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01.
arXiv (CS.CL) 2026-06-12

Operads for compositional reasoning in LLMs

Question decomposition, i.e. breaking a complex query into simpler sub-queries whose answers are composed to produce a final answer, is a widely used strategy for improving LLM reasoning, yet it currently lacks a rigorous mathematical foundation. In this paper, we propose operads, mathematical structures that model many-in, one-out operations and compositions thereof, as a natural framework for describing question decomposition. We define the questions operad $Q$, in which operations correspond to question templates and composition corresponds to substitution of sub-answers, and show how QA models can be interpreted as algebras over $Q$. Beyond reframing existing practice, this operadic perspective points toward new methods, in particular a notion of operadic consistency, which measures whether a QA model's answers agree across the partial collapses of a question decomposition tree. Empirical evaluation of operadic consistency is reported in our companion paper (Bottman, Liu, and Richardson, 2026), which finds it strongly correlated with accuracy across twelve LLMs and four multi-hop QA datasets and outperforming standard temperature-based self-consistency baselines. We argue that operads are the natural mathematical home for question decomposition, and that invariants such as operadic consistency open new directions for analyzing and improving the reliability of multi-step reasoning.

02.
arXiv (quant-ph) 2026-06-25

Weak decay of the positronium ion

arXiv:2606.25433v1 Announce Type: cross Abstract: The positronium ion ($\mathrm{Ps}^-$), a coulombic three-body bound state of two electrons and a positron, predominantly decays via electron-positron annihilation into electromagnetic final states. While its radiative decay channels have been extensively studied, much less attention has been given to weak processes in this system. In this work, we investigate the rare decay $\mathrm{Ps}^- \to e^- \nu_\mu \bar{\nu}_\mu$, obtained by replacing the photon in $\mathrm{Ps}^- \to e^- \gamma$ with a virtual $Z$ boson. Treating the three-body process as an effective two-body transition, $\mathrm{Ps}^- \to e^- Z^*\left(\to \nu_\mu\bar{\nu}_\mu\right)$, we compute the decay rate by explicitly evaluating all spin configurations of the initial bound state and final particles. The result agrees with that obtained using the standard spin-summation formalism of quantum field theory. We find that the branching ratio is comparable to that of the weak decay of ortho-positronium, $\mathrm{o-Ps} \to \gamma \nu \bar{\nu}$.

03.
arXiv (quant-ph) 2026-06-15

Certifying Macroscopic Quantum Mechanics via Hypothesis Testing with Finite Data

arXiv:2506.22092v2 Announce Type: replace Abstract: We address the challenge of certifying quantum behavior with single macroscopic massive particles, subject to decoherence and finite data. We propose a hypothesis testing framework that distinguishes between classical and quantum mechanics based on position measurements. While interference pattern visibility in single-particle quantum superposition experiments has been commonly used as a sufficient criterion to falsify classical mechanics, we show that, from a hypothesis testing perspective, it is neither necessary nor efficient. Focusing on recent proposals to prepare macroscopic superposition states of levitated nanoparticles, we show that the likelihood ratio test – which leverages differences across the entire probability distribution – provides an exponential reduction in measurements needed to reach a given confidence level. These results generalize to a broad class of quantum states, and offer a principled, efficient method to falsify classical mechanics in interference experiments, relaxing the experimental constraints faced by current efforts to test quantum mechanics at the macroscopic scale.

