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

Distributionally Robust Set Representation Learning Under Inference-Time Element Corruption

arXiv:2605.30089v2 Announce Type: replace Abstract: Standard Set Representation Learning methods typically excel on curated data but often overlook the challenge of inference-time element corruption. This refers to scenarios where deployed models encounter element-level degradations, such as outliers or missing components, that may distort set representation and degrade performance. We propose SW-DRSO, a distributionally robust optimization framework tailored for sets. Rather than minimizing loss solely on observed training data, SW-DRSO optimizes a tractable surrogate of the worst-case expected loss over a family of plausible inference-time variations. We introduce a barycentric adversary that approximates the intractable search over corrupted sets by a differentiable training-time optimization over simplex weights. Extensive experiments across four tasks demonstrate that SW-DRSO effectively enhances robustness against corruption while maintaining high overall performance.

02.
arXiv (CS.AI) 2026-06-11

PROJECTMEM: A Local-First, Event-Sourced Memory and Judgment Layer for AI Coding Agents

arXiv:2606.12329v1 Announce Type: new Abstract: AI coding assistants now support a growing share of software work, from quick scripts to production applications. Yet these agents remain largely stateless: each new session re-reads project files, re-derives prior decisions, and - most costly - may repeat debugging attempts that already failed. Reconstructing this context can consume an estimated 5,000-20,000 tokens per session; the bottleneck is often not model capability but missing project memory. We present projectmem, an open-source, local-first memory and judgment layer for AI coding agents. projectmem records development as an append-only, plain-text event log of typed events - issues, attempts, fixes, decisions, and notes - and deterministically projects that log into compact, AI-readable summaries served through the Model Context Protocol (MCP). Beyond storage, projectmem adds a deterministic pre-action gate that warns an agent before it repeats a previously failed fix or edits a known-fragile file. We frame this as Memory-as-Governance: memory that does not merely answer the agent but acts on its next action. The system runs fully offline with no telemetry; its immutable log also serves as a provenance trail for reproducible, auditable AI-assisted development. projectmem ships as a three-dependency Python package (14 MCP tools, 19 CLI commands, 37 automated tests) and is evaluated through a two-month self-study across 10 projects comprising 207 logged events. Source code: https://github.com/riponcm/projectmem.

03.
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.

04.
arXiv (CS.LG) 2026-06-19

Improved Stochastic Optimization of LogSumExp

arXiv:2509.24894v4 Announce Type: replace-cross Abstract: The LogSumExp function, dual to the Kullback-Leibler (KL) divergence, plays a central role in many important optimization problems, including entropy-regularized optimal transport (OT) and distributionally robust optimization (DRO). In practice, when the number of exponential terms inside the logarithm is large or infinite, optimization becomes challenging since computing the gradient requires differentiating every term. We propose a novel convexity- and smoothness-preserving approximation to LogSumExp that can be efficiently optimized using stochastic gradient methods. This approximation is rooted in a sound modification of the KL divergence in the dual, resulting in a new $f$-divergence called the Safe KL divergence. Our experiments and theoretical analysis of the LogSumExp-based stochastic optimization, arising in DRO and continuous OT, demonstrate the advantages of our approach over existing baselines.

05.
arXiv (CS.LG) 2026-06-16

HawkesNest: A Multi-Axis Synthetic Benchmark for Spatiotemporal Pattern Complexity

arXiv:2606.16863v1 Announce Type: new Abstract: Evaluation of spatiotemporal point process (STPP) models relies heavily on opaque real-world datasets, where latent generative structure is unknown and model failures are difficult to attribute. We introduce HawkesNest, a generator-aligned benchmark for controlled spatiotemporal pattern complexity built on a multivariate Hawkes backbone. HawkesNest defines four complexity axes: space–time entanglement, background heterogeneity, cross-type interaction, and domain topology. Each axis is associated with a deterministic index computed from the latent data-generating mechanism. By varying these axes while holding global rate, stability, and simulation budget fixed, HawkesNest enables diagnostic stress tests of STPP models under known structural difficulty. We verify that the indices are monotone and nearly orthogonal under controlled sweeps. We illustrate its use by showing that Hawkes-family baselines degrade under joint heterogeneity–entanglement complexity, even though they are structurally aligned with the Hawkes data-generating backbone. We further show that HawkesNest exposes neural-model sensitivity: AutoSTPP remains vulnerable under isolated increases in space–time entanglement. Code. Available at https://github.com/YahyaAalaila/HawkesNest

