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

Evaluating Intersectional Fairness across Clinical Machine Learning Use Cases using Fairlogue and the All of Us Research Program

arXiv:2604.16450v2 Announce Type: replace-cross Abstract: Intersectional biases in healthcare data can produce compound disparities in clinical machine learning models, yet most fairness evaluations assess demographic attributes independently. FairLogue, a toolkit for intersectional fairness auditing, was applied across multiple clinical prediction tasks to evaluate disparities across combined demographic groups. Using the All of Us dataset, two published models were selected for replication and evaluation: (A) prediction of selective serotonin reuptake inhibitor associated bleeding events and (B) two-year stroke risk in patients with atrial fibrillation. Observational fairness metrics were computed across race, gender, and intersectional subgroups, followed by counterfactual analysis to evaluate whether disparities were attributable to group membership. Intersectional evaluation revealed larger disparities than single-axis analyses; however, counterfactual diagnostics indicated that most observed disparities were comparable to those expected under randomized group membership. These results highlight the importance of intersectional fairness auditing and demonstrate how FairLogue provides deeper insight into bias in clinical machine learning systems.

02.
arXiv (CS.AI) 2026-06-15

Benchmarking Vision-Language-Action Models on SO-101: Failure and Recovery Analysis

arXiv:2606.08881v2 Announce Type: replace-cross Abstract: Vision-Language-Action (VLA) models have demonstrated strong generalization in robotic manipulation, yet existing evaluations are primarily conducted in simulation or on expensive robotic platforms, leaving their robustness on affordable real-world robots largely unexplored. We present a standardized real-world benchmark for evaluating representative VLA and imitation learning policies on the low-cost SO-101 robotic platform. The benchmark comprises four representative manipulation tasks together with unified evaluation protocols, enabling systematic comparison under embodiment uncertainty. Using real-world teleoperated demonstrations, we fine-tune and evaluate $\pi_{0.5}$, SmolVLA, Wall-X, and ACT directly on the physical platform. Beyond conventional task success rates, the benchmark incorporates a structured failure taxonomy, semantic- and execution-level failure decomposition, and recovery-aware evaluation metrics to characterize policy robustness. Experimental results show that stronger pretrained VLA policies generally outperform the imitation learning baseline, although performance remains highly task-dependent under low-cost robotic deployment conditions. Execution instability emerges as the dominant failure source, while recovery capability varies substantially across architectures. These results highlight the importance of failure and recovery analysis beyond binary task success and establish SO-101 as a practical benchmark for evaluating embodied AI systems under realistic low-cost robotic deployment conditions.

03.
arXiv (math.PR) 2026-06-16

Sharp freezing time estimates for the subcritical Facilitated Exclusion Process

arXiv:2606.15233v1 Announce Type: new Abstract: We investigate the exact transience time of the Facilitated Exclusion Process (FEP) on the one-dimensional torus with $N$ sites. The FEP exhibits an active/inactive phase transition at critical density $1/2$, such that in the subcritical density regime $(0,1/2)$, it becomes frozen after a finite time period – the transience time or freezing time. We first show that for the FEP starting from a Bernoulli product measure of marginal density $\rho \in (0,1/2)$, the transience time has exactly the scale of $\Theta(\log^3 N)$. Secondly, we prove that in the near-critical case $\rho \simeq 1/2 - N^{-\alpha}$ for $\alpha \in (0,1)$, the transience time is polynomial and has a scale of $N^{1 \wedge (2\alpha)}$. The key idea is to estimate the typical size of locally supercritical intervals of the initial distribution, which has order $\log N$ in the subcritical case and $N^{1 \wedge (2\alpha)}$ in the near-critical case. In the subcritical case this is enough, whereas in the near-critical case we need additional dynamical decorrelation inequalities to apply this static result to estimate the freezing time.