04.
arXiv (CS.CV) 2026-06-25

PolicyTrim: Boosting Intrinsic Policy Efficiency of Vision-Language-Action Models

Vision-Language-Action (VLA) models provide a unified paradigm for robotic manipulation, yet their real-world deployment is often bottlenecked by execution efficiency. While existing efforts predominantly focus on compute-centric efficiency to reduce per-step inference latency, the intrinsic policy efficiency of these models remains largely unexplored. Policy efficiency is fundamentally affected by two factors, namely the effective executable length of predicted action chunks and the total physical steps required to complete a task. These two factors jointly determine the total number of forward inference calls during execution. We observe that current VLA policies struggle with planning unreliability and action redundancy, suffering from severe prediction degradation at the tail of action chunks and tending to generate unnecessarily redundant physical steps. To address this, we propose PolicyTrim, a reinforcement learning-based post-training framework that extends the reliable action chunk length and reduces redundant physical steps. For reliable chunk extension, we employ a dynamic exploration strategy that explicitly rewards the successful completion of longer executable lengths, progressively pushing the trustworthy prediction horizon to its empirical limit. For step efficiency, we design a redundancy-aware reward that directly favors successful task completions with fewer steps while penalizing unreproducible shortcuts, effectively eliminating redundant physical actions. Extensive experiments across three benchmarks and three VLA models demonstrate that PolicyTrim improves action chunk utilization by 3$\times$ and reduces physical execution steps by 51.4\%. Ultimately, our framework delivers up to a 5.83$\times$ end-to-end deployment speedup without compromising task success rates.

05.
arXiv (math.PR) 2026-06-17

A note on the $\mathcal{W}_2$-convergence rate of the empirical measure of an ergodic $\mathbb{R}^d$-valued diffusion

arXiv:2502.07704v2 Announce Type: replace Abstract: In this note, we consider a Stochastic Differential Equation under a strong confluence and Lipschitz continuity assumption of the coefficients. For the unique stationary solution, we study the rate of convergence of its empirical measure toward the invariant probability measure. We provide rate for the Wasserstein distance in the mean quadratic and almost sure sense.

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

CineCap: Structured Reasoning with Spatio-Temporal Anchors for Cinematographic Video Captioning

arXiv:2606.24636v1 Announce Type: new Abstract: Cinematographic captioning aims to describe how a video is filmed using professional film-language concepts such as camera movement, shot size, depth of field, composition, and shooting angle. This capability is important for fine-grained video understanding and controllable movie-quality video generation, yet remains underexplored in existing multimodal large language models. Unlike question-answering-based evaluation of cinematic understanding, cinematographic captioning requires a unified open-form description over multiple cinematographic dimensions. This task is challenging for two main reasons: the model must infer professional cinematographic concepts from subtle visual evidence, and it must generate captions that are both comprehensive and accurate. Accordingly, we propose CineCap, a framework that combines structured reasoning with spatio-temporal anchors and reinforcement learning with comprehensiveness, accuracy, and gated coverage rewards. The former grounds professional cinematographic descriptions in explicit visual evidence and organizes them into compact atomic reasoning for supervised fine-tuning, while the latter improves the balance between descriptive completeness and factual correctness. In addition, we construct CineCap Bench, a benchmark of 472 manually annotated video-caption pairs for systematic evaluation. Extensive experiments show that CineCap consistently outperforms strong proprietary and open-source baselines, establishing a new state of the art for cinematographic captioning. The code, model checkpoint, and benchmark are publicly available in https://github.com/Hectormxy/CineCap.git.

07.
arXiv (CS.AI) 2026-06-24

Invariant Graph Representations for Continuous-Time Dynamic Graphs Under Distribution Shifts

arXiv:2405.19062v2 Announce Type: replace-cross Abstract: Continuous-Time Dynamic Graphs (CTDGs) enable fine-grained modeling of evolving relational systems. However, most existing CTDG representation learning methods are tailored to in-distribution settings and exhibit limited robustness under out-of-distribution (OOD) shifts. Although recent causal approaches learn invariant representations via interventions, they are primarily designed for static or discrete-time graphs and become computationally prohibitive for CTDGs due to the combinatorial explosion of structural and temporal variations. To address these challenges, we propose CIR, a framework grounded in a novel structural causal model termed the ICCM. To avoid exhaustive interventions, we leverage the Normalized Weighted Geometric Mean (NWGM) to efficiently approximate interventional predictions. We further instantiate ICCM within a practical deep learning architecture that jointly captures invariant structural and temporal patterns through dedicated subgraph extractors, and maintains an environment memory bank to model distributional shifts across evolving contexts. Extensive experiments demonstrate that CIR consistently outperforms existing methods under diverse OOD scenarios.