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

Revisiting Chebyshev Polynomial and Anisotropic RBF Models for Tabular Regression

arXiv:2602.22422v2 Announce Type: replace-cross Abstract: Smooth-basis models such as Chebyshev polynomial regressors and radial basis function (RBF) networks are well established in numerical analysis. Their continuously differentiable prediction surfaces suit surrogate optimisation, sensitivity analysis, and other settings where the response varies gradually with inputs. Despite these properties, smooth models seldom appear in tabular regression, where tree ensembles dominate. We ask whether they can compete, benchmarking models across 55 regression datasets organised by application domain. We develop an anisotropic RBF network with data-driven centre placement and gradient-based width optimisation, a ridge-regularised Chebyshev polynomial regressor, and a smooth-tree hybrid (Chebyshev model tree); all three are released as scikit-learn-compatible packages. We benchmark these against tree ensembles, a pre-trained transformer, and standard baselines, evaluating accuracy alongside generalisation behaviour. The transformer ranks first on accuracy across a majority of datasets, but its GPU dependence, inference latency, and dataset-size limits constrain deployment in the CPU-based settings common across applied science and industry. Among CPU-viable models, smooth models and tree ensembles are statistically tied on accuracy, but the former tend to exhibit tighter generalisation gaps. We recommend routinely including smooth-basis models in the candidate pool, particularly when downstream use benefits from tighter generalisation and gradually varying predictions.

07.
arXiv (quant-ph) 2026-06-17

Quantum Information Processing: A brief overview on Quantum Teleportation

Authors:

arXiv:1604.00852v3 Announce Type: replace Abstract: Quantum Information Processing (QIP) exploits the principles of quantum mechanics to perform information storage, communication, and computation in ways that are fundamentally impossible within classical frameworks. This article presents a pedagogical overview of the mathematical foundations of quantum information theory, including qubits, Hilbert spaces, linear operators, quantum measurements, tensor products, density operators, and quantum entanglement. Building upon these concepts, we provide a detailed introduction to quantum teleportation, one of the most remarkable protocols in quantum communication. The discussion covers the no cloning theorem, the original teleportation protocol by Bennett et al., experimental realisations of quantum teleportation, and extensions involving probabilistic and multiqubit teleportation schemes. Particular emphasis is placed on the role of entanglement as a communication resource, together with the study of teleportation channels based on bipartite and multipartite quantum states. Various quantitative measures of entanglement, including concurrence, negativity, entanglement of formation, and relative entropy of entanglement, are reviewed alongside teleportation fidelity as a performance metric. Furthermore, the interplay between Bell nonlocality, mixed state entanglement, and teleportation efficiency is examined, followed by a survey of advanced developments such as controlled teleportation, bidirectional teleportation, cluster state teleportation, and recent advances in the Quantum 2.0 era. This review aims to provide students, researchers, and engineers with a coherent introduction to the theoretical foundations and practical significance of quantum teleportation in emerging quantum technologies.

