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01.
arXiv (CS.AI) 2026-06-11

Time-Series Foundation Model Embeddings for Remaining Useful Life Estimation

arXiv:2606.11990v1 Announce Type: cross Abstract: Remaining Useful Life (RUL) prediction is essential for industrial predictive maintenance, yet many learning-based approaches rely on extensive feature engineering or large labeled datasets to train task-specific sequence models. In this work, we introduce a lightweight learning approach, in which we leverage a frozen pretrained time-series foundation model (TSFM) and combine it with a small regression head for RUL estimation from multivariate sensor streams. More specifically, we use Chronos-2 as a frozen backbone to extract context window features and train a lightweight regression neural network for RUL prediction. Experiments on real-world industrial sensor data from two device types show that Chronos-2 features consistently improve over recurrent, convolutional, Transformer-based, and gradient-boosting baselines under the same preprocessing and evaluation protocol. We further analyze the impact of context length and find that performance improves significantly with longer histories, indicating that TSFM representation offer a practical and data-efficient alternative for RUL estimation in industrial settings.

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

Localizing Credit at the Divergence: Path-Conditioned Self-Distillation for LLM Reasoning

arXiv:2606.15576v1 Announce Type: cross Abstract: Reinforcement learning from verifiable rewards assigns a single scalar to each rollout, leaving token-level credit assignment underspecified in long reasoning traces. On-policy self-distillation addresses this by letting the same model act as a teacher conditioned on privileged information, producing a dense per-token signal. But the common choice of a ground-truth answer is only an endpoint cue: on terse-answer tasks, the teacher falls silent at the intermediate positions where path-level guidance matters most. We propose Hindsight Self-Distillation (HSD), which conditions the teacher on a successful peer rollout drawn from the current training group. Such a peer is an exact sample from the success-conditioned policy, requiring no additional sampled rollouts. By providing a full successful continuation rather than only the final answer, the resulting credit signal concentrates at the divergence position between a failed rollout and a successful peer. Across Qwen3-8B and Qwen3-32B on math and code benchmarks, HSD obtains the best result against GRPO variants and on-policy distillation baselines, with the largest gains on terse-answer tasks such as AIME.

03.
medRxiv (Medicine) 2026-06-11

The impact of pre-stroke statin use on baseline corrected infarct volume and collateral perfusion

Stroke is a leading cause of disability and mortality worldwide, with ischaemic stroke the most prevalent type. Statins, used for cholesterol management, have demonstrated benefits in reducing stroke risk and improving outcomes in preclinical studies. However, the impact of pre-stroke statin use on stroke outcomes remain inconsistent. In this study, we aim to evaluate whether pre-stroke statin use is associated with greater volume of salvaged tissue and improved cerebral collateral perfusion. A retrospective analysis was conducted using data from 281 patients presenting with acute ischemic stroke to the John Hunter Hospital between May 2015 and May 2020. Patients were grouped based on pre-stroke statin use, and clinical variables, including infarct volume and collateral perfusion, were assessed. The primary outcome was salvage volume derived from baseline perfusion lesion volume minus infarct volume at follow-up. Collateral perfusion was measured by the hypoperfusion volume defined by delay time (DT)>6 seconds divided by the hypoperfusion volume defined by DT >2 seconds. Patients on statins at admission were significantly older and had more comorbidities. No significant association was found between pre-stroke statin use and salvage volume or collateral perfusion after adjusting for covariates. Larger initial infarct core was a significant predictor of salvage volume due to larger salvageable tissue volume at baseline. These findings indicate that pre-morbid statin use is not associated with larger salvage volume or improved cerebral collateral perfusion.