08.
arXiv (CS.LG) 2026-06-24

Stochastic Expectation Maximization for Robust State-Space Radio Interferometric Imaging

arXiv:2606.23944v1 Announce Type: cross Abstract: State–space models provide a flexible framework for analyzing dynamical systems, yet they often rely on Gaussian assumptions that fail to capture heavy-tailed or outlier-prone measurement noise. We propose a robust estimation scheme for linear state–space models subject to compound-Gaussian noise, as encountered for instance in radio interferometry affected by radio-frequency interference (RFI). The method relies on a Stochastic Approximation Expectation–Maximization (SAEM) algorithm in which the standard E-step is replaced by Monte Carlo sampling of the latent states and noise texture through closed-form Gibbs updates, enabling tractable inference despite the heavy-tailed likelihood. Numerical experiments show that the proposed method significantly improves reconstruction fidelity and robustness to RFI, outperforming a Gaussian EM algorithm and even an oracle RTS smoother. These results highlight the benefits of heavy-tailed state–space modeling and SAEM-based inference in interference-dominated imaging scenarios.

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

Pulling The REINS: Training-Free Safety Alignment of Video Diffusion Models via Representation Steering

Open-weight video diffusion models can generate photorealistic unsafe content, from violence to misinformation, yet existing defenses either require expensive safety fine-tuning that degrades general capability, or apply external filters that are trivially bypassed by adversarial prompts. We present REINS (REpresentation-space INference-time Safety steering), a training-free method that aligns video diffusion models at inference time by steering their internal representations toward safe generation. Our key finding is that safety-relevant structure is linearly encoded in the hidden-state activations of video diffusion transformers, and a single direction, discovered via Supervised PCA on binary safety labels, suffices to separate safe from unsafe generation trajectories. At inference, adding this direction to hidden states at an intermediate transformer layer redirects generation from harmful content to semantically related safe alternatives, with no weight updates, no concept enumeration, and negligible computational overhead. Through mechanistic analysis, we reveal that while safety information accumulates monotonically with transformer depth, steering effectiveness peaks at intermediate layers (~50% depth), exposing a fundamental tradeoff between information availability and downstream propagation capacity. We evaluate REINS across 9 video diffusion models, multiple parameter scales (1.3B-5B), and both text-to-video and image-to-video generation, to our knowledge, the broadest safety evaluation suite in the video generation literature.

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

Multi-Field Hybrid Retrieval-Augmented Generation for Maritime Accident Root Cause Analysis

arXiv:2606.13249v1 Announce Type: new Abstract: Maritime accident adjudication reports contain critical tribunal findings for root cause analysis (RCA), yet retrieving relevant precedents and drafting consistent reports from decades of records remains labor-intensive. This paper proposes a multi-field hybrid retrieval-augmented generation (RAG) framework for automated maritime RCA, utilizing a comprehensive dataset of 13,329 Korea Maritime Safety Tribunal (KMST) reports (1971-2025). We transform raw adjudications into a structured knowledge base of "incident cards", indexing three distinct fields-Summary, Causes, and Disposition-alongside a hierarchical L1/L2 cause taxonomy. Our retrieval strategy employs a field-aware hybrid approach, fusing sparse and dense rankings via Reciprocal Rank Fusion (RRF). Given the lack of large-scale expert relevance labels, we evaluate retrieval performance using ceiling-normalized recall and nDCG based on a metadata-derived proxy relevance score. Experimental results demonstrate that our proposed retrieval significantly outperforms baseline methods, improving NormRecall@100 from 0.18 to 0.55. Furthermore, grounding the generator on the retrieved precedents enhances RCA generation quality over an LLM-only baseline, increasing the LLM-as-a-judge score from 3.34 to 3.72. These findings suggest that field-aware RAG can substantially streamline maritime safety investigation workflows by enabling faster precedent search and more consistent, evidence-based RCA drafting.