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

CausalMoE: A Billion-Scale Multimodal Foundation Model for Granger Causal Discovery with Pattern-Routed Heterogeneous Experts

arXiv:2606.13024v1 Announce Type: cross Abstract: Granger Causal Discovery (GCD) is fundamental for analyzing temporal dependencies in complex systems. However, existing neural GCD methods predominantly rely on a "one-size-fits-all" paradigm, struggling to capture distribution shifts and dynamic regime changes inherent in real-world time series. This often leads to entangled representations and spurious causal graphs. In this paper, we propose CausalMoE, a billion-scale multimodal Granger causal foundation model that explicitly models patch-level heterogeneity. CausalMoE introduces a Pattern-Routed Mixture of Heterogeneous Experts, which dynamically identifies latent temporal patterns and routes patches to specialized domain experts, effectively decoupling regime-specific mechanisms from shared dynamics. To ensure interpretable graph recovery, we design a Causality-Aware Self-Attention mechanism operating across variables, yielding sparse Granger causal graphs via proximal optimization. Furthermore, CausalMoE is the first to integrate LLMs and VLMs to align numerical signals with textual and visual priors, regularizing causal estimation in complex scenarios. Extensive experiments demonstrate that CausalMoE establishes a new state-of-the-art on fully supervised benchmarks, while effectively generalizing to few-shot settings where traditional methods fail.

09.
arXiv (CS.CV) 2026-06-15

3D-RFT: Reinforcement Fine-Tuning for Video-based 3D Scene Understanding

Reinforcement Learning with Verifiable Rewards ( RLVR ) has emerged as a transformative paradigm for enhancing the reasoning capabilities of Large Language Models ( LLMs), yet its potential in 3D scene understanding remains under-explored. Existing approaches largely rely on Supervised Fine-Tuning ( SFT), where the token-level cross-entropy loss acts as an indirect proxy for optimization, leading to a misalignment between training objectives and task performances. To bridge this gap, we present Reinforcement Fine-Tuning for Video-based 3D Scene Understanding (3D-RFT ), the first framework to extend RLVR to video-based 3D perception and reasoning. 3D-RFT shifts the paradigm by directly optimizing the model towards evaluation metrics. 3D-RFT first activates 3D-aware Multi-modal Large Language Models ( MLLM s) via SFT, followed by reinforcement fine-tuning using Group Relative Policy Optimization ( GRPO) with strictly verifiable reward functions. We design task-specific reward functions directly from metrics like 3D IoU and F1-Score to provide more effective signals to guide model training. Extensive experiments demonstrate that 3D-RFT-4B achieves state-of-the-art performance on various video-based 3D scene understanding tasks. Notably, 3D-RFT-4B significantly outperforms larger models (e.g., VG LLM-8B) on 3D video detection, 3D visual grounding, and spatial reasoning benchmarks. We further reveal good properties of 3D-RFT such as robust efficacy, and valuable insights into training strategies and data impact. We hope 3D-RFT can serve as a robust and promising paradigm for future development of 3D scene understanding.

10.
arXiv (CS.CV) 2026-06-15

Diffusion-Refined Segmentation and Vision-Language Interpretation for Pediatric Brain Tumor MRI

Accurate pediatric brain tumor segmentation remains challenging due to limited annotated data, heterogeneous imaging phenotypes, diffuse tumor boundaries, and class imbalance across tumor subregions. Here, we present a two-stage deep learning framework for improving multi-modal pediatric brain MRI segmentation and clinical interpretation. First, we evaluate 3D Res U-Net and Swin-UNETR baselines on BraTS-PEDs MRI scans, using four co-registered modalities to predict tumor core, whole tumor, and enhancing tumor regions. Second, we introduce diffusion-based refinement models conditioned on coarse Swin-UNETR predictions, including a 3D DDPM refiner and MedSegDiff. Conditioning substantially improves diffusion stability and performance, particularly for enhancing tumor boundary segmentation. Conditioned MedSegDiff achieves the strongest boundary agreement with the lowest HD95. Finally, predicted tumor volumes and representative segmentation overlays are integrated with a multimodal language model to generate structured radiology-style reports. Together, our results suggest that coarse-to-refined diffusion segmentation can improve pediatric tumor boundary delineation and support end-to-end interpretable AI-assisted neuro-oncology workflows.