04.
arXiv (CS.LG) 2026-06-18

Graph Instance Landscapes: When Structural Similarity Does (Not) Reflect Shortest-Path Performance

arXiv:2606.18267v1 Announce Type: cross Abstract: Benchmarking shortest-path algorithms is commonly based on aggregate performance over heterogeneous graph sets, which limits insight into how different search paradigms react to instance structure. We adopt an instance-landscape view of graph benchmarking by embedding graphs into a low-cost structural feature space and clustering them into regions of similar structure. Three benchmark suites are studied: weighted Erdős–Rényi graphs, random geometric (wireless) graphs, and real-world road networks. We evaluate four representative shortest-path solvers spanning uninformed exact search (Dijkstra), bidirectional exact search (bidirectional Dijkstra), heuristic-guided exact search (A$^{*}$), and deque-based strategies (DEQ). Clustering robustness is analyzed under multiple feature-selection schemes, and runtime distributions are compared across landscape regions using non-parametric tests. While generator parameters induce stable structural regions, we find that feature-space similarity does not necessarily imply performance similarity: significant runtime shifts are frequently observed even within the same landscape region. A merged-suite analysis further shows that different benchmark families occupy largely disjoint regions. These results highlight both the potential and the limits of structural landscapes for the structure-aware benchmarking of shortest-path algorithms.

05.
arXiv (quant-ph) 2026-06-19

Robust Generation of Topological Biphoton Mode via Adiabatic Passage

arXiv:2606.19786v1 Announce Type: new Abstract: Topological waveguide arrays support robust mode propagation in the presence of fabrication imperfections, providing a significant advantage for on-chip quantum information processing. However, this robustness does not fully extend to nonlinear biphoton generation. Structural disorder can enhance the excitation of non-topological biphoton modes during nonlinear interactions, which degrades the quantum properties of the generated state. To overcome this limitation, we propose an adiabatic passage that connects an isolated site to a topological defect array. By initiating the nonlinear process in a strongly isolated regime, nonlinear coupling to unwanted modes is effectively suppressed, thereby preserving the Schmidt number of the generated state. The subsequent adiabatic connection facilitates the high fidelity transfer of the generated biphoton into the topological biphoton mode. Our numerical simulations demonstrate that, unlike conventional topological structures, the adiabatic scheme maintains both high biphoton fidelity and a unit Schmidt number in the presence of waveguide gap disorder. Furthermore, we show that this robustness extends to path entangled NOON states, achieving a near-unity quantum interference visibility. Our approach provides a practical design strategy for disorder-tolerant integrated quantum photonic devices.

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

The Latent Bridge: A Continuous Slow-Fast Channel for Real-Time Game Agents

arXiv:2606.24470v1 Announce Type: new Abstract: A real-time agent for general computer use - with games as the most demanding case - must act within tens of milliseconds while still planning over seconds. These two regimes sit at opposite ends of the latency-quality tradeoff. A reasoning VLM (Qwen3-VL-8B-Thinking) deliberates effectively but requires ~1.5 s per response - far too slow for a 15 Hz control loop. In contrast, a reactive VLM (MiniCPM-o 4.5) acts in milliseconds but underperforms on planning-heavy tasks. We couple two frozen models of matched scale (9B reactive, 8B reasoning), leaving the communication channel as the sole trainable component. The standard coupling is a Text Bridge (T): the slow model writes a suffix the fast model reads. We introduce a learned continuous Latent Bridge (L) that projects the slow model's residuals into the fast model's input-embedding space in a LLaVA-style manner, avoiding any text round-trip; both are compared against Fast-Only (F). On 7 Atari games and a driving domain (MetaDrive), tuning the action decoder per channel on held-out seeds, the Latent Bridge matches or beats the Text Bridge in every domain: it significantly improves two games (MsPacman +57%, RoadRunner +28%) and is a safe drop-in elsewhere. Combining both channels interferes destructively (RoadRunner -96%), so only one should be used. The benefit is highly predictable: the bridge helps if and only if slow reasoning already beats fast reaction (T > F) - the Latent and Text gains over Fast-Only move together at r=0.93. MetaDrive is the controlled negative, where the Latent Bridge is demonstrably inert because the Text Bridge adds no value. We release replay recordings and reproducible pipelines.