11.
arXiv (CS.CV) 2026-06-16

Faithful Action-unit Causal Reasoning for Counterfactually Faithful Emotion Explanations

Multimodal models can name the action units (AUs) behind a facial emotion, but their AU->emotion rationales are typically plausible rather than faithful: nothing forces the AUs a model invokes to be the AUs that actually drive its prediction. We cast AU->emotion reasoning as a counterfactual-consistency problem between the rationale, the label, and a structural AU->emotion causal graph G, and propose FACR, which grounds the reasoner in an independently induced, polarity-aware G and trains a counterfactual-faithfulness objective: a do-intervention on an AU that G marks causal for a class must move the prediction, while one it marks irrelevant must leave it unchanged. Faithfulness is thereby both trainable and measurable through a matching interventional metric, which we evaluate against a known causal structure, the PSPI pain-AU composition, as no existing affective-reasoning benchmark allows. We are explicit that this metric tests fidelity to the supplied structure rather than its rediscovery: it asks whether the trained reasoner invokes the AUs the structure marks causal, on held-out subjects and a second dataset. Under subject-independent evaluation on UNBC-PAIN, the objective raises the agreement between the invoked AUs and the PSPI composition from a no-objective baseline of 0.08 to 0.57, at a small detection cost; an unfaithfulness control attributes the gain to the objective. On a cross-dataset emotion transfer, the objective likewise raises fidelity to G on a seven-class task (0.50 to 0.84). Finally, we attach a language verbalizer and extend the audit to the generated text: biasing each action unit's emission by its latent activation makes the rationale faithful by construction, so that ablating an AU removes it from the explanation, a property that transfers to a second language-model backbone, whereas a freely generated rationale is unfaithful.

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

Beyond Algorithms: Conceptual Innovation in Medical Imaging AI

arXiv:2606.19270v1 Announce Type: cross Abstract: Artificial intelligence has driven rapid progress in medical imaging research, producing increasingly sophisticated algorithms and steady improvements on benchmark tasks. However, this algorithm-centric trajectory has also revealed a growing imbalance: while computational methods advance rapidly, the conceptual foundations that define imaging tasks, evaluation metrics, and clinical meaning sometimes remain underexamined. In this Perspective, we distinguish algorithmic innovation, which focuses on improving computational implementations and performance within a fixed problem definition, from conceptual innovation, which reframes what problems are posed, how success is measured, and why an approach is clinically relevant. We argue that prevailing incentive structures, training pathways, and publication norms disproportionately reward algorithmic novelty, particularly for early-career researchers, while at times undervaluing conceptual contributions that are essential for scientific maturation and clinical translation. Through representative examples from medical imaging AI, we show how insufficient conceptual grounding can lead to misaligned objectives, fragile generalization, and limited real-world impact. We conclude with actionable recommendations for researchers, mentors, reviewers, and journals to better recognize, support, and integrate conceptual innovation alongside algorithmic advances.

13.
arXiv (CS.CV) 2026-06-24

BenchX: Benchmarking AI Models for Cancer Detection and Localization with Demographic and Protocol Biases

Artificial intelligence (AI) has achieved remarkable success in medical imaging, but it is widely recognized that these models often perform inconsistently across real-world clinical settings. Such inconsistencies occur when patient demographics and imaging protocols vary, for example, in detecting small tumors, analyzing scans from different contrast phases, or evaluating patients of different ages or sexes. To quantify these inconsistencies, we develop a large-scale, open benchmark of 85,355 CT scans that systematically evaluates 12 tumor-detection AI models across tumor size, location, patient subgroup, and imaging protocol. We leverage large language models (LLMs) to extract and organize subgroup information from clinical data, which makes the analysis both scalable and reproducible. Our benchmark reveals that current state-of-the-art AI models, optimized for average accuracy, perform poorly in rare or underrepresented subgroups, such as young, female African Americans. However, collecting sufficient annotated data for these rare cases is often impractical. The benchmark provides a foundation for building more reliable and robust AI models for tumor detection and highlighting the need for rigorous, subgroup-level evaluation in medical imaging and computer vision. Datasets, code

