: replace-cross Abstract: Efficiently solving the Fokker-Planck equation (FPE) is central to analyzing complex parameterized stochastic systems. However, current numerical methods lack parallel computation capabilities across varying conditions, severely limiting comprehensive parameter exploration and transient analysis. This paper introduces a deep learning-based pseudo-analytical probability solution (PAPS) that, via a single training process, simultaneously resolves transient FPE solutions for arbitrary multi-modal initial distributions, system parameters, and time points. The core idea is to unify initial, transient, and stationary distributions via Gaussian mixture distributions (GMDs) and develop a constraint-preserving autoencoder that bijectively maps constrained GMD parameters to unconstrained, low-dimensional latent representations. In this representation space, the panoramic transient dynamics across varying initial conditions and system parameters can be modeled by a single evolution network. Extensive experiments on paradigmatic systems demonstrate that the proposed PAPS maintains high accuracy while achieving inference speeds four orders of magnitude faster than GPU-accelerated Monte Carlo simulations. This efficiency leap enables previously intractable real-time parameter sweeps and systematic investigations of stochastic bifurcations. By decoupling representation learning from physics-informed transient dynamics, our work establishes a scalable paradigm for probabilistic modeling of multi-dimensional, parameterized stochastic systems.

07.
arXiv (CS.CL) 2026-06-17

AIPatient Arena: EHR-grounded evaluation of large language models in end-to-end clinical consultation workflows

Large language models (LLMs) are increasingly considered for use in clinical consultation tasks, yet most medical evaluations remain static, single-turn, or narrowly outcome-based, limiting their ability to reflect the sequential, uncertain, and interactive nature of real-world care. Here, we propose AIPatient Arena, an EHRs-grounded evaluation framework for assessing the clinical utility of LLMs across eight dimensions of clinical competence. The framework integrates EHR data into patient-specific knowledge graphs, enabling multi-turn physician-patient interactions. We applied AIPatient Arena on a primary cohort of 437 patients and two out-of-distribution validation cohorts of 119 and 67 patients. We observe that LLMs performed well in medical interview questioning skills (QS; mean scores, 4.43-4.99/5), ethical and professional conduct (ET; 4.38-4.93/5), and clarity and transparency of clinical explanations (EX; 3.80-4.72/5). Performance was moderate in information integration (II; 3.19-4.21/5) and medication safety and justification (MS; 3.13-3.78/5), but persistent weaknesses were observed in handling of ambiguous patient responses (HR; 2.57-3.32/5), information coverage (IC; 2.08-3.02/5), and diagnostic accuracy and reasoning (Dx; 2.63-3.55/5). Process-based evaluation revealed recurrent interaction failures, including repetitive questioning, omission of past medical history, and inadequate handling of uncertainty. Richer conversational context improved diagnostic reasoning but yielded limited gains in treatment planning. These findings indicate that final-answer accuracy alone is insufficient for evaluating clinical readiness and highlight the importance of assessing how models gather, interpret, and communicate information throughout a consultation. AIPatient Arena provides an EHR-grounded framework for workflow-oriented pre-deployment evaluation of medical LLMs.

08.
medRxiv (Medicine) 2026-06-18

Factor Analysing Predictive Processing: No Evidence for a General Factor Across Tasks