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

From Observation to Intervention: A Causal Audit of Expert Importance in Mixture-of-Experts Models

Interpretability methods routinely use population-level summary statistics over observed model behaviour to license claims about the effects of targeted interventions on specific computations; in Pearl's terms, they treat rung-1 associational evidence as if it supported rung-2 interventional conclusions, a move whose validity is rarely tested. We examine one concrete instance: the use of routing statistics in Mixture-of-Experts (MoE) pruning, where utilization rates, activation norms, and routing weight distributions are treated as predictors of which experts can be removed without functional cost. A token-level interventional audit across three high-redundancy MoE architectures (OLMoE-1B-7B-0924, Qwen1.5-MoE-A2.7B, DeepSeek-V2-Lite) finds no observational metric predicts causal expert importance in any model: across all 60 metric-layer combinations effect sizes stay below Cohen's $d = 0.23$, and no metric is reliably positive under our corrected, dual-test criterion. A per-token routing weight control, run with identical $n$, rules out insufficient power, recovering a signal whose CI excludes zero at OLMoE's final MoE layer ($d = +0.231$, 95\% CI $[+0.09, +0.37]$, $p = 0.0013$). Existing pruning methods succeed in this regime not by identifying dispensable experts but because early-layer redundancy renders most selection criteria interchangeable. Our results provide an explicit counterexample to the common inferential step from population-level observational summaries to token-level interventional claims about expert importance, and illustrate how interventional audits can calibrate the evidential standards for interpretability claims.

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

Sample-Efficient Hypergradient Estimation for Decentralized Bi-Level Reinforcement Learning

arXiv:2603.14867v4 Announce Type: replace-cross Abstract: Many strategic decision-making problems, such as environment design for warehouse robots, can be naturally formulated as bi-level reinforcement learning (RL), where a leader agent optimizes its objective while a follower solves a Markov decision process (MDP) conditioned on the leader's decisions. In many situations, a fundamental challenge arises when the leader cannot intervene in the follower's optimization process; it can only observe the optimization outcome. We address this decentralized setting by deriving the hypergradient of the leader's objective, i.e., the gradient of the leader's strategy that accounts for changes in the follower's optimal policy. Unlike prior hypergradient-based methods that require extensive data for repeated state visits or rely on gradient estimators whose complexity can increase substantially with the high-dimensional leader's decision space, we leverage the Boltzmann covariance trick to derive an alternative hypergradient formulation. This enables efficient hypergradient estimation solely from interaction samples, even when the leader's decision space is high-dimensional. Additionally, to our knowledge, this is the first method that enables hypergradient-based optimization for 2-player Markov games in decentralized settings. Experiments highlight the impact of hypergradient updates and demonstrate our method's effectiveness in both discrete and continuous state tasks.

13.
arXiv (quant-ph) 2026-06-24

Passive Polarization Stabilization for Robust Entanglement Distribution via Cross-Aligned Polarization Maintaining Fiber Pairs

arXiv:2512.01229v2 Announce Type: replace Abstract: Maintaining stable entanglement distribution through perturbed fiber links is essential for practical quantum-optics experiments, yet it remains challenging because of polarization fluctuations and phase or temporal-delay variations. We demonstrate stable entangled-photon transmission using a cross-aligned polarization-maintaining fiber (CAPMF) structure composed of two polarization-maintaining fiber sections with mutually orthogonal principal axes. The CAPMF configuration passively compensates polarization fluctuations without real-time active polarization control. We theoretically analyze the CAPMF structure and experimentally verify its stabilization performance under external mechanical perturbations. In the experiment, the single-mode fiber configuration yields an average visibility of $0.7655$ and a CHSH value of $S=1.7714$, whereas the CAPMF configuration maintains an average visibility of $0.9843$ and a CHSH value of $S=2.6838$. These results show that CAPMF offers a simple and robust architecture for stabilizing fiber-interface sections in practical entanglement-distribution systems.