14.
arXiv (quant-ph) 2026-06-16

A New Definition of Quantum Superposition

arXiv:2606.15607v1 Announce Type: new Abstract: The usual description of the superposition of two (pure quantum) states is ambiguous, since the binary operation of summation in a Hilbert space does not pass down to the quotient projective space. Even though Dirac noted this as early as 1930, it is often asserted that the superposition is a binary operation acting on two states with a value that is a unique state. The goal for this note is to motivate a rigorous, geometrical definition of the superposition of states in the setting of complex projective space, which has been argued elsewhere to be the natural geometric phase space for quantum theory. The upshot is that the new definition of the superposition of two pure states, viewed as two distinct points in the projective space, is the unique (complex) line on which those two points lie. Finally, a comparison is given between superposition and expansion in an orthonormal basis.

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

FreeSonic: Training-Free Temporal-Aware Decoupled Attention for Precise Audio Editing

arXiv:2606.15186v1 Announce Type: cross Abstract: Text-to-audio (TTA) generation has made significant strides, yet achieving precise and consistent audio editing remains a major challenge. However, existing methods struggle to balance temporal consistency with background preservation. In this paper, we propose FreeSonic, a training-free framework leveraging the state-of-the-art Rectified Flow-based TangoFlux model. FreeSonic utilizes an optimized inversion-reverse process and joint text-audio attention maps for precise target segment extraction. For content editing, a novel scheduled attention decoupling confines modifications to target regions while preserving original acoustic context. Furthermore, task-oriented noise injection enhances versatility for tasks such as audio removal and non-rigid replacement. Extensive experimental results demonstrate that FreeSonic achieves a superior balance by providing a high-fidelity and efficient solution for precise and consistent audio editing. Project and demos: https://free-sonic.github.io/

16.
arXiv (CS.CV) 2026-06-17

StereoFactory: A Unified Merging Framework for Robust Stereo Matching

Stereo matching has advanced through foundation models trained on large-scale datasets, yet this paradigm suffers from a scalability bottleneck: incorporating new data requires costly joint retraining. Model merging offers a scalable post-hoc alternative by integrating knowledge from specialized models after source checkpoints are available. However, existing merging methods typically retain all available models or rely on greedy inclusion, which can preserve harmful task-vector interference. We propose StereoFactory, a coarse-to-fine evolutionary framework for adaptive model merging. Stage~1 employs a genetic algorithm to search the combinatorial space of model subsets, determining which models should participate. Stage~2 addresses module-level knowledge specialization (different functional modules exhibit distinct preferences for knowledge sources) through CMA-ES optimization of architecture-adaptive routing over the selected task vectors, with optional module-level scaling. Experiments across two architectures and four benchmarks demonstrate that StereoFactory consistently achieves the best four-benchmark average under the same checkpoint pool, reducing the average error from 3.80 to 3.30 on NMRF and from 2.88 to 2.19 on FoundationStereo relative to the strongest controlled baseline. The post-hoc search requires only 2.7–3.7\% of the corresponding joint-retraining wall-clock time. Analysis reveals that knowledge contributions are inherently module-specific, and selected subsets can transfer across architectures with minimal degradation. Code will be publicly released upon acceptance at: https://github.com/XiandaGuo/StereoFactory.