07.
arXiv (CS.AI) 2026-06-18

R2BC: Multi-Agent Imitation Learning from Single-Agent Demonstrations

arXiv:2510.18085v2 Announce Type: replace-cross Abstract: Imitation Learning (IL) is a natural way for humans to teach robots, particularly when high-quality demonstrations are easy to obtain. While IL has been widely applied to single-robot settings, relatively few studies have addressed the extension of these methods to multi-agent systems, especially in settings where a single human must provide demonstrations to a team of collaborating robots. In this paper, we introduce and study Round-Robin Behavior Cloning (R2BC), a method that enables a single human operator to effectively train multi-robot systems through sequential, single-agent demonstrations. Our approach allows the human to teleoperate one agent at a time and incrementally teach multi-agent behavior to the entire system, without requiring demonstrations in the joint multi-agent action space. We show that R2BC methods match, and in some cases surpass, the performance of an oracle behavior cloning approach trained on privileged synchronized demonstrations across four multi-agent simulated tasks. Finally, we deploy R2BC on two physical robot tasks trained using real human demonstrations.

08.
arXiv (CS.CV) 2026-06-16

OmniOPSD: Rationale-Privileged On-Policy Self-Distillation for Affective Computing

Reinforcement learning for multimodal large language models (MLLMs) is often hindered by severe reward sparsity in complex reasoning tasks. This challenge is particularly pronounced in human-centered scenarios involving states, emotions, intentions, and behaviors, where heterogeneous multimodal signals and subjective human factors make high-quality chain-of-thought (CoT) annotations expensive and difficult to obtain. Although many multimodal datasets provide expert-annotated ground-truth labels, directly using these labels for supervised fine-tuning may encourage shortcut learning in multimodal perception and provides limited transparency for safety-critical human–AI interaction. To address these limitations, we propose OmniOPSD, a Rationale-Privileged On-Policy Self-Distillation framework that uses frontier-generated rationales as teacher-side privileged evidence rather than student imitation targets. OmniOPSD uses frontier-generated evidence-aware rationales only as training-time privileged evidence context for a local teacher. The student samples its own rollout from the original multimodal input, while the rationale-privileged teacher scores the same tokens and provides dense token-level supervision. Thus, the student learns on its own trajectory distribution without directly imitating frontier-model completions, and inference requires no labels, rationales, CoT annotations, or closed-source model access. Experiments on MER-UniBench show that OmniOPSD achieves state-of-the-art performance with an average score of $84.19$, and ablations further support the value of rationale-privileged teacher guidance.

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

Every Act Has Its Price: Compressed Moral Composition in Frontier LLMs

Existing LLM moral benchmarks usually ask which isolated moral act, value, or foundation a model prefers. This is useful but incomplete. Realistic judgments often require a model to combine several moral signals within the same option. We introduce **Moral Trolley Arena**, a two-stage blind ELO benchmark for measuring how LLMs compose moral evidence. The single-scene arena first calibrates individual moral acts from a 229-scenario corpus across five Moral Foundations Theory foundations; the composite arena then combines calibrated acts into two-act moral items over a controlled intensity grid and measures the resulting composite preferences. Across ten frontier models, composite judgments are largely predicted by component act strength, but the relation is consistently compressed rather than simply additive. Models also show non-additive intensity anchoring, bounded foundation-specific residuals after component control, and highly convergent composite preference surfaces across providers. These results suggest that moral audits should measure composition rules for moral evidence, not only rankings over isolated acts.

10.
arXiv (CS.LG) 2026-06-18

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

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

11.
arXiv (quant-ph) 2026-06-16

Generalized symmetries, invariant solutions and conservation laws in the Jaynes-Cummings model

arXiv:2606.15538v1 Announce Type: cross Abstract: In this work, we investigate the Jaynes–Cummings model (JCM) using Lie symmetry analysis and conservation-law theory. The dynamics is formulated as a system of partial differential equations by projecting the von Neumann equation onto the atomic degrees of freedom and representing the field mode through its characteristic function. We determine the admitted point and generalized symmetries and construct invariant solutions satisfying the physical conditions imposed by quantum mechanics. The conventional dressed-state dynamics is recovered while a second class of solutions with radial dependence expressed through Heun polynomials is obtained for coupled atom–field configurations. We also apply the generating functions methodology to derive local conservation laws of the JCM differential system. Besides recovering the conservation of the total number of excitations, we obtain additional conserved currents involving atomic populations, coherence, reduced-state purity, and moments of the field characteristic function. In particular, we derive a balance equation for a combination of atomic purity and coherence whose evolution is controlled by the atom–field coupling and is linked to atom–field correlation and entanglement dynamics. The symmetry structure further generates generalized symmetries and an infinite hierarchy of conservation laws.

