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

Hierarchical Probabilistic Conformal Prediction for Distributed Energy Resources Adoption

arXiv:2411.12193v4 Announce Type: replace-cross Abstract: The rapid growth of distributed energy resources (DERs) presents both opportunities and operational challenges for electric grid management. Accurately predicting DER adoption is critical for proactive infrastructure planning, but the inherent uncertainty and spatial disparity of DER growth complicate traditional forecasting approaches. Moreover, the hierarchical structure of distribution grids demands that predictions satisfy statistical guarantees at both the circuit and substation levels, a non-trivial requirement for reliable decision-making. In this paper, we propose a novel uncertainty quantification framework for DER adoption predictions that ensures validity across hierarchical grid structures. Leveraging a multivariate Hawkes process to model DER adoption dynamics and a tailored split conformal prediction algorithm, we introduce a new nonconformity score that preserves statistical guarantees under aggregation while maintaining prediction efficiency. We establish theoretical validity under mild conditions and demonstrate through empirical evaluation on customer-level solar panel installation data from Indianapolis, Indiana that our method consistently outperforms existing baselines in both predictive accuracy and uncertainty calibration.

02.
arXiv (quant-ph) 2026-06-16

Complete entanglement detection using polynomial invariants

arXiv:2606.16712v1 Announce Type: new Abstract: Existing methods for deciding whether a bipartite quantum state is separable or entangled typically fall into one of two categories: they are either complete but require access to an explicit density matrix followed by numerical optimization, or they can be evaluated directly by measuring the quantum system but are incomplete, in the sense that they cannot detect all forms of entanglement. In this work, we overcome both limitations in a unified framework. First, we bypass numerical optimization by deriving separability criteria in the form of universal bounds on tensor powers of separable states. We prove that these bounds are complete: every entangled state violates them for sufficiently large tensor powers. Second, we explicitly construct a corresponding complete family of nonlinear entanglement witnesses, which can detect all forms of entanglement without requiring an explicit density matrix. The witnesses we construct are moreover basis-independent, in the sense that they are invariant under conjugation by local unitaries. Altogether, our results expand the toolbox for entanglement detection in arbitrary local dimensions in a manifestly invariant way.

03.
arXiv (quant-ph) 2026-06-11

Handbook of Error-Correcting Codes

arXiv:2606.11484v1 Announce Type: new Abstract: Barcode scans, clear phone calls, reliable data storage, satellite communication, and large-scale quantum computation are all made possible by error correction. We present a handbook version of The Error Correction Zoo, a curated reference of methods for protecting classical or quantum information from errors during storage and transmission. The handbook includes descriptions of these error-correcting codes and a classification according to the symbols they use. It also catalogues relations among codes and related objects such as sphere packings, lattices, designs, groups, and classical and quantum phases of matter. The collection is intended both as a rigorous reference and as a practical aid for tracing the web of code relationships and uncovering new connections.

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

StreamKL: Fast and Memory-Efficient KL Divergence for Boosting Attention Distillation

arXiv:2606.20005v1 Announce Type: cross Abstract: Attention distillation, which trains one attention distribution to match another by minimizing their Kullback-Leibler (KL) divergence, is widely used in knowledge distillation, model compression, continual learning, and sparse-attention LLM training. However, existing approaches materialize both attention distributions before computing the KL reduction, incurring $O(N_QN_K)$ memory and IO costs that become prohibitive at long context lengths. We present StreamKL, the first fused GPU primitive for attention KL divergence that eliminates this quadratic materialization. StreamKL derives a novel online formulation for the coupled two-distribution KL reduction, enabling a single one-pass forward kernel that streams query-key tiles through on-chip SRAM. For the backward pass, StreamKL recomputes attention probabilities tile-by-tile, avoiding storage of quadratic intermediates. We further design and implement efficient GPU kernels with dedicated optimizations. Experiments show StreamKL delivers up to $43\times$ and $14\times$ speedups over baseline methods in the forward and backward passes, respectively. Most importantly, StreamKL reduces the extra HBM footprint of attention distillation from $O(N_QN_K)$ to $O(1)$, enabling long-context distillation on a single GPU.