Background & Hypothesis: Dysfunctional predictive processing (PP), specifically the aberrant weighting of priors, is a frequently-proposed mechanism for psychosis and psychosis-like phenomena (schizotypy). Evidence for this theory mostly originates from single-task studies, which assume that all tasks load onto a single latent construct of PP performance, but the underlying factor structure of PP tasks is unknown. PP deficits in psychosis may be better described by a two-factor, hierarchical model: weakened lower-level (perceptual) priors compensated by higher-level (cognitive) priors. Study Design: This study implements a multi-paradigm approach in healthy participants to investigate latent constructs underlying PP and their relationship to schizotypy. Participants (N = 73) completed 6 tasks measuring reliance on priors across language, memory, visual, and auditory domains. A factor analysis investigated whether performance across tasks is captured by a single or two-factor model. Study Results: Although a two-factor model best described performance, factors reflected within-task correlations rather than a PP hierarchy. Cross-task PP measures were poorly correlated, suggesting that individuals' weighting of priors was task-specific. A full model including all task outcomes (not factors) significantly predicted the severity of schizotypal aberrant beliefs but no other schizotypal measures. Conclusions: These results do not evidence a single factor underpinning PP performance. It is therefore inappropriate to use results from single tasks to propose a generalised PP deficit in psychosis. Variation was also not captured by a two-factor hierarchical model of priors. Further multi-paradigm research is required to evaluate alternative models or additional variables that describe aberrant PP in psychosis.

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

MentisOculi: Revealing the Limits of Reasoning with Mental Imagery

Frontier models are transitioning from multimodal large language models (MLLMs) that merely ingest visual information to unified multimodal models (UMMs) capable of native interleaved generation. This shift has sparked interest in using intermediate visualizations as a reasoning aid, akin to human mental imagery. Central to this idea is the ability to form, maintain, and manipulate visual representations in a goal-oriented manner. To evaluate and probe this capability, we develop MentisOculi, a procedural, stratified suite of multi-step reasoning problems amenable to visual solution, tuned to challenge frontier models. Evaluating visual strategies ranging from latent tokens to explicit generated imagery, we find they generally fail to improve performance. Analysis of UMMs specifically exposes a critical limitation: While they possess the textual reasoning capacity to solve a task and can sometimes generate correct visuals, they suffer from compounding generation errors and fail to leverage even ground-truth visualizations. Our findings suggest that despite their inherent appeal, visual thoughts do not yet benefit model reasoning. MentisOculi establishes the necessary foundation to analyze and close this gap across diverse model families.

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

FORTIS: Benchmarking Over-Privilege in Agent Skills

arXiv:2605.09163v3 Announce Type: replace Abstract: Large language model agents increasingly operate through an intermediate skill layer that mediates between user intent and concrete task execution. This layer is widely treated as an organizational abstraction, but we argue it is also a privilege boundary that current models routinely exceed. We present FORTIS, a benchmark that evaluates over-privilege in agent skills across two stages: whether a model selects the minimally sufficient skill from a large overlapping library, and whether it executes that skill without expanding into broader tools or actions than the skill permits. Across ten frontier models and three domains, we find that over-privileged behavior is the norm rather than the exception. Models consistently reach for higher-privilege skills and tools than the task requires, failing at both stages at rates that remain high even for the strongest available models. Failure is especially severe under the ordinary conditions of real user interaction: incomplete specification, convenience framing, and proximity to skill boundaries. None of these requires adversarial construction. The results indicate that the skill layer, far from containing agent behavior, is itself a primary source of privilege escalation in current systems.

11.
arXiv (CS.LG) 2026-06-17

Decision-Driven Geosteering Under Uncertainty: A Unified Framework for Sequential Decision Optimization

arXiv:2606.17331v1 Announce Type: new Abstract: Geosteering requires navigating a well trajectory through an unknown geological configuration, while sequentially updating decisions based on indirect measurements acquired during drilling. This work presents an uncertainty-aware geosteering framework that tightly integrates particle filtering for probabilistic subsurface interpretation with value-based reinforcement learning for sequential decision-making. Geological uncertainty ahead of the drill bit is represented explicitly through a particle filter (PF), enabling belief-informed control rather than deterministic trajectory correction. The framework couples PF belief updates with belief-informed decision policies and evaluates three decision-making options that operate under identical uncertainty representations: an interpretable Approximate Dynamic Programming (ADP) scheme, a Deep Q-learning baseline, and a Dual Deep Reinforcement Learning (Dual DRL) architecture trained with a target Q-network scheme for stability, using a dueling (value/advantage) decomposition for Q-value parameterization. Beyond final placement performance, we assess policy behavior using stability-oriented metrics that quantify steering smoothness over time, providing additional operational insight into how decision policies respond as uncertainty evolves. The framework is integrated with an API for validation within an industrial geosteering simulator under realistic measurement noise and drilling constraints. Using identical geological realizations, operational limits, and reward definitions across methods, the experiments provide a controlled and high-fidelity evaluation of how alternative decision policies behave throughout the drilling process, rather than evaluating performance solely from the final well trajectory.