04.
arXiv (CS.CV) 2026-06-11

Frames2LoRA: Parametric Video Internalization for Vision-Language Models

Processing video in vision-language models is expensive: each frame occupies hundreds of tokens, and inference cost scales with every frame and every repeated query. We introduce Frames2LoRA, a method for parametric video internalization. A perceiver hypernetwork reads the intermediate representations produced layer-by-layer as a frozen VLM encodes a video, and generates a Low-Rank Adaptation (LoRA) adapter in a single forward pass. Unlike standard LoRA fine-tuning, which requires iterative gradient updates, Frames2LoRA predicts these weights directly from the video. Trained for SmolVLM2 500M and 2.2B on video summarization and captioning, Frames2LoRA enables the same frozen VLM to answer queries from the adapter alone, with zero visual tokens in its context at query time. Frames2LoRA is statistically non-inferior and equivalent to direct video-in-context inference across all five captioning benchmarks at both model scales, and across seven of eight video question answering benchmark-scale pairings. Although trained only on 12 frames at 384px, it remains stable up to 1,024 frames and 1024px, where direct video-in-context inference often degenerates. Across this sweep, it reduces answer-time visual-token load by up to 1,500x and query TTFT by 6-80x, while preserving video-faithful outputs. We also find that independently generated adapters for non-overlapping video segments can compose in rank space, suggesting a path toward chunked long-video internalization.

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

Runtime Analysis of Cartesian Genetic Programming in Evolving Boolean Functions

arXiv:2606.15923v1 Announce Type: cross Abstract: Cartesian Genetic Programming (CGP) is among the practical and popular forms of Genetic Programming as it uses a graph-based representation of programs. This paper presents a first runtime analysis of CGP in evolving Boolean functions using complete training sets. We prove an asymptotic bound $O(n D^5)$ for the expected number of fitness evaluations of CGP to construct a conjunction of $n$ inputs using at most $D \geq n-1$ binary gates, a minimal function set, and even with a strict survival selection. When the non-strict selection is used, the bound is improved to $O(n D^4)$. Our analysis reveals interesting characteristics of CGP induced search, which have been only observed empirically. In particular, enabling the acceptance of equally good solutions, including those with connected gates non-contributing to fitness, can lead to a speedup, and consequently a better asymptotic time bound. In contrast to conjunctions, we also prove a negative result which shows that CGP requires exponential time to evolve an exclusive disjunction. Experiments evolving conjunctions complement our theoretical findings. The use of incomplete training sets is found to further reduce the average number of fitness evaluations while maintaining a good level of generalisation.

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

Same-Origin Policy for Agentic Browsers

Agentic browsers integrate autonomous AI agents into web browsers, enabling users to accomplish web tasks through natural-language instructions. The same-origin policy (SOP) is a fundamental browser security mechanism that prevents unauthorized automated cross-origin data flows induced by scripts. However, whether SOP remains effective in agentic browsers is an open question that has not been systematically studied. In this work, we bridge this gap. We first observe that an agentic browser can itself serve as an automated channel for cross-origin data flows, potentially leading to SOP violations. To investigate this phenomenon, we construct SOPBench, a benchmark for evaluating SOP violations in agentic browsers. Our evaluation shows that existing agentic browsers frequently violate SOP, both in benign settings and under attacks. To address this problem, we propose SOPGuard, an SOP enforcement mechanism tailored to agentic browsers. We implement SOPGuard in BrowserOS, an open-source agentic browser. Extensive evaluations demonstrate that SOPGuard effectively enforces SOP while preserving utility and incurring only a small runtime overhead. Our code and data are available at https://github.com/wxl-lxw/BrowserOS-SOPGuard.

07.
arXiv (CS.LG) 2026-06-16

Prediction of Runtime Parameters of Parallel Chemistry Applications via Active and Generative Learning

arXiv:2606.16226v1 Announce Type: new Abstract: In this work, we develop two main Machine Learning based approaches to predict the runtime parameters of highly scalable parallel chemistry computations.These approaches employ active and generative learning together with the empirically determined gradient boosted regression tree models chosen among a rich suite of machine learning models. When evaluated on Coupled-Cluster with Singles and Doubles computations, our models achieve a mean absolute error percentage (MAPE) as low as 0.023 and a coefficient of determination as high as 99.9%. Furthermore, when combined with active learning to mitigate the lack of large amounts of training data, our models score a MAPE about 0.2 with 20-25% of the original dataset.

08.
arXiv (CS.CL) 2026-06-11

ResearchClawBench: A Benchmark for End-to-End Autonomous Scientific Research

AI coding agents are increasingly used for scientific work, but their end-to-end autonomous research capability remains difficult to verify. We present ResearchClawBench, a benchmark for evaluating autonomous scientific research across 40 tasks from 10 scientific domains. Each task is grounded in a real published paper, provides related literature and raw data, and hides the target paper during evaluation. Expert-curated multimodal rubrics decompose the target scientific artifacts into weighted criteria, enabling evaluation of target-paper-level re-discovery while leaving room for new discovery. We evaluate seven autonomous research (auto-research) agents under a unified protocol and seventeen native LLMs through the lightweight ResearchHarness. Current systems remain far from reliable re-discovery: the strongest autonomous agent, Claude Code, averages 21.5, and the strongest ResearchHarness LLM, Claude-Opus-4.7, averages 20.7, with an LLM frontier mean of only 26.5. Error analysis shows that failures concentrate in experimental protocol mismatch, evidence mismatch, and missing scientific core. ResearchClawBench provides a reproducible evaluation frontier for measuring progress toward autonomous scientific research.