14.
medRxiv (Medicine) 2026-06-22

Maternal-Fetal immune networks and viral signatures in the healthy amniotic cavity

The intrauterine environment has traditionally been viewed as a privileged site protected by the placental barrier. However, emerging evidence suggests that early in utero microbial exposure may prime the developing fetal immune system. Here, using target-enriched metagenomics and high-dimensional proteomics, we characterized the intra-amniotic viral landscape and immune networks in 114 healthy pregnancies including both normal and anomalous fetuses. We identify a sparse yet heterogeneous human viral signature in 26% of samples, predominantly composed of Herpesviridae, Polyomaviridae, and Picornaviridae. Although viral reads abundance was associated with fetal abnormalities, viral detection generally did not induce overt inflammatory activation, supporting a state of immune homeostasis within the amniotic cavity. Instead, viral presence was associated with subtle and selective immune modulation, including altered inducible antimicrobial peptide expression (HBD-2 and HBD-3), coupled with an attenuation of regulatory cytokines. Our results further reveal that the amniotic immune environment is primarily governed by gestational age, transitioning from a Th1-predominant "alert" phase to innate-readiness preceding parturition. These findings suggest that fragments of viral genetic material within the amniotic cavity may contribute to fetal immune instruction without triggering overt inflammation, providing a foundational framework for understanding how "silent" viral-exposure during gestation influences the developmental origins of neonatal immunity.

15.
arXiv (quant-ph) 2026-06-16

TENSO: Software Package for Numerically Exact Open Quantum Dynamics Based on Efficient Tree Tensor Network Decomposition of the Hierarchical Equations of Motion

arXiv:2603.17711v2 Announce Type: replace-cross Abstract: TENSO is a versatile and powerful open-source software package for numerically exact simulations of the dynamics of quantum systems immersed in structured thermal environments. It is based on a tree tensor network decomposition of the hierarchical equations of motion (HEOM) that efficiently curbs its curse of dimensionality with bath complexity. As such, TENSO enables exact non-Markovian open quantum dynamics simulations even with complex environments typical of chemistry and quantum information science. TENSO allows for time-dependent drive in the system, and for non-commuting fluctuations. More generally, TENSO efficiently propagates the dynamics for any method with a generator of the dynamics that can be expressed in a sum-of-products form, including the HEOM and multi-layer multiconfigurational time-dependent Hartree methods. TENSO enables simulations using tensor trees and trains of arbitrary order, and implements three propagation strategies for the coupled master equations; two fixed-rank methods that require a constant memory footprint during the dynamics and one adaptive rank method with a variable memory footprint controlled by the target level of computational error. In contrast to the accompanying theory and algorithmic paper [J. Chem. Phys. 163, 104109 (2025)] the focus here is on the practical usage and applications of TENSO with underlying theoretical concepts introduced only as needed.

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

Geometric Domain Adaptation via Optimal Transport for Linear Regression in R^2

arXiv:2606.14023v1 Announce Type: cross Abstract: Optimal Transport has become recently a powerful method for domain adaptation by aligning source and target distributions. We study a supervised domain adaptation problem where source and target domains are related by a rotation or a translation or a homothety in $\mathbb{R}^2$. We prove that the optimal transport map recovers the underlying map when using a $p-$norm cost with $p \geq 2$. Based on this insight, we develop a method combining $K-$means and optimal transport to estimate the underlying map, enabling adaptation of linear regression models when target data is scarce. Simulations demonstrate improved performance over baseline methods. Rather than relying on highly expressive deep learning architectures, we focus on classical machine learning models to emphasize interpretability and theoretical insight. This perspective allows us to explicitly characterize the role of optimal transport in recovering geometric transformations such as rotations, translations, and homotheties. Our contributions include a theoretical result linking optimal transport and rotations, translations and homothecies in $\mathbb{R}^2$, and a practical method for adaptation in linear regression offering both conceptual clarity and applied value in domain adaptation tasks in this space.