12.
Nature (Science) 2026-06-17

Lethal plague outbreaks in Lake Baikal hunter-gatherers 5,500 years ago

Plague is among the most devastating diseases in human history1. However, early strains of the plague-causing bacterium Yersinia pestis lacked virulence factors that are required for the bubonic form until around 3,800 years ago2,3. Consequently, the morbidity and mortality of early plague strains remain unclear. Here we describe early plague strains that are associated with two phases of outbreaks among mid-Holocene hunter-gatherers near Lake Baikal in southeast Siberia, beginning from about 5,500 years ago. These outbreaks occur across four hunter-gatherer cemeteries, with a 39% detection rate for plague infection. By reconstructing kinship pedigrees, we show that small familial groups were affected, consistent with human-to-human spread of disease, and that the first outbreak occurred within a single generation. The infections appear to have resulted in acute mortality, especially among children (aged 8 to 11 years). We further note functional differences, including in the ypm superantigen locus, which is also present in present day Yersinia pseudotuberculosis. The new strains diverge ancestrally to known Y. pestis and constrain the timing of its emergence, indicating that this happened before approximately 5,700 years ago. These findings show that plague outbreaks happened earlier than previously thought and were indeed lethal. We contend that the occurrence of outbreaks among mid-Holocene hunter-gatherer communities well outside the sphere of Late Neolithic Europe challenges the notion that higher population densities and lifestyle changes during the Neolithic agricultural transition were prerequisites for plague epidemics. Analyses of ancient DNA from hunter-gatherers near Lake Baikal in southeast Siberia around 5,500 years ago indicate that highly virulent Yersinia pestis emerged earlier than previously estimated, far from the next known cases of infection in Late Neolithic Europe.

13.
arXiv (CS.CL) 2026-06-18

PEC-Home: Interpretation of Progressively Elliptical Commands in Smart Homes

Recent advancements in Large Language Models (LLMs) have empowered home assistants with natural language interaction capabilities. However, current assistants overlook the progressive omission that occurs in human dialogue as shared context accumulates, leading to more elliptical expressions for efficient communication. Thus, current assistants still struggle to interpret such elliptical expressions accurately, which limits their effectiveness in real-world applications. In practical smart home scenarios, assistants face two major challenges caused by elliptical commands: (1) referential ambiguity caused by different environmental expectations among multiple users; and (2) intention ambiguity resulting from user preferences that evolve over time or change with the environment. To address these challenges, we introduce PEC-Home, the first simulated home dataset specifically designed for interpreting progressively elliptical commands in smart homes. Extensive experiments on various LLMs, including GPT-4o, show that existing home assistants struggle to execute user-intended operations based solely on elliptical commands. Even when equipped with tools for storing and retrieving user dialogue history, execution accuracy remains below that achieved with complete commands.}.

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

A Prototypical Signature Approach for Writer-Independent Offline Signature Verification

Offline handwritten signature verification aims to distinguish genuine from forged signatures using static images. Since real forgeries are rarely available, negative samples are usually randomly drawn from genuine signatures of other users to create training data. However, this random selection often lacks diversity, increases redundancy, and escalates computational cost, leading to inefficient training. We propose a data-driven strategy to generate diverse, informative negative samples using prototypical signatures, which are compact, non-identifiable summaries of genuine signature features. Based on the experiments results, we conclude that (i) prototypical signatures yield more informative negative samples, improving the detection of skilled forgeries; (ii) the proposed approach is backbone-agnostic, showing robustness across architectures; and (iii) when combined with a primal-form linear SVM, it serves as an alternative to RBF-based models while significantly improving scalability and computational efficiency. Implementation of the method is available at https://github.com/kdmoura/proto_hsv.