09.
arXiv (CS.CL) 2026-06-16

XAI-Grounded Explanation Generation for Speech Deepfake Detection with Training-Free Multimodal Large Language Models

Speech deepfake detection (SDD) systems require trustworthy explanations for reliable decision-making. Existing explanation ways mainly fall into two categories. Traditional explainable AI (XAI), such as gradient-based attribution, produces low-level attribution signals tightly coupled with model decisions, and harder to be understood by human than natural language explanations. Meanwhile, large language model (LLM)-based explanation generation often produces generic and ungrounded descriptions due to the lack of heuristic evidence and task-specific supervision, stemming from limited grounded explanation datasets for SDD. We therefore propose a training-free explanation framework that integrates XAI evidence with multimodal LLMs to generate grounded and specific explanations. Using the PartialSpoof dataset, we construct a grounded explanation dataset and show that methods with XAI increase inside accuracy by over 45\%, verified through human evaluation and faithfulness checks.

10.
arXiv (CS.AI) 2026-06-12

Parthenon Law: A Self-Evolving Legal-Agent Framework

arXiv:2606.04602v3 Announce Type: replace Abstract: As agents grow more capable, legal-domain LLM agents promise to turn document-heavy matters into reviewable work products – yet reliable deployment faces three obstacles: no large-scale evidence on how today's strongest model-and-harness combinations behave on end-to-end legal matters; no agent architecture adapted to the legal vertical, only general-purpose harnesses; and, in a setting that keeps shifting with new facts, authorities, and deadlines, no mechanism for systems to learn from their own outcomes. We address each. A large-scale empirical study on Harvey LAB – $12{,}510$ agent trajectories – shows that even frontier agents remain far from completing matters in a single pass: per-criterion accuracy climbs with stronger models while strict matter completion stalls. We then introduce \textsc{Parthenon}, a self-evolving legal-agent framework that factors Model, Harness, Agent roles, legal Knowledge, deterministic Tools, and procedural Skills into auditable surfaces for source traceability, date and number grounding, deliverable compliance, and issue closure. Finally, an anti-leakage learning loop converts scored failures into task-agnostic edits to skills, tools, and knowledge, letting the system improve with experience – as a firm refines its checklists and playbooks after each matter – without touching model weights. Across our large-scale empirical analysis, \textsc{Parthenon} substantially improves the performance of state-of-the-art models and harnesses on legal-matter tasks.

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

StepGuard: Guarding Web Navigation via Single-Step Calibration

arXiv:2606.17871v1 Announce Type: new Abstract: Web navigation requires agents to follow natural language goals, interact with web pages, and produce accurate answers. While recent advances leverage vision-language models and reinforcement learning, existing methods still suffer from single-step fragility due to reward misalignment and error propagation. To tackle the reward entanglement, we design Dynamic Dual-Policy Optimization (DDPO), which dynamically switches between a navigation-first mode for exploration and an answer-first mode for question-answering to mitigate reward conflict. To calibrate the single-step error, we propose Confidence-Guided Adaptive Navigation Reflection (CANR), a mechanism that estimates per-step confidence, triggers reflection only when necessary, and uses contrastive rewards to encourage self-correction to calibrate the single-step inaccuracy. With the above as the main components, we finally develop our StepGuard, a new framework of Guarding Web Navigation via Single-Step Calibration. Experiments demonstrate that our approach significantly improves navigation and answer accuracy, setting new state-of-the-art performance on standard web navigation benchmarks.