17.
arXiv (CS.AI) 2026-06-16

The algebra of Krom logic programs

arXiv:2606.15719v1 Announce Type: cross Abstract: This paper investigates the algebraic structure of Krom logic programs, consisting only of facts and rules with at most one body atom. We show that sequential composition endows the class of Krom programs with a natural monoid structure and that this structure admits rich algebraic extensions to Krom seminearrings, Krom quemirings, Krom-Conway seminearrings, and Krom-Conway omegaseminearrings. Furthermore, we establish explicit generating sets and canonical decompositions, study the associated ${}^\omega$-operator, characterize the Kleene star in graph-theoretic terms, and relate finite Krom monoids to transformation monoids and finite-state automata. These results provide new connections between logic programming, algebraic automata theory, and algebraic graph theory.

18.
medRxiv (Medicine) 2026-06-18

Cost analysis of overseas versus domestic vaccination of US-bound refugees

Context: To ensure healthy resettlement and protect US health security, the Vaccination Program for US-bound Refugees (VPR) offers some recommended vaccines to refugees overseas before resettlement to the United States. The selected vaccines and number of doses vary by country of departure. VPR was found to be cost-saving in 2018 but had since expanded to more sites. Objective: Assess VPR's current costs and impact on post-arrival domestic vaccination needs and costs. Setting and Participants: A model-based analysis of the Federal government costs for VPR and post-arrival (US) vaccination of resettled refugees separated across five regions: Africa, Asia, the Middle East and North Africa/Republic of Turkiye and Middle East, Europe, and the Americas using fiscal year 2024 data. Design: We quantified and compared full vaccination costs for refugees under two scenarios: (1) 'No VPR' and (2) 'VPR'. Refugees would receive no vaccines overseas and be fully vaccinated after US arrival under 'No VPR'. Under 'VPR', refugees receive one or two doses of selected vaccines overseas before completing vaccination schedules after arrival. Main Outcomes: Costs were reported in 2023 US dollars for 'VPR' and 'No VPR' scenarios and further subdivided by grouping countries/sites depending on whether the International Organization for Migration (IOM) provides vaccination services for refugees (IOM sites) versus non-IOM providers (non-IOM sites). Results: 'VPR' resulted in average net cost savings of $147 per person or $14.7 million per 100,000-refugee cohort compared to providing all vaccines after US arrival ('No VPR'). 'VPR' was cost-saving across most regions, except for IOM sites in Europe, where a net cost of $44 per person was observed. Net cost savings per person were highest for IOM sites in Africa ($333). Conclusions: VPR remains a cost-saving strategy, while protecting US-bound refugees' health and US health security by preventing disease outbreaks during resettlement.

19.
arXiv (CS.CV) 2026-06-25

SSMNBench: Diagnosing Image-based Cross-View Human-Object Understanding via Single-View Sufficiency and Multi-View Necessity

Multimodal Large Language Models (MLLMs) have shown remarkable progress in single-image perception, yet their ability to reason about complex cross-view human-centric scenes remains largely unverified. Current multi-view benchmarks evaluate models using a fixed "bag of frames" and thus conflate a model's robustness to visual distraction with its genuine ability to fuse fragmented cross-view evidence. To address this issue, we introduce SSMNBench, a diagnostic benchmark comprising 3,300 curated QA pairs for cross-view human and human-object understanding. SSMNBench uniquely categorizes tasks into Single-View Sufficiency (SVS) and Multi-View Necessity (MVN). By systematically perturbing view availability across 17 state-of-the-art MLLMs, critical limitations are revealed: models suffer from severe "distraction degradation" when presented with redundant views (SVS), and fail to integrate fragmented geometric evidence across cameras (MVN). Our evaluations demonstrate that modern MLLMs rely on multiple single-image semantic averaging and view preference rather than genuine cross-view synthesis. By exposing these fundamental vulnerabilities, SSMNBench provides a rigorous diagnostic framework to drive the advancement of future cross-view-aware multimodal architectures. The code is available at: $ \href{https://github.com/gtc-gh/SSMNBench}{SSMNBench} $