15.
Nature (Science) 2026-06-08

Daily briefing: Human embryo genomes precisely altered

Authors:

The use of ‘base editing’ to precisely tweak human embryos has divided researchers. Plus, the number of lives saved by less-polluting cars in China and how to tip the world towards a sustainable future. The use of ‘base editing’ to precisely tweak human embryos has divided researchers. Plus, the number of lives saved by less-polluting cars in China and how to tip the world towards a sustainable future.

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

DTVEM-RE: A Hierarchical Random-Effects Extension of the Differential Time-Varying Effect Model for Person-Specific Multi-Lag Estimation in Intensive Longitudinal Data

arXiv:2606.14116v1 Announce Type: new Abstract: The Differential Time-Varying Effect Model (DTVEM) of Jacobson et al. (2019) is a popular tool for finding the best time lag in intensive longitudinal data, but it assumes everyone shares the same lag structure. The original authors named fixing this as future work, and it clashes with the premise of modern clinical research, which is that people differ. We present DTVEM-RE, an extension that lets each person have their own lag coefficients, with two versions of the confirmatory step: a discrete-time hierarchical Bayesian VAR in Stan, which pools across people and gives calibrated uncertainty, and a continuous-time per-person Ornstein-Uhlenbeck model in ctsem, which handles unevenly spaced beeps directly. We report four results. A simulation shows the Bayesian version recovers the between-person spread tau_a with bias below 0.01 and coverage of 90 to 93 percent. On the Fisher et al. (2017) EMA dataset (N=40), person-specific lag-1 effects vary by an order of magnitude across three mood items, the Bayesian and GAMM estimates agree closely (r=0.87 to 0.92), and DTVEM-RE gives the best one-step-ahead prediction among four discrete-time methods. A multi-lag version shows all nine tau_k values have credible intervals excluding zero, and the lag where people differ most changes across items, something lag-1-only methods like mlVAR cannot detect. Finally, the two versions agree almost exactly on person-specific lag-1 estimates (r >= 0.995), differing only as shrinkage predicts. DTVEM-RE is, to our knowledge, the first person-specific implementation of DTVEM-style lag detection, and it contains standard DTVEM as a special case.

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

Limits of spectral learning under noise

arXiv:2606.13067v1 Announce Type: new Abstract: Learning functional relationships from noisy data is a central problem in scientific inference. Spectral methods approximate unknown functions by expanding them in a basis and estimating the corresponding coefficients from data, but the stability of these coefficients under noise remains poorly understood. Here we study supervised regression with additive label noise using sparse spectral representations across multiple bases and dimensions. We show that noise induces a predictable drift in the learned coefficient vector whose magnitude depends on the effective number of active spectral modes. After whitening the empirical feature geometry, we derive a closed-form expression for the overlap between noisy and noiseless coefficient vectors, revealing a universal degradation curve governed by a single intrinsic noise scale. Numerical experiments across Fourier, Legendre, Bessel, and Haar bases confirm the theoretical prediction. The results demonstrate that spectral learning exhibits a fundamental noise threshold beyond which coefficient estimates become unstable, placing intrinsic limits on recovering functional structure from noisy data.