12.
medRxiv (Medicine) 2026-06-15

Reaching out-of-school girls with HPV vaccination: A qualitative evaluation in six low- and middle-income countries using the RE-AIM framework

Background Infection with human papillomavirus (HPV), the primary cause of cervical cancer, disproportionately affects women in low- and middle-income countries (LMICs). While school-based vaccination of adolescent girls against HPV is highly effective, this strategy systematically excludes out-of-school (OOS) girls. Using the RE-AIM framework, we explored strategies to reach OOS girls with HPV vaccination across six African and Asian LMICs. Methods We conducted semi-structured key informant interviews with 32 vaccination program stakeholders from Cambodia, Cameroon, Kenya, Malawi, Mozambique, and Uganda between May and September 2024. Interviews explored countries implementation successes, challenges, and strategies to reach OOS girls with HPV vaccination and sustainability considerations. Data were analyzed using a hybrid team-based thematic analysis approach guided by the RE-AIM framework. Results Community outreach-based strategies, typically integrated into routine immunization outreach, were identified as the most effective approach to reach OOS girls with HPV vaccination. Targeted strategies, such as locating outreach clinics in community venues frequented by OOS girls (e.g., churches, markets) enhanced implementation. Perceived effectiveness of these strategies varied across participants, and formal assessment of effectiveness was constrained by the absence of disaggregated vaccination coverage data by school enrollment status. Some subpopulations of OOS girls (i.e., girls in nomadic or migrant communities, urban OOS girls) were not readily reached through standard outreach approaches, prompting implementation of adapted and tailored strategies for these subpopulations. Costs associated with conducting outreach in harder-to-reach areas were major barriers to reaching OOS girls, presenting challenges to the sustainability and cost-effectiveness of these approaches. Conclusions Routine community outreach platforms were widely perceived as most effective for reaching OOS girls. Strengthening disaggregated monitoring systems, adapting outreach for harder-to-reach subpopulations of OOS girls, and financing delivery models for tailored outreach strategies will be critical to improving equitable HPV vaccine coverage among OOS girls.

13.
PLOS Medicine 2026-06-12

Placenta accreta spectrum in the 21st century: Challenging dogma and redefining disorder

by Eric Jauniaux, Helena C. Bartels, Yalda Afshar Placenta accreta spectrum (PAS) is a serious pregnancy complication caused by abnormal placental attachment to the uterus. In this Perspective, Eric Jauniaux and colleagues discuss emerging evidence that challenges our long-held pathophysiological understanding of PAS, and argue that a critical reassessment of definition, diagnosis, and management is overdue. In this Perspective, Jonathan Evans and colleagues discuss why restricting access to joint replacement surgery based on BMI alone is not supported by evidence, and highlight how such rest rictions risk exacerbating stigma, inequity and avoidable harm to those who would benefit from surgery.

14.
arXiv (CS.AI) 2026-06-17

TRACE: Learning to Compute on Circuit Graphs

arXiv:2509.21886v3 Announce Type: replace Abstract: Learning to compute, the ability to model the functional behavior of a circuit graph, is a fundamental challenge for graph representation learning. Yet, the dominant paradigm is architecturally mismatched for this task. This flawed assumption, central to mainstream message passing neural networks (MPNNs) and their conventional Transformer-based counterparts, prevents models from capturing the position-aware, hierarchical nature of computation. To resolve this, we introduce TRACE, a new paradigm built on an architecturally sound backbone and a principled learning objective. First, TRACE employs a Hierarchical Transformer that mirrors the step-by-step flow of computation, providing a faithful architectural backbone that replaces the flawed permutation-invariant aggregation. Second, we introduce function shift learning, a novel objective that decouples the learning problem. Instead of predicting the complex global function directly, our model is trained to predict only the function shift, the discrepancy between the true global function and a simple local approximation that assumes input independence. We validate this paradigm on various circuits modalities, including Register Transfer Level graphs, And-Inverter Graphs and post-mapping netlists. Across a comprehensive suite of benchmarks, TRACE substantially outperforms all prior architectures. These results demonstrate that our architecturally-aligned backbone and decoupled learning objective form a more robust paradigm for the fundamental challenge of learning the functional behavior of a circuit graph.

15.
arXiv (CS.LG) 2026-06-12

Earth Science Foundation Models: From Perception to Reasoning and Discovery

arXiv:2605.12542v2 Announce Type: replace-cross Abstract: Large foundation models (FMs) are transforming Earth science by integrating heterogeneous multimodal data, such as multi-platform imagery, gridded reanalysis data, diverse geophysical and geochemical observations, and domain-specific text, to support tasks ranging from basic perception to advanced scientific discovery. This paper provides a unified review of Earth science foundation models (Earth FMs) through two complementary dimensions: depth, which traces the evolution of model capabilities from perception to multimodal reasoning and agentic scientific workflows, and breadth, which summarizes their expanding applications across the atmosphere, hydrosphere, lithosphere, biosphere, anthroposphere, and cryosphere, as well as coupled Earth system processes. Using this framework, we review representative multimodal Earth foundation models and compile more than 200 datasets and benchmarks spanning diverse Earth science tasks and modalities. We further discuss key challenges in multimodal data heterogeneity, scientific reliability and continual updating, scalability and sustainability, and the transition from foundation models to agentic and embodied Earth intelligence, and outline future directions toward more integrated, trustworthy, and actionable AI Earth scientists. Overall, this paper offers a structured roadmap for understanding the development of Earth foundation models from both capability depth and application breadth.