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

Demystifying Variance in Circuit Discovery of LLMs

arXiv:2606.16920v1 Announce Type: cross Abstract: Circuit discovery is a key technique in mechanistic interpretability to pinpoint the model components that are crucial for performing a given task. Although the current state-of-the-art method (EAP-IG) performs well on the metric of (un)faithfulness, it suffers from substantial variability. This includes resampling variance, where the circuit changes when we probe with a new batch of data from the same distribution; rephrasing variance, where the discovered circuit shifts when the prompts are rephrased; and sample-wise variance, where a circuit with low population unfaithfulness exhibits large fluctuations in unfaithfulness across individual samples. This paper studies the roots of these variances. We demonstrate that CEAP, our new circuit discovery method that improves upon EAP-IG with a theoretical guarantee, can substantially lessen resampling variance. We further show that rephrasing variance arises because prompts with different templates tend to activate different circuits in the model. This leads us to argue that it may be challenging to find a comprehensive circuit that explains and controls the model's behavior on a task, which can be expressed in countless templates, suggesting that LLMs may be inherently hard to steer. We show that sparsity, which has been claimed to form more compact and interpretable task circuits, fails to solve this problem. Regarding sample-wise variance, we argue that it is largely benign: extremely poor unfaithfulness scores often stem from how unfaithfulness is defined, rather than from defects in the measured circuits. We show that the magnitude of unfaithfulness is affected by selective contribution scaling, a neural mechanism that accounts for the extremely poor scores sometimes observed.

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

Anomaly Detection for Sparse and Irregular Multivariate Time Series with Latent SDEs

arXiv:2606.18898v1 Announce Type: new Abstract: Multivariate time series anomaly detection (MTSAD) is critical for a wide range of application areas, such as industrial monitoring, cybersecurity, or healthcare. Real-world data is often sparse, irregularly sampled or partially observed, yet existing methods assume uniformly sampled time series. We propose a generative approach based on Latent SDEs that projects the observed time series on a continuous-time stochastic dynamical system, directly being able to handle missing observations and irregular sampling, while also naturally capturing possible cyclic behavior that many real-world use cases inherently possess. Experiments on six anomaly benchmark datasets show that our proposed method ranks first among state-of-the-art baselines. We further demonstrate that our method remains robust under severe data sparsity, while performance significantly degrades for the tested baseline methods. These results highlight latent SDEs as a natural inductive bias for anomaly detection in multivariate time series, especially in presence of real-world irregularities.

07.
arXiv (math.PR) 2026-06-18

Very large cliques in a scale-free random graph

arXiv:2606.18722v1 Announce Type: new Abstract: In this short article we consider a preferential attachment random graph model with edge steps, studied by Alves, Ribeiro and Sanchis. Starting with an initial graph $\mathbb{G}_1$ formed by a vertex with a self-loop attached to it, the model evolves as follows. At every subsequent (discrete) time step, either with probability $p$ we add a vertex to the graph and connect it to exactly one of the older vertices selected with probability proportional to its degree, or with probability $1-p$ we add one edge between two existing vertices, both selected (independently) with probability proportional to their degrees. Let $\omega(\mathbb{G})$ be the clique number of a graph $\mathbb{G}$, i.e.\ the number of vertices in a largest complete subgraph of $\mathbb{G}_{}$. Alves, Ribeiro and Sanchis showed that, for any given $\varepsilon>0$, we have $\omega(\mathbb{G}_{2t})\geq t^{\frac{1-p}{2-p}(1-\varepsilon)}$ with high probability (i.e.\ with probability tending to $1$ as $t\rightarrow \infty$). Here we strengthen this bound by showing that, for any function $f:\mathbb{N}\mapsto \mathbb{N}$ that satisfies $f(t)\rightarrow \infty$ as $t\rightarrow \infty$, with high probability \[\omega(\mathbb{G}_{2t}) = \Omega\left(t^{\frac{1-p}{2-p}}\Big(\log^{\frac{1}{2-p}}(t)f(t)\Big)^{-1}\right).\]

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

Neuron Level Analysis of Large Language Model in Legal Domain Reasoning

We presented a neuron-level analysis of legal-domain reasoning in LLMs, comparing it with other applied domain tasks across seven open-weight models. Using neuron attribution scores to rank and suppress influential neurons, we confirmed that suppressing the identified neurons collapses accuracy on the target task, whereas suppressing the same number of random neurons does not. We further found a small subset of neurons influential across all seven tasks; once these are removed, suppressing the remaining neurons degrades only the task they were identified from, revealing genuinely task-specific neurons in every model studied. Within the legal domain, the three benchmarks exhibit relatively high neuron overlap and tend to be affected jointly, suggesting of legal components neurons that span jurisdictions. The distribution of identified neurons in our experiments suggests that the hypothesis that influential neurons are concentrated in middle MLP layers may depend on the input format and content, rather than being a universal phenomenon.