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

Before You Think: System 0, AI-Mediated Cognition and Cognitive Colonization

arXiv:2606.13658v1 Announce Type: new Abstract: This paper examines three recent frameworks for understanding the cognitive and epistemic consequences of artificial intelligence: Tri-System Theory, Thinkframes, and System 0. It argues that while the first two capture important dimensions of AI's influence on individual reasoning and collective epistemic practices, System 0 occupies a theoretically distinctive position that neither can fully replicate. The paper introduces the concept of cognitive colonization, according to which AI systems can embed external interests within the architecture of the self in ways that are difficult for users to perceive. Because such systems are already widely deployed, understanding these invisible forms of influence is an urgent philosophical and practical task.

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

Hardware-Oriented Inference Complexity of Kolmogorov-Arnold Networks

arXiv:2604.03345v2 Announce Type: replace Abstract: Kolmogorov-Arnold Networks (KANs) have recently emerged as a powerful architecture for various machine learning applications. However, their unique structure raises significant concerns regarding their computational overhead. Existing studies primarily evaluate KAN complexity in terms of Floating-Point Operations (FLOPs) required for GPU-based training and inference. However, in many latency-sensitive and power-constrained deployment scenarios, such as neural network-driven non-linearity mitigation in optical communications or channel state estimation in wireless communications, training is performed offline and dedicated hardware accelerators are preferred over GPUs for inference. Recent hardware implementation studies report KAN complexity using platform-specific resource consumption metrics, such as Look-Up Tables, Flip-Flops, and Block RAMs. However, these metrics require a full hardware design and synthesis stage that limits their utility for early-stage architectural decisions and cross-platform comparisons. To address this, we derive generalized, platform-independent formulae for evaluating the hardware inference complexity of KANs in terms of Real Multiplications (RM), Bit Operations (BOP), and Number of Additions and Bit-Shifts (NABS). We extend our analysis across multiple KAN variants, including B-spline, Gaussian Radial Basis Function (GRBF), Chebyshev, and Fourier KANs. The proposed metrics can be computed directly from the network structure and enable a fair and straightforward inference complexity comparison between KAN and other neural network architectures.

14.
arXiv (CS.LG) 2026-06-24

A Private Approximation of the 2nd-Moment Matrix of Any Subsamplable Input

arXiv:2505.14251v2 Announce Type: replace Abstract: We study the problem of differentially private second moment estimation and present a new algorithm that achieve strong privacy-utility trade-offs even for worst-case inputs under subsamplability assumptions on the data. We call an input $(m,\alpha,\beta)$-subsamplable if a random subsample of size $m$ (or larger) preserves w.p $\geq 1-\beta$ the spectral structure of the original second moment matrix up to a multiplicative factor of $1\pm \alpha$. Building upon subsamplability, we give a recursive algorithmic framework similar to Kamath et al 2019, that abides zero-Concentrated Differential Privacy (zCDP) while preserving w.h.p. the accuracy of the second moment estimation upto an arbitrary factor of $(1\pm\gamma)$. We then show how to apply our algorithm to approximate the second moment matrix of a distribution $\mathcal{D}$, even when a noticeable fraction of the input are outliers.

