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01.
arXiv (CS.AI) 2026-06-15

From Chatbot to Digital Colleague: The Paradigm Shift Toward Persistent Autonomous AI

arXiv:2606.14502v1 Announce Type: new Abstract: Large Language Models (LLMs) are undergoing a fundamental transformation from conversational generators into integrated AI systems capable of reasoning, action, memory, and self-improvement. We conceptualize this transition as a shift from Chatbot to Digital Colleague: from conversational answers to persistent work. We organize this transition along two tightly coupled dimensions. First, at the cognitive core level, LLMs are advancing from Chatbot-era "fast thinking" systems driven by next-token prediction toward Thinking LLMs that leverage inference-time computation, Chain-of-Thought reasoning, reflection, process supervision, and reinforcement learning to support more deliberate and reliable cognition. Second, at the tool-augmented task execution level, LLMs are progressing from tool-calling Agents that invoke external resources in an ad hoc manner toward OpenClaw-style workstation systems (OpenClaw) equipped with persistent Workspaces, skills, verification loops, and governance. The "Workspace + Skill" paradigm makes episodic tool use colleague-like via state persistence, reusable procedures, task closure, and experience reuse. We examine data construction shifts from instruction-response pairs to State-Action-Observation trajectories and evaluation from static benchmarks to sandboxed, auditable, self-evolving AI ecosystems.

02.
arXiv (CS.CL) 2026-06-16

Rhythm of the Deep: A Computational-Linguistic Test of Duality of Patterning in Sperm Whale Codas

Human language has often been described as combining structure at two levels: lower-level units combine into larger units, which then combine into larger sequences. We test for this design feature, duality of patterning, in sperm whale codas using 1,483 codas from the Dominica Sperm Whale Project. Because acoustic similarity can imitate symbolic structure, we treat the problem as computational-linguistic structure discovery from continuous audio rather than as a direct claim about language or meaning. We use a consensus of frozen audio encoders, held-out structural tests, per-statistic nulls, and acoustic-null recoverability gates. The evidence supports a narrow two-tier architecture. At the lower tier, clicks compose into codas not by a stable ordered rule, but by which clicks are present together with their inter-click rhythm. At the upper tier, coda tokens show bout-level sequential dependence, with an NSB second-order transfer-entropy lift of 0.132 bits (p = 0.002). Under tempo scaling, encoder-derived click identity is strongly rate-bound, while coda identity remains substantially more stable, yielding a measurable abstraction gradient across the click-to-coda step. Rhythm-only baselines recover substantial lower-tier structure but fail to reproduce the upper-tier sequential-dependence signal. We do not claim language, semantics, perception, or human-like phonemes. Instead, we report representation-level evidence for a duality-of-patterning-like architecture whose lower tier is rhythmic rather than segmental, and provide a portable null-controlled framework for testing combinatorial structure in induced acoustic token systems.

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

Muon$^p$: Muon with Fractional Spectral Powers

arXiv:2606.13867v1 Announce Type: new Abstract: Muon is an increasingly widely used optimizer that replaces a gradient $G=USV^\top$ with its polar factor $UV^\top$, thereby flattening the singular spectrum. However, full flattening discards singular-value information that may matter for adaptation. We introduce Muon$^p$, a Muon-style optimizer that instead uses fractional spectral-power updates $US^pV^\top$ for rational $p\in(0,1)$, interpolating between Muon and gradient descent. To make it practical, we prove that fractional spectral powers cannot be computed by any fixed univariate polynomial iteration, and furthermore derive low-degree odd bivariate recurrences that approximate $US^pV^\top$ using only matrix multiplications, preserving Muon's matrix-multiplication-only structure and compute complexity. We show that Muon$^p$ maximizes the linear improvement in loss under the Schatten $q$-norm for $q=1+\frac{1}{p}$. Empirically, Muon$^p$ is especially effective for finetuning: on billion-scale models, Muon$^p$ improves validation perplexity and downstream task performance. We further analyze when Muon$^p$ is less suitable, through the lens of spectral geometry. Our results reveal important insights on when preserving the singular spectrum can bring significant gains, and introduce a principled way to achieve them.