16.
bioRxiv (Bioinfo) 2026-06-16

MetaPilot: genome-aware adaptive search-space refinement for unified DDA and DIA metaproteomics

Metaproteomic peptide identification is constrained by the structure and size of the protein search space. Pooled gene catalogues provide coverage but obscure genome-level evidence, and current workflows for data-dependent (DDA) and data-independent (DIA) acquisition diverge in their database strategies. We present MetaPilot, a genome-aware workflow that uses conserved marker-protein evidence to rank candidate genomes from MGnify catalogues and construct adaptive, sample-specific search spaces. Applied to paired DDA/DIA datasets of defined mixtures and fecal samples, MetaPilot adapted genome selection to community complexity and reproduced published peptide evidence while expanding the detectable peptide space. In DDA-independent reanalysis of Orbitrap human gut DIA data, MetaPilot identified 24.4% more peptides than the published DDA-derived library and 2.06-fold more than the matched DDA-assisted DIA search. On timsTOF DIA-PASEF mouse intestinal data, it outperformed uMetaP by 41.8~119.7%, enabling genome-resolved functional interpretation without DDA-PASEF input.

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

Meta-Learning Transformers to Improve In-Context Generalization

arXiv:2507.05019v2 Announce Type: replace-cross Abstract: In-context learning enables transformer models to generalize to new tasks based solely on input prompts, without any need for weight updates. However, existing training paradigms typically rely on large, unstructured datasets that are costly to store, difficult to evaluate for quality and balance, and pose privacy and ethical concerns due to the inclusion of sensitive information. Motivated by these limitations and risks, we propose an alternative training strategy where we leverage a collection of multiple, small-scale, and domain-specific datasets. We empirically demonstrate that the increased quality and diversity of such data improve the generalization abilities of in-context learners beyond their training domain, while achieving comparable performance with models trained on a single large-scale dataset. We investigate this paradigm by leveraging meta-learning to train an in-context learner on the Meta-Album collection under several settings. Firstly, we show the performance in a controlled environment, where the test domain is completely excluded from the training knowledge. Secondly, we explore the robustness of these models to forgetting in a continual scenario where the information is accessible for a limited time. Finally, we explore the more challenging unsupervised scenario. Our findings demonstrate that transformers still generalize for in-context prediction when trained on a curated dataset collection while offering advantages in modularity and replaceability.

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

Rethinking the Pointer Loss in Table Structure Recognition: Geometry-Aware Pointer Loss for Spatial Locality

Table Structure Recognition (TSR) using a pointer network achieves impressive results by predicting HTML sequences while aligning tags to detected text (or cell) regions. However, our analysis reveals that when pointer networks fail, 79.6% of errors occur between spatially adjacent cells (Manhattan distance

19.
Science (Express) 2026-05-07

TranscriptFormer: A generative cell atlas across 1.5 billion years of evolution | Science

作者: 未知作者

Single-cell transcriptomics is revolutionizing our understanding of cellular diversity, yet comparing transcriptional programs across the tree of life remains challenging. We developed TranscriptFormer, a family of generative foundation models trained on up to 112 million cells spanning 1.53 billion years of evolution across 12 species. We demonstrate state-of-the-art performance on cell type classification, even for species separated over 685 million years of evolution, and zero-shot disease state identification in human cells. Developmental trajectories, phylogenetic relationships and cellular hierarchies emerge naturally in TranscriptFormer’s representations without any explicit training on these annotations. This work establishes a powerful framework for quantitative single-cell analysis and comparative cellular biology, thus demonstrating that universal principles of cellular organization can be learned and predicted across the tree of life.