15.
arXiv (CS.LG) 2026-06-17

Rethinking Dataset Distillation for Classification: Do Distilled Sets Outperform Coresets?

arXiv:2606.18209v1 Announce Type: new Abstract: Dataset distillation (DD) has emerged as a prominent approach in data centric machine learning, aiming to synthesize compact training sets for efficient training by compressing the information in large datasets into a small number of synthetic samples. However, DD methods are often evaluated under inconsistent evaluation protocols, ranging from standard ERM to single/multi-teacher supervision, making it difficult to isolate the effectiveness of distilled data from evaluation. Moreover, many prior methods claim that DD outperforms data pruning approaches such as coreset selection (CS), based on the assumption that restricting condensed datasets to subsets of real samples fundamentally limits their expressiveness. In this work, we critically evaluate DD methods through large-scale experiments using standardized datasets and evaluation protocols to assess their intrinsic effectiveness. We benchmark seven state-of-the-art (SOTA) DD methods on ImageNet-1K, ImageNet100, and ImageNette, using three widely adopted training protocols against three CS strategies. Our results show that while some DD methods fail to outperform even simple random subsets, the SOTA DD approaches are comparable to or worse than coresets on large-scale datasets and incur a substantially higher cost for construction. Beyond accuracy, we also evaluate the representativeness, diversity, and quality of condensed sets, and find that coresets consistently achieve better coverage of the original data distribution. These findings highlight the limited practical advantages of current DD methods and show that coresets remain competitive and are often a more computationally efficient alternative for data-centric learning.

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

Cluster-Aware Dual-Level Test Specification Generation for Large-Scale Automotive Software Requirements

arXiv:2606.17197v1 Announce Type: cross Abstract: Generating test specifications that satisfy Automotive SPICE SWE.6 requirements becomes increasingly challenging and time-consuming as projects scale to thousands of requirements. Because this manual process often consumes weeks of engineering effort, automation becomes a critical necessity. However, standard Large Language Model (LLM) approaches struggle at scale: processing requirements individually discards vital inter-requirement dependencies, while feeding entire corpora at once exceeds context-window limits, leading to incomplete integration coverage and redundant test cases. This paper presents a novel "Cluster-then-Summarize" pipeline that addresses these limitations through three-stages. Requirements are embedded using sentence transformers and grouped using UMAP dimensionality reduction followed by HDBSCAN density-based clustering. This grouping utilizes an automatic minimum cluster size selection driven by a quality criterion combining normalized Silhouette and Calinski-Harabasz scores. A multi-level map-reduce summarization algorithm then distills each cluster into concise, domain-conformant descriptions while preserving quantitative thresholds and safety integrity levels. The pipeline exploits the derived cluster topology to generate test specifications at two levels: individual requirement verification and cluster-level integration tests that verify cross-requirement feature behavior. A nearby-cluster context mechanism provides bounded cross-feature awareness during each LLM call, and Retrieval-Augmented Generation grounds all outputs in ISO 26262 and ASPICE standards. Evaluation on automotive requirement datasets of varying scale demonstrates that the cluster-aware approach improves integration test coverage and maintains summarization fidelity compared to baseline methods while scaling efficiently to thousands of requirements.

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

Learning a Maximum Entropy Model for Visual Textures using Diffusion

Visual textures – spatially homogeneous image regions containing repeated elements (e.g. a field of grass, the bark of a tree) – are ubiquitous in visual scenes and provide important cues for recognizing and analyzing materials and objects. A number of existing texture models extract essential statistics from a single texture image, and can then generate high-quality samples that are visually similar to the original by matching these statistics. However, their statistics are either hand-designed or based on a network pretrained for another purpose (e.g., object recognition). Here, we develop the first principled method for unsupervised learning of a set of statistics that are used to constrain a maximum entropy probability model. We leverage methods developed for generative diffusion models to derive training and sampling procedures, and compare these to the traditional method of sampling via matching the statistics. Despite the compactness of our trained model (512 statistics), it generates texture images whose quality is as good as or better than the current state-of-the-art model (~177k statistics). A more direct comparison of the two models, obtained by synthesizing images that are indistinguishable for one model but maximally different for the other, reveals their relative strengths and weaknesses. Finally, we show that unlike previous statistical texture models, a straight trajectory in the representation space of our model generates homogeneous texture samples that interpolate smoothly between the features of the two end points.