18.
arXiv (CS.AI) 2026-06-12

AI-Automation Tooling in Computer Engineering Education: Mixed-Methods TAM/UTAUT Evidence for a General Acceptance Attitude

Authors:

arXiv:2606.12424v1 Announce Type: cross Abstract: As generative AI and low-code workflow platforms become routine in software practice, a key educational question is whether the next generation of computer engineers will accept these tools as useful, usable, and worthy of sustained engagement. This paper reports a mixed-methods, cross-sectional study of undergraduate computer engineering students' acceptance of AI automation tooling, instantiated through the open-source platform n8n across three identically scripted workshops in Thailand (n = 103). A 12-item, five-point Likert instrument mapped to six TAM/UTAUT constructs - Performance Expectancy (PE), Effort Expectancy (EE), Behavioral Intention (BI), Self-Efficacy (SE), Hedonic Motivation (HM), and Output Quality (OQ) - was complemented by inductive thematic analysis of open-ended feedback. Analyses combined ordinal reliability estimation, bootstrap confidence intervals, non-parametric tests, multiple-comparison-controlled correlations, polychoric dimensionality diagnostics, a common-method-bias check, and between-session comparisons. Acceptance was favorable across all six constructs with large effect sizes, with PE emerging as the strongest construct and HM as the weakest. Dimensionality diagnostics further revealed that canonical TAM/UTAUT sub-facets collapsed into a single general acceptance factor in this short-form post-workshop context, a finding with important methodological and theoretical implications. Qualitative themes converged with the quantitative profile regarding usefulness and enthusiasm but diverged on output quality, revealing a small yet articulate reliability-skeptical minority. The findings support the curricular adoption of AI automation tooling in undergraduate computing education and identify three theory-grounded instructional levers: instruction-sequencing scaffolds, self-efficacy supports, and trust-calibration interventions.

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

Stereo Vision-Based Fall Prediction and Detection using Human Pose Estimation on the AMD Kria K26 SOM

Background and Objective: Falls among elderly people can cause serious injury and reduce quality of life. Timely prediction and detection are essential to prevent harm and support well-being. We propose a portable, low-power, battery-operated, vision-based fall prediction and detection system using HPE on an AMD Kria K26 System-on-Module (SOM). The objective is a non-intrusive, privacy-preserving system for real-time fall detection. Methods: The system uses an Intel RealSense D455 range-sensing camera connected to the K26 SOM by USB. It captures synchronized RGB and depth frames, 640 x 480 x 3 and 640 x 480 pixels, at 60 FPS. The SOM runs a three-stage pipeline with quantized YOLOX, Anchor-to-Joint (A2J), and fall-detection models. YOLOX identifies human bounding boxes from RGB frames, then discards the RGB frames to preserve privacy. A2J uses depth frames to estimate 15 joint keypoints per person. A CNN uses selected joint coordinates (x, y, z) to classify fall activity. YOLOX was trained on CrowdHuman; A2J on ITOP, MP-3DHP, UR Fall Detection, and a custom SDSU PSG dataset; and the CNN on UR Fall Detection and SDSU PSG. The design used a single-core DPU with a serial pipeline and a dual-core DPU running YOLOX and A2J with multiple threads. Results: Quantized accuracy was evaluated using IoU >= 50% for YOLOX, mAP with a 10-cm rule for A2J, and classification accuracy, (TP + TN)/(TP + TN + FP + FN), for the CNN. Accuracies were 74%, 84.13%, and 75.85%. Throughput improved from 2.5 FPS for the single-threaded pipeline to 4.5 FPS for the multi-threaded version. Conclusion: Results demonstrate the feasibility of privacy-preserving fall detection on an AMD Kria K26 edge device. On-device HPE and fall classification runs without cloud dependency, supporting elderly monitoring and assistive healthcare. Future work will improve model accuracy and speed.

20.
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.