04.
arXiv (CS.AI) 2026-06-17

Online LLM Selection via Constrained Bandits with Time-Varying Demand

arXiv:2606.17489v1 Announce Type: cross Abstract: Large Language Models (LLMs) are increasingly deployed in edge-cloud inference systems to handle diverse user tasks with heterogeneous accuracy, latency, and cost profiles. Selecting the appropriate LLM for each incoming task is critical for ensuring service quality and efficient resource utilization. However, model heterogeneity, stochastic and unknown performance characteristics, and time-varying task demands make static selection strategies inadequate. Real-world deployments often impose hard resource budgets such as monetary expenditure limits, along with soft service-level requirements such as latency guarantees. These constraints introduce additional challenges for online decision-making. We formulate this problem as a constrained stochastic bandit learning task, where the learner sequentially selects models under both packing-type (hard) and covering-type (soft) constraints, while adapting to time-varying task demand. The learner operates without access to the underlying reward, cost, or latency distributions and must rely on partial feedback. We develop a novel online learning algorithm that leverages confidence-bound estimates and demand predictions to balance reward maximization with long-term constraint satisfaction. We provide theoretical guarantees showing sublinear regret and sublinear covering constraint violations compared to an offline benchmark with full information. Experimental results on synthetic workloads demonstrate the effectiveness and robustness of our approach in dynamic, resource-constrained environments.

05.
arXiv (CS.CL) 2026-06-11

GraphInfer-Bench: Benchmarking LLM's Inference Capability on Graphs

Graph analysis underlies many applications whose answers cannot be looked up in a single record or retrieved along a path: laundering rings, drug repurposing, user preference, and scientific theme are all inferred from a node together with its neighbourhood. We introduce GraphInfer-Bench, a benchmark for whether LLMs can perform this graph inference: producing an open-ended answer that no single node supports and no path retrieves. Existing graph-QA protocols cannot test this capability: algorithm simulation, node classification, single-node description, KG-QA, and GraphRAG all admit answers retrievable from one node or along a path. GraphInfer-Bench defines five tasks along Description (what a region is) and Comparison (how regions differ), each constructed so the ground truth lives in no single node. The release contains 42,000 samples across six real-world graphs, produced automatically and screened by a four-layer quality-control protocol. We evaluate four method families against the same tasks: graph-token alignment models, zero-shot frontier closed-source LLMs, Graph2Text supervised fine-tuning, and plain GNNs as a structural reference. No method family closes the gap. Graph-token alignment partially handles description tasks (relational, theme) but collapses on comparison tasks. Frontier LLMs lead on outlier detection and community partition among LLM-based methods but lag on masked-node prediction. Graph2Text SFT is the strongest LLM-based method on the description side yet falls behind frontier LLMs on comparison. Across every task, plain GNNs match or beat the strongest LLM-based row, with the largest margin on community detection. GraphInfer-Bench surfaces graph inference as an open capability gap rather than a property of any one architecture.

06.
arXiv (CS.AI) 2026-06-24

Engineering Reliable Autonomous Systems: Challenges and Solutions

arXiv:2606.23760v1 Announce Type: cross Abstract: Engineering reliable autonomous systems is an important and growing topic in computer science. As autonomous systems become more prevalent, easy-to-use techniques for building them reliably are increasingly important. This workshop report captures and expands on the discussions at the Lorentz Center Workshop "Engineering Reliable Autonomous Systems" (ERAS), held from 10 to 14 June 2024. The workshop was co-organised by the organisers of the Workshop on Formal Methods for Autonomous Systems (FMAS) and the Workshop on Agents and Robots for reliable Engineered Autonomy (AREA). It brought together members of the FMAS and AREA communities, industry practitioners, and representatives from sectors where autonomous systems pose distinctive engineering challenges. The workshop focused on three main research topics: techniques for verification and validation of autonomous systems; engineering real-world autonomous systems; and software architectures for safe autonomous systems. Its main outcome is a catalogue of challenges in these areas and, most importantly, a pathway to solutions. Some challenges can already be tackled by techniques that are well known in academia but have not yet become regularly used in practice. Other challenges remain unresolved and require further research. This roadmap is intended to support future research and industrial collaboration.