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

Harness In-Context Operator Learning with Chain of Operators

arXiv:2606.12318v1 Announce Type: cross Abstract: Neural operators approximate mappings between function spaces, but often generalize poorly to other operators and usually require fine-tuning or retraining. In-Context Operator Networks (ICON) addresses this issue by prompting the model with numerical context so that the model learns specific operators from prompts and adapt to different operators without fine-tuning. However, ICON may still fail to generalize to out-of-distribution (OOD) operator tasks. Inpired by the success of harness engineering of Large Language models (LLMs), we introduce Chain of Operators (CHOP), a framework that harness a frozen ICON to OOD operator tasks without updating its parameters. Specifically, CHOP constructs a chain of operators consisting of explicit elementary transformations and the frozen ICON. Experiments on a scalar conservation law and a mean-field control problem show that CHOP reduces relative inference error over direct ICON evaluation, while each operator in the chain remains interpretable and in closed form. A chain constructed on one PDE family further generalizes to a different family, indicating shared mechanisms across harness systems.

21.
arXiv (CS.LG) 2026-06-19

Probe-and-Refine Tuning of Repository Guidance for Coding Agents

arXiv:2606.20512v1 Announce Type: cross Abstract: LLM-based coding agents need higher-level operational knowledge about a repository (which files house which subsystems, how to run the test suite, which workflows have historically led to wrong fixes) that does not exist in the code itself. Engineers typically maintain \texttt{AGENTS.md} files to supply this context as instructions for coding agents, but whether they help is contested: recent studies disagree on whether LLM-generated guidance improves or harms agent performance. In this paper we show that how the guidance is produced is the decisive variable, and introduce probe-and-refine tuning: a procedure that uses synthetic bug-fix probes to iteratively diagnose and patch a repository's guidance file through single-shot LLM calls, with no agent loop or tool use during tuning. On SWE-bench Verified across four independent trials with Qwen3.5-35B-A3B at 200 steps, probe-and-refine achieves 33.0\,\% mean resolve rate vs.\ 28.3\,\% for the static knowledge base used to initialize it and 25.5\,\% for an unguided baseline ($p < 0.001$ for both probe-and-refine contrasts). The improvement comes from coverage rather than precision: refined guidance produces evaluable patches for 14.5 percentage points (pp) more instances while per-patch precision remains statistically constant ($\sim$59\,\%, $p = 0.119$), showing that improved guidance helps agents reach the correct file rather than improving the quality of the changes they make. Further, a step-budget experiment shows that guidance is what lets the agent use a larger step budget productively, and a cross-model experiment with NVIDIA-Nemotron-3-Nano-30B-A3B finds that the tuning loop degrades when the model cannot generate sufficiently diagnostic output, though per-patch precision remains constant even then.

22.
bioRxiv (Bioinfo) 2026-06-11

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

作者:

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.

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

Beyond Nearest Neighbor Interpolation in Data Augmentation

Avoiding the risk of undefined categorical labels using nearest neighbor interpolation overlooks the risk of exacerbating pixel level annotation errors in augmented training data. Additionally, the inherent low pass filtering effects of interpolation algorithms exacerbate the risk of degrading high frequency structural details within annotated regions of interest. To avoid these risks, the author modified convolutional neural networks data transformation functions by incorporating a modified geometric transformation function, removing reliance on nearest neighbor interpolation, and integrating a mean-based class filtering mechanism to handle undefined categorical labels with alternative interpolation algorithms. The author also implemented an offline data augmentation pipeline to generate interpolation specific augmented training data, enabling quantitative assessment of interpolation specific low pass filtering effects on augmented training data. Experimental evaluation on three medical image segmentation datasets and the XBAT+ datasets demonstrated performance gains across multiple quantitative metrics.

24.
bioRxiv (Bioinfo) 2026-06-18

Trajectory inference of epithelial-centered neighborhood profiles reconstructs a pseudo-temporal continuum in idiopathic pulmonary fibrosis

Idiopathic pulmonary fibrosis (IPF) is characterized by complex lung architecture and spatially heterogeneous remodeling, which have hindered integrated analysis of cell-intrinsic activity and intercellular communication during disease progression. Here we profiled six IPF lung specimens comprising more than 630,000 cells using the Xenium 5k panel and developed an epithelial-centered neighborhood profiling framework based on the local cellular composition around each epithelial cell. This approach captured fibrosis-associated variation in epithelial niches without requiring predefined histological regions. Pseudo-temporal continuum inference of these profiles reconstructed a continuous axis that reflected the spatial progression of fibrotic remodeling from relatively preserved alveolar regions to fibrotic and airway-like remodeled regions. Within this spatial dataset, we mapped coordinated changes in epithelial states, local microenvironments, epithelial intracellular pathway activities, and directional interactions with neighboring cell types along the same axis. Our findings provide a spatial framework that generates testable hypotheses for progressive epithelial niche remodeling in IPF.