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

MDForge: Agentic Molecular Dynamics Pipeline Design under Sparse Simulator Feedback

Molecular dynamics (MD) is the canonical in-silico method for atomistic molecular science, simulating molecular behavior from first-principle physics. Designing an MD pipeline for a new system requires substantial expert knowledge: running it on even one molecule is expensive, ruling out trial-and-error. We automate this expert pipeline-design process with an LLM agent. Unlike existing MD agents that orchestrate a predefined tool set, we treat pipeline design as open-ended code generation in which the agent's behavior is reshaped online by verbal reward. Specifically, we build MDForge, an LLM agent whose in-context update rule densifies the sparse reward via a multi-agent debate among physics experts. On three SAMPL host-guest binding free-energy benchmarks, MDForge automatically designs MD pipelines competitive with human experts. Deployed on a library of unseen candidate guests, its CB[7] pipeline discovers a novel binder that wet-lab competition NMR confirms is a high-affinity, picomolar CB[7] binder. Our data and code are available at https://github.com/Zehong-Wang/MDForge.

18.
arXiv (quant-ph) 2026-06-11

An iterative Ising decoder for quantum error correction codes

arXiv:2606.12301v1 Announce Type: new Abstract: The Ising framework maps the decoding problem in quantum error correction onto ground-state optimization of a classical Hamiltonian, in which $X$-$Z$ error correlations enter as cross terms. Under phenomenological depolarizing noise, the exact joint formulation contains up to 8-body interactions for the toric code and 10-body for the $6.6.6$ color code. These high-order terms degrade solver convergence, inflate runtime, and raise the auxiliary spin overhead when embedding into native 2-body Ising hardware. In this work, we propose the iterative low-order decoding (ILOD) algorithm, which alternates between $X$- and $Z$-type sub-Hamiltonians, approximating cross-type correlations through Bayesian priors that reweight each type's couplings using the other type's inferred error configuration. This halves the maximum body count of interaction terms in the Hamiltonian, accelerating the solver, restoring convergence at larger code distances, and reducing the total spin count for 2-body embedding by a factor of $2.5$. For the toric code, ILOD attains a threshold of $4.73%$ versus $4.83%$ for the joint formulation, with the empirical runtime ratio scaling as $(0.81)^d$. For the $6.6.6$ color code, their thresholds agree within statistical uncertainty for small code distances, and ILOD remains convergent for larger distances where the joint formulation fails to converge despite a larger annealing budget.

19.
arXiv (CS.AI) 2026-06-16

Sensory Restoration via Brain-Computer Interfaces: A Unified 2 x 2 Framework and Convergence Roadmap

Authors:

arXiv:2606.15091v1 Announce Type: cross Abstract: Millions of individuals worldwide suffer from sensory and communication deficits caused by neurodegenerative diseases, stroke, or trauma. Brain-computer interfaces (BCIs) offer a promising avenue for sensory and motor restoration. However, the scientific literature remains highly fragmented between invasive neuroprosthetics and non-invasive electrophysiological decoders, with a lack of consistent terminology and comparison metrics. This chapter proposes a unified 2 x 2 framework categorizing BCIs along two axes: degree of invasiveness (invasive vs. non-invasive) and signal direction (afferent sensory-IN vs. efferent sensory-OUT). We define and distinguish the paradigms of restoration, substitution, and augmentation. Furthermore, we outline a structural roadmap for the convergence of these modalities over near-, medium-, and long-term horizons, focusing on physical limits and the integrative role of machine learning foundation models.

20.
bioRxiv (Bioinfo) 2026-06-11

GeroQubit: a lightweight, honesty-first de-novo design platform for geroscience-native small molecules with calibrated uncertainty

Authors:

Computational molecule generation has outpaced its own credibility. We present GeroQubit, a GPU-free de-novo design platform that organizes candidates along a target x tissue x hallmark model and reports every signal alongside its measured baseline. We treat our tissue aging-signature readout as a mechanistic structural prior that we explicitly disclose is not validated against lifespan, and we surface efficacy only through a structure-to-lifespan k-NN whose weak but real signal (leave-one-out rho ~ 0.145) is wrapped in empirically-calibrated conformal intervals (90% target, 90.3% measured coverage). On a held-out retrospective recovery of ~1,940 ChEMBL binders against decoys, the score reaches ROC-AUC 0.945 with ~20x enrichment at 1% (BEDROC 0.91) and survives a scaffold-disjoint split - yet we report that it collapses to near-random (AUC 0.62) on genuinely novel chemotypes. Molecules are assembled reaction-first, so every candidate carries a verified synthetic route and atom-level synthon provenance; ADMET is handled as a multi-objective Pareto problem. We frame the disclosed weak signals and the hard-case failures not as flaws but as the honest, decision-useful output the field's own critics demand.