09.
bioRxiv (Bioinfo) 2026-06-10

Folding the unfoldable 2: using AlphaFold and ESMFold to explore spurious proteins

Motivation: Spurious protein sequences, resulting from gene prediction errors, theoretically should not yield folded structures. AlphaFold2 was previously shown to predict short spurious sequences with high pLDDT scores and was therefore unlikely to distinguish between real proteins and spurious proteins which are usually short. We evaluate whether newer structure prediction methods (ESMFold and AlphaFold3) similarly predict short sequences with high pLDDT or if they better discriminate between spurious and real proteins. Results: All three structure prediction methods (ESMFold, AlphaFold2, and AlphaFold3) predict short spurious sequences from AntiFam with unexpectedly high pLDDT scores, however the discrimination between spurious and real proteins improves beyond 100 amino acids. By analysing sequences with disparate pTM and pLDDT scores, we identified two likely spurious shadow ORFs in Swiss-Prot and one potentially non-spurious AntiFam entry. Using the structure prediction scores, we developed a Gaussian Process Model and evaluated its performance on AlphaFold DB, identifying potential spurious proteins at scale. While limited on its own, this model can increase confidence in spurious protein identification when combined with other methods.

10.
arXiv (CS.CV) 2026-06-17

Phys4D: Fine-Grained Physics-Consistent 4D Modeling from Video Diffusion

Recent video diffusion models have achieved impressive capabilities as large-scale generative world models. However, these models often struggle with fine-grained physical consistency, exhibiting physically implausible dynamics over time. In this work, we present Phys4D, a pipeline for learning physics-consistent 4D world representations from video diffusion models. Phys4D adopts a three-stage training paradigm that progressively lifts appearance-driven video diffusion models into physics-consistent 4D world representations. We first bootstrap robust geometry and motion representations through large-scale pseudo-supervised pretraining, establishing a foundation for 4D scene modeling. We then perform physics-grounded supervised fine-tuning using simulation-generated data, enforcing temporally consistent 4D dynamics. Finally, we apply simulation-grounded reinforcement learning to correct residual physical violations that are difficult to capture through explicit supervision. To evaluate fine-grained physical consistency beyond appearance-based metrics, we introduce a set of 4D world consistency evaluation that probe geometric coherence, motion stability, and long-horizon physical plausibility. Experimental results demonstrate that Phys4D substantially improves fine-grained spatiotemporal and physical consistency compared to appearance-driven baselines, while maintaining strong generative performance. Our project page is available at https://sensational-brioche-7657e7.netlify.app/

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

Decoupled Motion Representation Learning for Moving Infrared Small Target Detection

Infrared small target detection in dynamic scenes remains challenging due to the highly coupled motions among targets, imaging platforms, and dynamic backgrounds. Existing multi-frame methods usually perform implicit temporal modeling, where coherent background dynamics dominate motion correspondence learning, leading to an inherent trade-off between detection and false alarms. In this work, we observe that background motions exhibit strong global coherence, whereas small targets mainly correspond to sparse local motion anomalies. Moreover, many false-alarm responses maintain high consistency with globally coherent motion patterns, indicating that they mainly originate from coherent background dynamics rather than genuine target motions. Based on these observations, we propose a decoupled motion representation learning framework for moving infrared small target detection. Specifically, an explicit motion branch is introduced to model globally coherent motion dynamics using pretrained optical flow priors, together with a structure-preserving self-supervised adaptation strategy for infrared motion correspondence learning. Meanwhile, an implicit motion branch based on deformable feature alignment is designed to capture target-sensitive local motion anomalies under coherent motion guidance. Furthermore, a coherent-motion-guided local anomaly reasoning module is proposed to identify and suppress coherent-motion-induced false responses during localized motion modeling. Extensive experiments on two challenging infrared small target detection benchmarks demonstrate that the proposed method consistently outperforms existing state-of-the-art approaches, particularly in dynamic scenes with complex motions, while maintaining favorable inference efficiency.