20.
arXiv (CS.AI) 2026-06-19

Global Ease of Living Index: a machine learning framework for longitudinal analysis of major economies

arXiv:2502.06866v3 Announce Type: replace-cross Abstract: The drastic changes in the global economy, geopolitical conditions, and disruptions such as the COVID-19 pandemic have impacted the cost of living and quality of life. It is essential to comprehend the long-term implications of the cost of living and quality of life in major economies. A transparent and comprehensive living index must include multiple dimensions of living conditions. In this study, we present an approach to quantifying the quality of life through the Global Ease of Living Index that combines various socio-economic and infrastructural factors into a single composite score. Our index utilises economic indicators that define living standards, which could help in targeted interventions to improve specific areas. We present a machine learning framework to address missing data for certain economic indicators in specific countries. We then curate and update the data and use a dimensionality reduction approach (Principal Component Analysis and Factor Analysis) to create the Ease of Living Index for major economies since 1970. Our work significantly adds to the literature by offering a practical tool for policymakers to identify areas needing improvement, such as healthcare systems, employment opportunities, and public safety. Our approach with open data and code can be easily reproduced and applied to various contexts, providing transparency and accessibility for ongoing research and policy development in quality-of-life assessment.

21.
arXiv (CS.AI) 2026-06-16

HOLO-MPPI: Multi-Scenario Motion Planning via Hierarchical Policy Optimization

arXiv:2606.16480v1 Announce Type: cross Abstract: Robots deployed in the real world must plan motions across diverse scenarios without per-scenario retuning. End-to-end reinforcement learning (RL) can generalize across scenarios but often becomes brittle under distribution shift, reward misspecification, and stochastic interactions. Model predictive path integral (MPPI) control enables strong real-time refinement without gradients, but its performance depends on a well-shaped sampling prior, while manually designing the priors does not scale to multi-scenario deployment. We present HOLO-MPPI (High-level Offline, Low-level Online MPPI), a multi-scenario motion planning framework that combines high-level policy learning with low-level stochastic optimal control. Offline, we learn a high-level policy that proposes scenario-robust plans in an abstract action space, with a learned world model for online rollout. Online, the policy serves as a data-driven prior generator that parameterizes MPPI's sampling distribution conditioned on the current observation and goal. MPPI then optimizes low-level control sequences around this prior in real time to adapt to local disturbances. We instantiate HOLO-MPPI in autonomous driving by designing an effective high-level action space and tailored model architectures. Our evaluation across diverse driving scenarios shows that HOLO-MPPI improves upon MPPI and end-to-end RL baselines while maintaining real-time control.

22.
bioRxiv (Bioinfo) 2026-06-11

Machine Learning-Guided Discovery of Bacterial-Selective Membrane-Active Compounds Reveals Mechanistic Bias in Antibiotic Training Datasets

The rise of antibiotic resistance necessitates the discovery of antibacterial compounds with novel mechanisms of action (MoAs). Recent machine learning approaches have shown promise in antibacterial compound discovery, but often identify derivatives of known antibiotic classes rather than mechanistically novel compounds. Previous approaches applied Tanimoto similarity filters at the end of screening pipelines, but this method has substantial drawbacks: Tanimoto similarity can be misleading in chemical space, and post-hoc filtering does not influence what activity models learn to prioritize. Here, we present a machine learning pipeline that addresses chemical novelty upfront by employing an XGBoost-based MoA classifier to explicitly prioritize compounds predicted to have mechanisms distinct from known antibiotic classes, combined with graph neural networks for antibacterial activity and toxicity prediction. Applied to the Zinc20 database, our approach successfully identified non-toxic antibacterial compounds structurally distinct from known antibiotics. Notably, the majority of these hits exhibited membrane-targeting activity with selectivity for bacterial cells over mammalian cells, suggesting potential for next-generation membrane-active antibiotics. However, we did not identify compounds with novel protein targets. Systematic analysis revealed that this limitation stems from mechanistic bias in training data rather than model architecture. Specifically, our activity model learned to preferentially score compounds similar to specific groups in the training data, thus overrepresenting certain MoA classes including membrane-active compounds. Even substantial model architecture and training data enhancements did not overcome this constraint. Our findings demonstrate that the primary bottleneck for discovering mechanistically novel antibiotics is the scarcity of diverse, mechanistically-annotated training data. This work provides both a methodological framework for mechanism-aware screening and critical insights into data requirements for genuinely novel antibiotic discovery.