21.
medRxiv (Medicine) 2026-06-23

Multivariate Echocardiographic Phenotyping of Hypertensive Heart Failure Using Unsupervised Machine Learning: A Pilot Study

Background Heart failure in hypertensive patients is heterogeneous and poorly captured by traditional left ventricular ejection fraction (LVEF) based classification. Multivariate echocardiographic data combined with unsupervised machine learning may provide a more precise phenotypic characterization. This pilot study evaluated the feasibility of unsupervised clustering of routine transthoracic echocardiographic data to identify phenotypic subgroups of hypertensive heart failure. Methods This retrospective pilot study analyzed transthoracic echocardiography reports from hypertensive patients with clinical heart failure. After data cleaning and exclusion of incomplete records, 102 patients with 11 echocardiographic variables were included. Variables describing left ventricular geometry, systolic function, and diastolic performance were standardized and subjected to K-means clustering. Optimal cluster number was determined using the elbow method and silhouette analysis. Cluster characteristics were assessed using descriptive statistics and Kruskal Wallis testing. Concordance with LVEF based heart failure categories was evaluated. Results Three distinct echocardiographic phenotypes were identified. Cluster 0 (n = 50) demonstrated preserved LVEF with concentric remodeling, consistent with heart failure with preserved ejection fraction (HFpEF) phenotype. Cluster 1 (n = 37) showed marked ventricular dilation and reduced systolic function, consistent with heart failure with reduced ejection fraction (HFrEF). Cluster 2 (n = 15) exhibited concentric hypertrophy with intermediate LVEF, consistent with heart failure with mildly reduced ejection fraction (HFmrEF) like phenotype. All echocardiographic variables differed significantly across clusters (p < 0.001). While Cluster 0 showed strong concordance with HFpEF (96%), Clusters 1 and 2 demonstrated substantial overlap across LVEF categories, indicating partial discordance between structural phenotypes and LVEF based classification. Conclusion Application of unsupervised machine learning to routine echocardiographic data identifies distinct heart failure phenotypes in hypertensive patients. These phenotypes demonstrate significant structural heterogeneity beyond LVEF based classification, supporting the utility of data-driven approaches for refined cardiac phenotyping. This pilot study provides a foundation for larger prospective studies.

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

Physically Constrained Ensemble Gaussian Process Modelling for Expensive Quantum Systems with Heteroskedastic Noise

arXiv:2606.11240v1 Announce Type: cross Abstract: Accurate modeling of quantum many-body systems often requires computationally expensive simulations such as Density Matrix Renormalization Group (DMRG) or Quantum Monte Carlo (QMC) calculations. These methods, while precise, impose significant time and resource constraints, limiting their use in exhaustive parameter exploration. Moreover, these expensive simulations can contain variable errors over the large unknown parameter space, which needs to be quantified and propagated. Thus, predictive modelling is required to estimate the functional space accurately over scarcely sampled data with heteroskedastic noise, while preserving the physical relevance of the estimation. Therefore, we present a Physically Constrained Ensemble Gaussian Process (pc-EGP) framework designed to efficiently model complex and noisy quantum systems under physical consistency constraints. The proposed method first enforces physical constraints as a user controlled weighted penalty to the data-driven loss function of the Gaussian Process (GP) surrogates. Then an ensemble of such GP models is trained with variable noisy simulations via numerical quadrature method where these multiple GP(s) at different nodes is integrated as a quadrature weighted average. We first demonstrate the framework on synthetically generated data before applying to quantum systems. In the first case study, we leverage DMRG simulations of the Bose-Hubbard Model to predict the critical interaction parameter Uc governing the superfluid-to-Mott-insulator transition. In the second case study, we demonstrate our method on QMC simulations, of a quantum liquid confined inside a nanoporous silicate with the goal of optimizing a chemical environment to realize a one-dimensional superfluid. Compared to conventional GP, pc-EGP achieves a better balance of accuracy and physically meaningful predictions.