07.
arXiv (CS.CL) 2026-06-12

DSAEval: Evaluating Data Science Agents on a Wide Range of Real-World Data Science Problems

Recent LLM-based data agents aim to automate data science tasks ranging from data analysis to deep learning. However, the open-ended nature of real-world data science problems, which often span multiple taxonomies and lack standard answers, poses a significant challenge for evaluation. To address this, we introduce DSAEval, a benchmark comprising 641 real-world data science problems grounded in 285 diverse datasets, covering both structured and unstructured data (e.g., image and text). DSAEval incorporates three distinctive features: (1) Multimodal Environment Perception, which enables agents to interpret observations from multiple modalities, including text and vision; (2) Multi-Query Interactions, which mirror the iterative and cumulative nature of real-world data science projects; and (3) Multi-Dimensional Evaluation, which provides a holistic assessment across reasoning, code, and results. We systematically evaluate 13 recent advanced agentic LLMs using DSAEval. Our results show that Claude-Sonnet-4.5 achieves the strongest overall performance, MiMo-V2-Pro and GPT-5.2 lead in duration and step efficiency, respectively, and MiMo-V2-Flash is the most cost-effective. We further demonstrate that multimodal perception consistently improves performance on vision-related tasks, with gains ranging from 2.04\% to 11.30\%. Overall, while current data science agents perform well on structured data and routine data analysis workflows, substantial challenges remain in unstructured domains. Finally, we offer critical insights and outline future research directions.

08.
medRxiv (Medicine) 2026-06-18

Device assessed 24-hour movement behaviour and cardiovascular disease mortality amongst cancer survivors.

Background: Cancer survivors face elevated risks of mortality from cardiovascular disease (CVD). The potential importance of physical activity (PA) and other behaviours across the 24-hour day (e.g. sedentary behaviour (SB) and sleep) for CVD-mortality risk is not well understood in this at-risk population. Objectives: To assess the importance of 24-hour movement behaviour, using a compositional approach, for mitigating CVD-mortality amongst cancer survivors. Methods: Participants with a prior cancer diagnosis were drawn from the UK Biobank accelerometry sub-study (n=6,158). Accelerometer-derived movement (moderate-to-vigorous PA (MVPA), vigorous PA (VPA), moderate PA (MPA), light PA (LPA), SB, sleep) was examined in relation to CVD-mortality, identified from health record linkage data (using Fine-Gray Cox proportional-hazards models adjusted for demographic, health, lifestyle covariates). Results: Median follow-up was 8.0 years (Q1-Q3: 7.4-8.5), with n=500 (8.2%) deaths (CVD-deaths: n=118). Greater MVPA, in place of any other behaviour, was inversely associated with CVD-mortality with e.g. 10% lower hazard if MVPA theoretically replaced 7 minutes (mins)/day SB (Hazard ratio (HR): 0.91, (95% Confidence Interval: 0.86-0.95)), 9 mins/day LPA (HR: 0.90, 0.83-0.97), or 11 mins/day sleep (HR: 0.90, 0.83-0.97). The VPA component of MVPA proved critical, requiring only ~1-2 additional mins/day for equivalent hazard reduction. Sleep duration, was also inversely associated with CVD-mortality. A 10% lower hazard required replacing 29 mins/day of SB with sleep (HR: 0.90, 0.84-0.96); no other behavioural replacement amongst SB, sleep or LPA could provide an equivalent risk reduction. Conclusions: Among cancer survivors, the most potent reduction in CVD-mortality followed theoretically reallocating time to higher intensity movement.