21.
arXiv (CS.LG) 2026-06-12

Estimating Individualized Treatment Effects in Acute Ischemic Stroke with Causal Transformation Models (TRAM-DAG): A Multi-Centre Observational Study with External RCT Validation

arXiv:2606.12623v1 Announce Type: cross Abstract: Personalized medicine in acute ischemic stroke requires moving beyond average treatment effects (ATE) to individualized treatment effect (ITE) estimates to support treatment decisions. In acute ischemic stroke, mechanical thrombectomy has been shown to be more effective on average than lysis in randomized controlled trials (RCTs), such as the MR CLEAN study. We aim to identify which individual patients benefit most from mechanical thrombectomy compared to lysis. The outcome of interest is the modified Rankin Scale (mRS) at three months, an ordinal measure of functional disability (0: no symptoms, 6: death). We demonstrate that causal transformation models on directed acyclic graphs (TRAM-DAG) can be used for ITE estimation after being fitted on observational MAGIC multi-center stroke patient data. To ensure comparability with the MR CLEAN population, which we use for validation, we train the TRAM-DAG on a MAGIC sub-population with NIHSS at admission >= 6, corresponding to one inclusion criterion of MR CLEAN. The fitted model is then used to estimate ITEs for stroke patients in the MR CLEAN population. While these ITE estimates cannot be confirmed experimentally, we show that their average is consistent with the trial's reported ATE. Furthermore, the ITE estimates correctly rank trial patients by their observed frequency of a good outcome (mRS at three months

22.
arXiv (quant-ph) 2026-06-16

Quantum Algorithm for Open-System Battery Cathodes by Modeling Multiple Strongly Coupled Holstein Polarons with Chain-Mapped Caldeira-Leggett Dynamics

arXiv:2606.16017v1 Announce Type: new Abstract: Cathode lithiation occupies a chemical regime of tightly localized orbitals, narrow bandwidths, and strong electron-lattice coupling. The defining electrochemical observables (open-circuit voltage and differential capacity) are open-system, reservoir-equilibration quantities that closed-Hamiltonian quantum simulation cannot produce, set by exchange with electron, Li$^+$, and phonon baths. We present a fault-tolerant quantum algorithm that recovers them through a unitary chain-mapped Caldeira-Leggett embedding, rendering the baths Trotterizable. The resulting fourth-order Trotter step has a T-gate count polynomial in system size, validating its open-system dynamics against hierarchical equations of motion (HEOM) at strong coupling and the Lindblad limit at weak coupling. For single-carrier olivine LiFePO$_4$, a single voltage anchor on an otherwise DFT-fixed Hamiltonian places the differential-capacity peak within the $\pm5$ mV reproducibility of the experimental plateau. For multi-carrier spinel LiMn$_2$O$_4$, whose $1{:}1$ Mn$^{3+}$/Mn$^{4+}$ filling makes the inter-site Coulomb repulsion dynamically active, the same kernel yields a two-plateau voltage curve with a $125$ mV split, within $17\%$ of the observed $150$ mV. We deliver an end-to-end fault-tolerant resource estimate for such a multi-carrier, three-reservoir observable: $368$ logical qubits and $\sim3\times10^5$ T-gates per step, or $\sim1.7\times10^{12}$ T-gates for a full voltage curve (parallelizable over $\sim10^3$ trajectories), leaving the production-scale dynamical run as a milestone for future hardware. The same kernel reproduces macroscopic quantum coherence, two-band superconductivity, and the Mikheyev-Smirnov-Wolfenstein resonance without modification, placing dynamical battery chemistry and similar Hamiltonians within scope for fault-tolerant quantum simulation.

23.
arXiv (CS.CL) 2026-06-18

ASyMOB: Algebraic Symbolic Mathematical Operations Benchmark

Large language models (LLMs) are increasingly applied to symbolic mathematics, yet existing evaluations often conflate pattern memorization with genuine reasoning. To address this gap, we present ASyMOB, a high-resolution dataset of 35,368 validated symbolic math problems spanning integration, limits, differential equations, series, and hypergeometrics. Unlike prior benchmarks, ASyMOB systematically perturbs each seed problem using symbolic, numeric, and equivalence-preserving transformations, enabling a fine-grained assessment of generalization. Our evaluation reveals three key findings: (1) most models' performance collapses under minor perturbations, while top systems exhibit an apparent regime shift in robustness; (2) integrated code tools stabilize performance, particularly for weaker models; and (3) we identify examples where Computer Algebra Systems (CAS) fail while LLMs succeed, as well as problems solved only via a hybrid LLM-CAS approach, highlighting a promising integration frontier. ASyMOB serves as a principled diagnostic tool for measuring and accelerating progress toward building verifiable, trustworthy AI for scientific discovery.