23.
medRxiv (Medicine) 2026-06-17

Brain age gap correlates with DTI-derived microstructural abnormalities in multiple sclerosis.

Background: Brain age gap (BAG) is increased in multiple sclerosis (MS), but whether it reflects microstructural pathology beyond conventional atrophy remains unclear. Objective: To test whether BAG is elevated in MS and correlates with conventional and diffusion tensor imaging (DTI) abnormalities relative to healthy controls. Methods: A case-control study of 43 people with MS and 18 healthy controls was performed. BAG was estimated from T1-weighted MRI using brainageR. Controls were used as MRI reference distributions. MRI values were expressed as deviation z-scores and correlated with BAG within MS. Conventional MRI and DTI domains were analysed using age/sex-adjusted partial correlations with domain-wise Benjamini-Hochberg FDR correction, where appropriate. Results: BAG was higher in MS than controls (4.79 vs -2.58 years; p

24.
arXiv (CS.CL) 2026-06-11

FlowBank: Query-Adaptive Agentic Workflows Optimization through Precompute-and-Reuse

Large Language Model (LLM)-based multi-agent systems are increasingly powerful, but current agentic workflow optimization paradigms make an unsatisfying trade-off. Task-level methods spend substantial offline compute yet deploy only a single workflow, leaving complementary candidates unused, while query-level methods synthesize a new workflow per query at substantial inference cost. Our motivating analysis shows these paradigms are more complementary than competing: workflows discovered during offline search often solve different subsets of queries, and many queries handled by expensive query-level generation can already be solved by cheaper precomputed workflows. This suggests a different objective: rather than searching for one universally best workflow or regenerating one per instance, we should build a compact bank of reusable, complementary workflows and select among them adaptively at inference time. Doing so requires solving three coupled problems: generating complementary rather than redundant candidates, compressing them into a small deployable portfolio, and assigning each query to the right workflow under a performance-cost trade-off. To this end, we present FlowBank, a three-stage framework for portfolio-based agentic workflow optimization. Diversifying proposes DiverseFlow to steer search toward under-covered queries and produce a high-coverage candidate pool. Curating proposes CuraFlow to compress this pool into a compact portfolio with minimal redundancy. Matching casts deployment as edge-value prediction on a query-workflow bipartite graph and routes each incoming query to the portfolio member with the best predicted utility. Across five benchmarks, FlowBank achieves the highest average score among the evaluated methods while remaining cost-competitive, improving over the strongest automated and handcrafted baselines by 4.26% and 14.92% relative, respectively.

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

Extending Item Response Theory for Efficient and Meaningful Multilingual Evaluation

Multilingual benchmarks are central to evaluating large language models (LLMs) across languages, but they suffer from three issues: exhaustive evaluation scales linearly with the number of languages, automatic translation introduces errors that are easily missed at scale, and some items conflate general and culture-specific knowledge. We address all three with a unified statistical framework, Multilingual-IRT, which extends Item Response Theory with per-language difficulty deviations, split discriminability separating content from language effects, and per-language ability residuals. Fitting Multilingual-IRT on 25 LLMs across 29 languages of MMLU-Pro-X, we show that its fitted parameters support three practical applications: predicting unobserved (item, LLM, language) instances with 11-16% lower binary cross-entropy than the strongest accuracy-based baseline, surfacing candidate translation errors distributed across all 28 non-English languages, whereas accuracy-based baselines concentrate detections in a few languages, and recovering culture-specific items that accuracy-based baselines miss.