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

Domain-Validity-Gated Metamorphic Testing of Scientific ML Surrogates

arXiv:2606.17529v1 Announce Type: cross Abstract: Scientific machine-learning (SciML) surrogates approximate expensive simulations, but exact expected outputs for arbitrary inputs are unavailable (the oracle problem). Metamorphic testing checks relations across executions, yet a candidate relation is not automatically valid: its preconditions, output mapping, and the numerical floor of the scoring operator determine whether a violation is meaningful. We study how candidate metamorphic relations (MRs) can be screened for domain validity and turned into executable, oracle-free test assets for SciML surrogates. We propose (i) a domain-validity rubric that admits a candidate only when its tolerance dominates the operator's numerical floor and its preconditions hold; (ii) an MR-card executable-asset format recording source cases, transformations, metrics, tolerances, and typed relation-level verdicts; and (iii) a case-study protocol on MeshGraphNets cylinder-flow surrogates, with a claim ledger binding every result to a tracked artifact. On a MeshGraphNets checkpoint, node permutation holds to machine precision, mirror-y is a bounded out-of-distribution stress finding rather than an exact symmetry, and absolute conservation stays deferred while a reference-relative guard passes. The same readings hold across held-out trajectories, a checkpoint roster, three further architectures, and PhysicsNeMo. On a second CFD task (compressible airfoil) the predicate instead rejects incompressible continuity on physical grounds, showing it reasons about domain validity rather than running a fixed checklist. On a second PDE family, FNO Burgers and heat surrogates run full admit/reject/execute verdicts. The evidence spans two CFD tasks and a second PDE family, supporting a validity-aware bridge from candidate MRs to auditable SciML test assets that separates model-level violations from out-of-domain applications.

10.
arXiv (CS.CV) 2026-06-11

ActionMap: Robot Policy Learning via Voxel Action Heatmap

Vision-language-action (VLA) models have advanced rapidly across backbones, training recipes, and data scale, yet the action decoder, which converts the backbone's hidden state into a continuous control signal, has barely changed and remains a single-point predictor across the majority of current VLAs. Whether implemented via autoregressive token bins, L1 regression, or flow-matching denoising, the resulting decoder treats the action space as unstructured, leaving the geometric proximity of neighboring actions unexploited during training. To advance this, we introduce ActionMap, a voxel heatmap action head that drops into an existing VLA in place of its native action decoder. For each new action, the head predicts a voxel heatmap over the action space, where each voxel directly stores the probability of the corresponding action. Across LIBERO simulation and real-world Franka manipulation, our heatmap head surpasses two architecturally distinct backbones at matched training steps (e.g., +8.2% over OpenVLA-OFT's L1 regression head on the LIBERO four-suite average), converges at comparable or faster rates on both backbones, and remains markedly more data-efficient at low training data. The cross-backbone consistency indicates that action representation is a real lever for VLA performance, distinct from further backbone or recipe scaling. Project Page: https://showlab.github.io/ActionMap/.

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

Automating SKILL.md Generation for Computer-Using Agents via Interaction Trajectory Mining

arXiv:2606.20363v1 Announce Type: new Abstract: Explicit skill libraries make computer-using agents easier to inspect, but it remains unclear whether such libraries can be mined from interaction data in a way that improves downstream policies. We study this question through a three-stage pipeline that segments GUI trajectories, clusters segments into candidate skills, and trains a skill-aware policy from the resulting annotations. The mined clusters are readable on the source benchmark: five of eight clusters have at least 0.95 purity against InteraSkill Workflows labels. However, readability does not imply transfer. GRPO improves IW skill-step accuracy only from 18.5\% to 20.5\%, leaves BrowseComp+ essentially unchanged, and underperforms trivial frequency priors on key source-domain metrics. We therefore present the method as a diagnostic study: trajectory mining can expose inspectable skill structure, but the current boundary detector, orderless segment representation, and offline reward model are insufficient for reliable cross-domain policy improvement.

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

A Geometric Profile of Semantic Information in Text: Frame-Conditional Uniqueness and a Trade-Off Triangle for Scalar Summaries