18.
arXiv (CS.CL) 2026-06-15

Implicit Reasoning for Large Language Model-based Generative Recommendation

Large Language Models (LLMs) are increasingly adopted as backbones for Generative Recommendation (GR), promising access to pretrained world knowledge. Yet reliably invoking this knowledge for GR remains poorly understood. A key obstacle is that LLM-based GR typically represents items with Semantic IDs (SIDs), disrupting LLMs' natural-language reasoning interface because these tokens are unseen by the LLM during pretraining. Existing approaches address this with expensive multi-stage pipelines that ground SIDs and elicit explicit rationales, but offer limited insight into when and why each stage is necessary. In this work, we systematically decompose explicit reasoning training pipelines for LLM-based GR, revealing three key limitations: weakened world-knowledge verbalization, misalignment between SID and natural-language token embedding spaces, and sensitivity to rationale quality, all of which hurt explicit reasoning performance. To circumvent these issues, we propose PauseRec, a lightweight implicit reasoning paradigm tailored for GR. PauseRec is exceptionally practical, avoiding costly reasoning trace acquisition and reasoning alignment training, leading to a multitude of benefits: (1) it outperforms standard explicit CoT methods by up to 6.22%, (2) it reduces training cost by up to 65% GPU hours, and (3) it speeds up inference by up to 71.3%. These results position PauseRec as a lightweight alternative to explicit rationale generation, enabling more effective and efficient LLM-based GR.

19.
arXiv (CS.CV) 2026-06-18

Benchmarking Large Vision-Language Models on Fine-Grained Image Tasks: From Evaluation to Diagnosis

Recent advancements in Large Vision-Language Models (LVLMs) have demonstrated remarkable multimodal perception and reasoning capabilities. While numerous benchmarks have evaluated LVLMs from holistic or task-specific perspectives, their capabilities on fine-grained image tasks-fundamental to computer vision-remain insufficiently understood. To address this gap, we introduce FG-BMK, a comprehensive fine-grained evaluation benchmark containing 1.01 million questions and 0.28 million images, covering diverse scenarios from common object-centric domains to specialized domains. FG-BMK jointly evaluates dialogue-level fine-grained semantic recognition and feature-level visual discriminability through human-oriented and machine-oriented paradigms, enabling diagnostic analysis of whether LVLM failures arise from insufficient visual representations, weak visual-to-semantic grounding, or limited fine-grained knowledge. Through extensive experiments on a diverse set of representative LVLMs/VLMs, we find that current LVLMs remain inadequate fine-grained recognizers, with failures arising from intertwined bottlenecks in visual representations, semantic grounding, modality alignment, and category-level knowledge. We further analyze training design factors for improving fine-grained capabilities and examine how visual and linguistic perturbations affect LVLM predictions. These findings provide diagnostic insights into the limitations of current LVLMs and offer guidance for future data construction and model design in developing more reliable LVLMs for fine-grained visual tasks. Our code is open-source and available at https://fg-bmk.github.io/.

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

Learning Hybrid Biophysical Neuron Models with Neural ODEs

arXiv:2606.16693v1 Announce Type: cross Abstract: Biophysical neuron models link measurements of neural activity to underlying cellular mechanisms. Yet, a central challenge is that the kinetics of many ion channels are poorly characterized, and practical simplifications – omitting channels or reducing morphological detail – introduce systematic gaps between model and biology. Bridging these gaps requires approaches that can flexibly discover unmodeled dynamics while preserving mechanistic interpretability. Here, we introduce a hybrid modeling framework that embeds neural ordinary differential equations into conductance-based biophysical models to capture unknown currents or mis-specified channel kinetics. By parameterizing the neural ODE in terms of voltage-dependent steady-state and time-constant functions, we recover interpretable gating dynamics directly from voltage recordings without assuming a functional form. We show that the hybrid model fits the gating kinetics of 2400 ion channel models and recovers unknown gating dynamics from single current-clamp recordings, generalizing to out-of-distribution stimulus regimes under realistic inputs and parameter misspecification. We also use our method to reduce a multicompartment model of a cortical neuron into a single-compartment hybrid model with a learned axial current, yielding up to an order of magnitude lower computational cost. Together, our results establish a plug-and-play framework for selectively replacing unknown components of conductance-based models with neural ODEs while preserving their mechanistic structure.