23.
arXiv (CS.CL) 2026-06-19

Efficiently Representing Algorithms With Chain-of-Thought Transformers

The increasing popularity of reasoning models – language models that output a series of reasoning or thought tokens before producing an answer – is justified, in part, by theoretical results showing that chain-of-thought (CoT) transformers can simulate Turing machines, and thus perform arbitrary computation. However, the Turing machine, while suitable for complexity-theoretic analysis, is not convenient, intuitive, or efficient for discussing algorithms. Algorithms are typically designed and analyzed at a higher level of abstraction, captured by the Word RAM model with random-access memory and unit-cost operations on $\bigO(\log n)$-bit words. As a result, Word RAM algorithms can be substantially more efficient than their Turing machine counterparts, raising the question: Can CoT transformers efficiently simulate Word RAM algorithms? For instance, can they sort $n$ items in $\bigO(n \log n)$ steps or run Dijkstra's algorithm in $\bigO(E + V \log V)$ steps? We answer affirmatively, up to poly-logarithmic overhead. We first establish this for finite-precision transformers with poly-logarithmic width and rightmost unique hard attention, then strengthen the result to two more practical settings with finite width and log-precision: continuous CoT, where reasoning takes the form of vectors rather than tokens, and a hybrid architecture in which transformer layers sit atop a recurrent (linear RNN) layer. In all three cases, we find that CoT can efficiently simulate any Word RAM algorithm with only a poly-logarithmic overhead in $n$. This overhead reduces to log-square when the Word RAM has a ``flat'' instruction set, and only logarithmic for multiplication-free flat instructions – in stark contrast to known CoT simulations of Turing machines, which require quadratic overhead over Word RAM.

24.
arXiv (CS.LG) 2026-06-15

On the Geometry and Optimization of Polynomial Convolutional Networks

arXiv:2410.00722v3 Announce Type: replace Abstract: We study convolutional neural networks with monomial activation functions. Specifically, we prove that their parameterization map is regular and is an isomorphism almost everywhere, up to rescaling the filters. By leveraging on tools from algebraic geometry, we explore the geometric properties of the image in function space of this map - typically referred to as neuromanifold. In particular, we compute the dimension and the degree of the neuromanifold, which measure the expressivity of the model, and describe its singularities. Moreover, for a generic large dataset, we derive an explicit formula that quantifies the number of critical points arising in the optimization of a regression loss.

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

Closing the Approximation Gap in Simulation-free Latent SDEs

arXiv:2606.16138v1 Announce Type: cross Abstract: Recovering dynamical systems from noisy observations is a recurring challenge across scientific domains, including neuroscience and physics. Latent stochastic differential equations (SDEs) address this by modeling the system as an unobserved state that evolves according to a learnable SDE and generates the observations. Variational inference (VI) provides a tractable objective for fitting latent SDEs. Traditional VI algorithms evaluate this objective by numerical simulation over a time discretization, trading fidelity for computational cost. A recent class of algorithms, simulation-free VI, sidesteps this tradeoff by parameterizing the posterior through its instantaneous marginals rather than its drift. In this work, we show that the efficiency of existing simulation-free VI algorithms comes at a price: their parameterizations restrict the approximate posterior to a subset of the SDEs available to simulation-based methods, degrading posterior inference and parameter learning. We propose Helmholtz-SDE, a simulation-free VI algorithm that closes this gap by optimizing over path laws compatible with a prescribed collection of marginals. Helmholtz-SDE recovers dynamics more faithfully than prior simulation-free methods, with the largest gains under high posterior uncertainty. It further matches the performance of simulation-based VI at a fraction of the runtime.