How much meaning does a text carry? Shannon's theory measures uncertainty over symbols and is intentionally indifferent to meaning, while pairwise metrics such as BERTScore compare two texts rather than characterizing one. We develop a geometric framework that measures semantic content from the structure of a text's sentence embeddings. The framework has three parts. First, within a fixed embedding and baseline, six natural axioms uniquely determine a scalar measure up to scale, a frame-conditional uniqueness theorem. The resulting scalar is empirically too coarse, motivating a richer representation. Second, we propose a three-coordinate semantic profile capturing novelty (displacement from generic discourse), breadth (diversity of distinct ideas), and integration (connectedness among them), together with a discrete minimal unit (the semantic quantum) whose resolution is fixed by a clustering threshold $\tau$. Third, we prove a no-go theorem: no scalar summary of the profile can simultaneously satisfy analytic stability under paraphrase and concatenation, ordinal robustness across text scales, and cross-representation comparability. We exhibit two practical scalars, $S_{\mathrm{minmax}}$ and $S_{\mathrm{rank}}$, each occupying a distinct corner of this trade-off triangle. Validation across 23 synthetic categories, 5 Project Gutenberg novels, and 3 embedding models confirms the trade-off. The recommended rank-normalized configuration passes 25 of 28 ordinal checks as point estimates (21 of 28 after Benjamini-Hochberg correction), outperforming seven baselines including unigram entropy and a BERTScore-based novelty signal. A separate variational result connects the breadth coordinate to the log-determinant of a determinantal point process (Spearman $\rho = 0.985$ over 507 Gutenberg chapters), giving an optimization-theoretic foundation for breadth.

13.
arXiv (math.PR) 2026-06-18

Evolution of Conditional Entropy for Diffusion Dynamics on Graphs

arXiv:2510.19441v2 Announce Type: replace-cross Abstract: The modeling of diffusion processes on graphs is the basis for many network science and machine learning approaches. Entropic measures of network-based diffusion have recently been employed to investigate the reversibility of these processes and the diversity of the modeled systems. While results about their steady state are well-known, very few exact results about their finite-time evolution exist. Here, we introduce the conditional entropy of heat diffusion in graphs, and outline a mathematical framework that contextualizes diffusion and conditional entropy within the theories of continuous-time Markov chains and information theory. In particular, we highlight that this entropic measure satisfies an information-theoretical version of the second law of thermodynamics, thereby providing a parallelism between diffusion dynamics on networks and their physical counterparts. Furthermore, we obtain explicit results for its evolution on complete, path, and circulant graphs, as well as a mean-field approximation for Erdös-Rényi graphs. We also obtain asymptotic results for general networks and provide bounds for the evolution of conditional entropy. Finally, we experimentally demonstrate several properties of conditional entropy for diffusion over random graphs, such as the Watts-Strogatz model.

14.
arXiv (CS.CV) 2026-06-16

Reasoning in Computer Vision: Taxonomy, Models, Tasks, and Methodologies

Visual reasoning matters for many computer vision tasks that go beyond surface-level object detection and classification. Despite progress in relational, symbolic, temporal, causal, and commonsense reasoning, existing surveys typically cover only one part of the problem, such as visual question answering, scene-graph generation, neuro-symbolic AI, or multimodal chain-of-thought, and rarely analyze reasoning types, methodologies, and evaluation protocols together. This survey addresses that gap. Following a structured literature review, we group visual reasoning into five major types (relational, symbolic, temporal, causal, and commonsense) and examine how each is implemented across methods that range from graph-based models, memory networks, attention mechanisms, and neuro-symbolic systems to reasoning with vision-language models (VLMs) and multimodal large language models (MLLMs), including visual chain-of-thought, visual programming, and tool-augmented and test-time reasoning. We then review evaluation protocols for functional correctness, structural consistency, and causal validity, and we analyze their limits in generalizability, reproducibility, faithfulness, and explanatory power. We also identify open challenges: scaling to complex scenes, integrating symbolic and neural paradigms more deeply, the shortage of comprehensive benchmarks, language-prior shortcuts and hallucination in foundation models, and reasoning under weak supervision. Finally, we set out a research agenda for vision systems and argue that connecting perception and reasoning is necessary for transparent, trustworthy, and cross-domain models, especially in high-stakes settings such as autonomous driving and medical diagnostics.