21.
Nature (Science) 2026-06-17

These ‘master’ proteins protect us from deadly mutations — and could inspire new drugs

作者:

Biology has clever ways to mask the effects of potentially harmful gene mutations. Scientists are investigating how this ‘buffering’ works — and how to exploit it. Biology has clever ways to mask the effects of potentially harmful gene mutations. Scientists are investigating how this ‘buffering’ works — and how to exploit it.

22.
bioRxiv (Bioinfo) 2026-06-12

The Geometry of Allostery: A Laplacian Minor Hierarchy for Many-Body Protein Communication

Quantifying how cooperative, many-body relationships drive allostery in protein networks remains a major challenge. To address this, we develop the Laplacian minor hierarchy, a mathematical framework that characterizes the geometric invariants of a protein network. Lower-order minors yield standard metrics including the partition function and effective distances, whereas higher-order minors define novel topological measures: cooperation indices, each bounded between zero and one, that characterize pathway correlations at increasing levels of complexity, the third-order minor determines whether allosteric pathways are correlated or uncorrelated, and the fourth-order minor quantifies how distinct pathways communicate through intermediary residues. We apply this framework to analyze the evolutionary adaptation of the PSD95pdz3 domain from Class I to Class II ligand specificity via mutations G330T and H372A. The cooperation index demonstrates a distinct evolutionary hierarchy: the G330T mutation establishes distributed pathway couplings that the H372A mutation subsequently exploits, whereas H372A alone produces minimal global changes. Furthermore, the fourth-order analysis identifies His317 as a critical intermediary node bridging the class-switching (330-372) and class-bridging (330-400) allosteric pathways. These results demonstrate that allosteric dependencies emerge only when mutations accumulate in specific combinations, with a hierarchical organization of pathways structured around position 330 and intermediary nodes His317 and Phe400. Rather than predicting allosteric mechanisms, this framework provides a mechanistic explanation for why and how allostery emerges during protein evolution.

23.
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.

24.
arXiv (CS.AI) 2026-06-17

Unlocking LLM Code Correction with Iterative Feedback Loops

arXiv:2606.17514v1 Announce Type: cross Abstract: Large Language Models have shown remarkable capabilities in code generation. However, most existing evaluations focus only on single-attempt accuracy and overlook the iterative refinement process that is central to real-world programming. This study presents a systematic investigation of LLMs' ability to rectify their own code through execution feedback. Using real-world programming problems across four models and two major programming languages, this study evaluates performance using iterative refinement framework where LLMs receive compiler error messages and testcase feedback after each attempt. This study introduces metrics to evaluate code failures, analyze rectification patterns, and compare the effectiveness of reasoning and non-reasoning models, offering actionable insights into both the understanding and practical application of feedback loops in LLM-driven code generation systems. Results show that reasoning models consistently improve over iterations, substantially outperforming non-reasoning models in leveraging feedback, while syntactic and runtime errors are far more tractable than logical or algorithmic failures.

25.
arXiv (CS.AI) 2026-06-24

JEDEL: Zero-Shot DNA-Encoded Library Design for Early-Stage Drug Discovery

arXiv:2606.23745v1 Announce Type: cross Abstract: We present JEDEL, a framework for generating synthesis-ready DNA-encoded libraries (DELs) directly from three-dimensional pharmacophore representations of active ligands. JEDEL is the first model to map pharmacophore interaction patterns to actionable, scalable synthesis instructions, enabling the design of targeted libraries comprising potentially millions of molecules. Unlike existing generative approaches that produce virtual compounds requiring downstream synthesis planning, JEDEL operates within the space of purchasable building blocks and validated reactions, ensuring that every output is experimentally realizable by construction. JEDEL learns a predictive alignment between pharmacophore geometry and molecular structure and decodes this into combinatorial synthesis routes at scale. Across 18 protein targets, it generates focused libraries that outperform random and diversity-based baselines in predicted binding affinity, pharmacophore recovery, and sample efficiency, without target-specific retraining. JEDEL enables a shift from virtual molecule generation to experimentally deployable library design.