24.
bioRxiv (Bioinfo) 2026-06-12

From Proteome Mining to Structural Validation: Phosphopyruvate Hydratase as a Structurally Tractable Drug Target in Kinetoplastid Parasites

Chagas disease, caused by Trypanosoma cruzi, demands novel therapeutic strategies that overcome the toxicity and limited efficacy of current treatments. To address this need, herein we report an integrative, target-centric strategy that combines parasite proteome mining, structural modeling, and experimental validation. Functional enrichment and druggability analyses identified phosphopyruvate hydratase (PPH) as a promising candidate due to its essential metabolic role and limited similarity to human homologs. Notably, proteome mining revealed the presence and conservation of PPH across kinetoplastid parasites, including Leishmania donovani, supporting its evaluation beyond T. cruzi. For the selected PPH sequences, AlphaFold-derived three-dimensional models underwent extensive molecular dynamics refinement, yielding stable conformational ensembles suitable for structure-based studies. Using this validated model, virtual screening of the Latin American Natural Products Database - LANaPDB - identified aptosimon as a top-ranked compound candidate. Molecular dynamics simulations further showed ligand-dependent binding behavior, suggesting alternative binding modes distinct from the canonical substrate configuration. In vitro assays demonstrated consistent antiparasitic activity against intracellular T. cruzi amastigotes (IC50 = 3.52 ug/mL) and Leishmania donovani promastigotes (IC50 = 13.06 ug/mL), supporting the biological relevance of the aptosimon-related lignan chemotype, hinokinin, across two kinetoplastid parasite models. Together, these results support PPH as a structurally tractable and biologically relevant candidate target, while identifying an aptosimon-related lignan chemotype, represented experimentally by hinokinin, as a cross-species antiparasitic scaffold that warrants further biochemical target-validation studies.

25.
arXiv (CS.LG) 2026-06-12

The Urysohn Machine: A Metric-Topological Model of Computation

Authors:

arXiv:2508.14143v2 Announce Type: replace Abstract: We introduce the Urysohn Machine, an effective model of classification-oriented computation in which metric separation, frontier structure, and contraction are explicit parts of the computational state. Its basic object is a Urysohn Triple: a support region, a target partition, and a separating classifier stored in a reusable Metric Library. The topological foundation is a constructive Urysohn Realization theorem for finite simplicial settings. It builds separators from dyadic ladders of nested polyhedral regions and equips their frontiers with a chain-level calculus: frontiers are cycles, and shells between levels have boundaries given by differences of frontiers. This construction yields two related complexity measures: decision-boundary width, the geometric measure of a single classifier's boundary, and Urysohn width, the total frontier mass represented by a library or realization. We prove an Amortized Separation Theorem showing that approximating a boundary of width to accuracy requires a number of simple basis triples proportional to boundary width and inversely proportional to resolution, under explicit boundary-footprint assumptions. We also introduce a contrastive separation operator whose graph-cut functional consistently estimates decision-boundary width from sampled metric data, while its Laplacian spectrum certifies class-component structure and conductance. Finally, we analyze the dynamic Urysohn ladder and prove four guarantees: separability under quotient collapse, stability of committed frontiers, bounded capacity under contraction, and scalability with quotient distance. Together, these results give a metric-topological account of classification complexity, amortized inference, and compositional reuse that preserves classical computability while exposing geometric structure hidden by purely symbolic descriptions.