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

Surflo: Consistent 3D Surface Flow Model with Global State

Geometry is invariant to viewpoint, which makes any collection of images a redundant encoding of a single 3D state. Existing feed-forward reconstruction models fail to exploit this: per-view methods emit overlapping, unaligned pointmaps that grow linearly with input count, while global-latent methods commit to a fixed, low-resolution output. We introduce Surflo, which compresses a variable number of unposed RGB views into K latent tokens-one global state-and decodes oriented 3D surface points by independently transporting them from noise onto the surface via flow matching. This frees the output from any fixed grid or token budget: the same latent yields from a few thousand to a million points in a single forward pass. To suppress the local inconsistencies inherent to independent per-point decoding, an inference-time guidance term correlates nearby points by injecting a photometric gradient during ODE integration. Surflo matches or surpasses feed-forward baselines on surface metrics, runs an order of magnitude faster than optimization-based methods that require hundreds of views, and is the only feed-forward approach to combine a global latent with arbitrary-resolution decoding.

16.
medRxiv (Medicine) 2026-06-12

Cancer care disruption during the COVID-19 pandemic in Ontario, Canada: A sequential mixed-methods study

Introduction The COVID-19 pandemic profoundly disrupted healthcare delivery worldwide, with cancer care among the most affected services. Prior studies documented delays in referrals, reduced specialist access, and increased provider burden. However, the extent to which these experiences were reflected at the system level remains unclear. Objective To document cancer care experiences and examine whether these experiences were reflected in population-level health system indicators across Ontario, Canada. Methods We used an exploratory sequential mixed-methods design. Qualitative data were collected through focus groups and semi-structured interviews with 32 participants, including patients with cancer (n=8), caregivers (n=5), healthcare providers (n=14), and decision-makers (n=5) across two hospital settings in Ontario, Canada. Emergent themes informed the development of quantitative indicators. We then conducted a retrospective population-based analysis of linked administrative health databases for cancer patients in Ontario (n=87,786) to assess the prevalence of identified themes. Results Four themes emerged: (I) delays in diagnosis and screening; (II) disrupted access to primary care; (III) barriers to specialist and mental health services; and (IV) fragmented care for patients with multimorbidity. Quantitative findings corroborated major themes. Screening rates declined for cervical (64.8% to 57.5%) and breast cancer (64.5% to 57.2%). While in-person primary care shifted almost entirely to virtual modalities (8.5% to 95.4%), overall visit volumes remained stable. Specialist care showed uneven patterns, with increased oncology visits but declines in cardiology and mental health services. Patients with multiple comorbidities experienced the largest reductions in non-oncology specialist care. Conclusion The pandemic disrupted key components of cancer care, particularly screening, access to certain specialist services, and care for patients with complex needs. Integrating qualitative and quantitative evidence highlights areas of system vulnerability and underscores the need for coordinated, resilient cancer care capable of maintaining essential services during future crises.

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

Positional Encoding in the Context of Memristor-Based Analog Computation for Automatic Speech Recognition

arXiv:2606.13379v1 Announce Type: new Abstract: Memristors provide a new chance for resource-efficient computation of neural models for natural language processing by enabling analog execution of vector-matrix-multiplication. Yet, computations on these devices are currently subject to larger distortion, both in weight programming and execution. In this work, we identify large output values of transformed positional encodings to cause major degradation within analog-to-digital conversion (ADC) as part of memristor-based computation. By adjusting the proportion of weight and precision bits of the ADC of specific memristor layers, we reduce the degradation of the execution by ~50% relative, while keeping the estimated energy consumption stable. Additionally, we investigate scenarios where the ADC cannot be modified. In that case the degradation can be reduced by ~30% relative after removing encoding-related linear transformations.

18.
arXiv (CS.LG) 2026-06-16

David vs. Goliath in Next Activity Prediction: Argmax vs. LSTM, Transformer, and LLM

arXiv:2606.15868v1 Announce Type: new Abstract: Next activity prediction (NAP) is a cornerstone of predictive process monitoring (PPM), enabling organizations to move from retrospective analysis to proactive process steering. The PPM field has progressed from classical machine learning through deep learning architectures such as LSTMs and Transformers to large language models (LLMs). Despite growing model complexity, no benchmark jointly compares LLMs, Transformers, LSTMs, and simple baselines in a direct sequence modeling setting for NAP. In this paper, we fill this gap with a systematic benchmark. We compare vocabulary-adapted LLMs, Transformers trained from scratch, LLM-distilled Transformers, and LSTMs against a simple counting-based argmax baseline across seven real-life event logs. Our results tell a David vs. Goliath story: pretraining confers no consistent improvement over training from scratch, model size shows little effect on performance, and on most datasets the argmax baseline matches or approaches the performance of billion-parameter LLMs.

19.
arXiv (CS.LG) 2026-06-24

A Theory of Saddle Escape in Deep Nonlinear Networks

arXiv:2605.01288v3 Announce Type: replace Abstract: In deep networks with small initialization, training exhibits long plateaus separated by sharp feature-acquisition transitions. Whereas shallow nonlinear networks and deep linear networks are well studied, extending these analyses to deep nonlinear networks remains challenging. We derive an exact identity for the imbalance of Frobenius norms of layer weight matrices that holds for any smooth activation and any differentiable loss and use this to classify activation functions into four universality classes. On the permutation-symmetric submanifold, the identity combines with an approximate balance law to reduce the full matrix flow to a scalar ODE, giving a critical-depth escape time law $\tau_\star = \Theta(\varepsilon^{-(r-2)})$ governed by the number $r$ of layers at the bottleneck scale rather than the total depth $L$. We find that this same $r-2$ exponent is recovered under He-normal initialization with $r$ bottleneck layers rescaled by $\varepsilon$, where the symmetry manifold is preserved by the flow but not attracting. We find close agreement between our theory and numerical simulations.

20.
arXiv (CS.LG) 2026-06-16

A polarity-aware multi-relational model for the signed interaction prediction in biological networks

arXiv:2407.07357v3 Announce Type: replace Abstract: Predicting signed interactions in biological networks is crucial for understanding drug mechanisms and facilitating drug repurposing. While deep graph models have demonstrated success in modeling complex biological systems, existing approaches often fail to distinguish between positive and negative interactions, limiting their utility for precise pharmacological predictions. In this study, we propose a novel deep graph model, PAMR (polarity-aware multi-relational model), designed to predict both polar (e.g., activation, inhibition) and non-polar (e.g., binding, affect) chemical-gene interactions. Our model integrates graph convolutional networks with tensor decomposition to enhance feature representation and incorporates a conflict-aware sampling strategy to resolve polarity ambiguities. We introduce new evaluation metrics, polarity discrimination score (PDS) and CP@100, to assess the model's ability to differentiate interaction types. Experimental results demonstrate that PAMR outperforms baseline models, achieving superior classification accuracy and improved discrimination of polar edges. Specifically, PAMR-CL attains a Macro AUROC of 0.9072 and CP@100 of 0.974, surpassing RGCN, GraphSAGE, TransE, and BioNet baselines. A case study on nicotine further identifies two novel chemical-gene suppression links, S100A6 and SPP1, that are corroborated by independent experimental literature. Furthermore, we analyze the impact of subgraph components on predictive performance, revealing that additional network structures do not always enhance accuracy. These findings highlight the importance of polarity-aware modeling in drug discovery and network pharmacology, providing a scalable computational framework for polarity-aware chemical-gene interaction prediction and network pharmacology analysis.

21.
arXiv (CS.CL) 2026-06-11

ProHiFlo: Hierarchical Flow Matching with Functional Guidance for De Novo Protein Generation

De novo protein generation has transformative potential in therapeutic design, enzyme engineering, and synthetic biology. While diffusion-based and flow matching approaches have achieved progress, they typically operate at single resolution and lack mechanisms for incorporating functional constraints. We introduce ProHiFlo, a hierarchical flow matching framework with three innovations: (1) coarse-to-fine generation that models backbone geometry before refining to all-atom coordinates, reducing computational cost while maintaining accuracy; (2) functional guidance leveraging pretrained predictors to steer generation toward desired properties without retraining; (3) adaptive SE(3)-equivariant architecture for efficient multi-scale processing. Experiments on unconditional generation, motif scaffolding, and functional design demonstrate state-ofthe-art performance while requiring 4 fewer sampling steps. On enzyme active site scaffolding, ProHiFlo achieves 58.9% success rate compared to 41.2% for RFDiffusion.

22.
arXiv (CS.AI) 2026-06-16

No One-Size-Fits-All Neurons: Task-based Neurons for Artificial Neural Networks

arXiv:2405.02369v2 Announce Type: replace-cross Abstract: In the past decade, many successful networks are on novel architectures, which almost exclusively use the same type of neurons. Recently, more and more deep learning studies have been inspired by the idea of NeuroAI and the neuronal diversity observed in human brains, leading to the proposal of novel artificial neuron designs. Designing well-performing neurons represents a new dimension relative to designing well-performing neural architectures. Biologically, the brain does not rely on a single type of neuron that universally functions in all aspects. Instead, in our brain, neurons are often task-based. In this study, we address the following question: since the human brain is a task-based neuron user, can the artificial network design go from the task-based architecture design to the task-based neuron design? Since methodologically there are no one-size-fits-all neurons, given the same structure, task-based neurons can enhance the feature representation ability relative to the existing universal neurons due to the intrinsic inductive bias for the task. Specifically, we propose a two-step framework for prototyping task-based neurons. As the initial step, we evaluate the proposed framework using polynomials as base functions. Empirically, systematic experimental results on synthetic data, classic benchmarks, and real-world applications show that the proposed task-based neuron design is not only feasible but also delivers competitive performance over other state-of-the-art models.

24.
arXiv (CS.LG) 2026-06-16

Circuit Tracing in Autoregressive Protein Language Models

arXiv:2606.16044v1 Announce Type: new Abstract: Protein language models (pLMs) can generate novel protein sequences with properties beyond those observed in nature, yet the mechanisms underlying protein generation remain poorly understood. Existing mechanistic interpretability methods based on sparse autoencoders and transcoders primarily focus on protein representation learning models and do not capture the computation required for autoregressive generation. Here, we introduce ProGenMech, a mechanistic interpretability framework for generative protein language models that extends cross-layer transcoders (CLTs) to ProGen3, a sparse Mixture-of-Experts model trained for both causal generation and span infilling. Unlike per-layer approaches, CLTs reconstruct each layer using sparse latent variables from all preceding layers, enabling faithful recovery of inter-layer generative computation. We further develop a zero-shot circuit discovery framework to identify sparse latent circuits responsible for protein generation and fitness prediction. In causal generation and zero-shot fitness estimation tasks, ProGenMech outperforms local transcoder baselines in recovering ProGen3's probability distribution and functional scoring behavior, while matching the original model's generative distribution in span infilling tasks. Moreover, the recovered circuits reveal biologically meaningful motifs and functional regions associated with conserved sequence patterns and protein fitness landscapes, establishing a foundation for interpretable and steerable protein generation.

25.
medRxiv (Medicine) 2026-06-10

Estimating COVID-19 Cumulative Incidence from Seroprevalence Surveys accounting for Time-Varying Seroreversion: A Fully Bayesian Methodology

Seroprevalence surveys reveal the extent of humoral immunity against pathogens such as severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), and under some circumstances represent cumulative incidence of prior infection. However, antibody waning - or seroreversion - biases these estimates by reducing assay sensitivity in a time-varying manner. Because assay sensitivity decays over time, naively using serosurveys can substantially bias estimates of SARS-CoV-2 cumulative incidence and fatality rates. The Bayesian assay-specific, time-varying sensitivity adjustment developed in this paper can reliably correct for this bias and account for the delay between infection and serosurvey. In seroprevalence studies conducted in the United States in 2020, adjusting for time-varying sensitivity increased cumulative incidence by up to 1.4-fold, with an adjustment of 1.08 for a national study. Our estimates contrast with a previously published 2-fold adjustment that did not account for assay design. This suggests that previous analyses overestimated cumulative incidence by applying seroreversion corrections that did not account for assay-specific effects, or underestimated cumulative incidence by not applying seroreversion corrections. These biases imply fatality rate underestimation and overestimation, respectively. Our model provides a framework for design-specific time-varying sensitivity corrections in seroprevalence surveys for other pathogens.