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

Stochastic Thermodynamics and SDE-based Generative Models

Authors:

arXiv:2606.18290v1 Announce Type: cross Abstract: SDE-based generative models, including diffusion models and the Schrödinger bridge, have found broad applications in signal processing tasks such as speech enhancement, image restoration, and time-series generation. This note presents a modeling framework for such models within the context of stochastic thermodynamics. The main results of this note are trajectory-level definitions of work, heat, and entropy production, along with a generalized Jarzynski identity and a second-law-like inequality. The proposed framework extends the original Jarzynski setup to accommodate time-dependent bath temperature and nonconservative driving forces. This thermodynamic perspective may deepen our understanding of diffusion models and the Schrödinger bridge from a nonequilibrium statistical mechanics viewpoint.

13.
arXiv (CS.LG) 2026-06-18

RNN(p) for Power Consumption Forecasting

arXiv:2209.01378v3 Announce Type: replace Abstract: An elementary Recurrent Neural Network that operates on p time lags, called an RNN(p), is the natural generalisation of a linear autoregressive model ARX(p). It is a powerful forecasting tool for variables displaying inherent seasonal patterns across multiple time scales, as is often observed in energy, economic, and financial time series. The architecture of RNN(p) models, characterised by structured feedbacks across time lags, enables the design of efficient training strategies. We conduct a comparative study of learning algorithms for these models, providing a rigorous analysis of their computational complexity and training performance. We present two applications of RNN(p) models in power consumption forecasting, a key domain within the energy sector where accurate forecasts inform both operational and financial decisions. Experimental results show that RNN(p) models achieve excellent forecasting accuracy while maintaining a high degree of interpretability. These features make them well-suited for decision-making in energy markets and other fintech applications where reliable predictions play a significant economic role.

14.
arXiv (CS.AI) 2026-06-11

Lung-SRAD: Spectral-Aware Regularized Audio DASS with Dual-Axis Patch-Mix Contrastive Learning for Respiratory Sound Classification

arXiv:2606.11922v1 Announce Type: cross Abstract: Recent respiratory sound classification (RSC) studies largely rely on CLS-token driven self-attention architectures such as the Audio Spectrogram Transformer (AST). While effective at modeling global context, recent analyses suggest a low-pass filtering behavior that may reduce sensitivity to localized abnormal patterns. In this work, we investigate State Space Models (SSMs) as an alternative backbone for RSC. Using the Distilled Audio State Space model, we analyze intermediate representations through spectral response curves and observe stronger preservation of mid-to-high spatial-frequency components. Based on these observations, we introduce spectral-aware layer regularization using Gaussian convolution applied to selected layers. We further propose Dual-Axis Patch-Mix contrastive learning tailored to SSM-based audio models for robust representation learning. Experiments on the ICBHI benchmark show that our approach achieves 64.48% score, outperforming the AST baseline by 5%. Code is available at https://github.com/RSC-Toolkit/Lung-SRAD.

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

A Validated LBM Dataset and Pipeline for Surrogate Modeling of Turbulent 3D Obstructed Channel Flows

arXiv:2606.16765v1 Announce Type: new Abstract: Evaluating neural operators for 3D turbulent flow requires validated datasets with physical benchmarks. We present a reproducible pipeline generating training data for 3D channel flows around generated geometries at Re=1,000-10,000. Our lattice Boltzmann solver with cumulant collision operators is rigorously verified against experimental measurements (Strouhal number, drag coefficients, turbulent fluctuations) with comprehensive grid convergence studies at resolution 1024x512x512. Building upon an established framework, this validated pipeline enables standardized surrogate model comparison. We outline planned systematic evaluation of Fourier Neural Operator and U-Net variants on forecasting, super-resolution, and error correction tasks, using physics-informed metrics to assess turbulent energy cascade representation. Future work will compare computational efficiency between numerical solvers and neural surrogates, exploring practical application. We seek community feedback on our validation approach, planned benchmark methodology, and evaluation priorities for neural operators in turbulent flows.

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

LatticeBridge: Rare-Event Sequential Inference for Faithful Structured Sequence Synthesis

Structured sequence generation often requires a model to satisfy several input-derived constraints in a single output. Standard decoding methods may assign high probability to fluent continuations while placing low mass on continuations that realize all required anchors jointly. We study this regime as a rare-event sequential inference problem. LatticeBridge combines a compact prefix language model, instance-compiled surface automata, and a twisted sequential Monte Carlo (SMC) decoder with resampling, multilevel splitting, and a source-support proposal term derived from instance-provided phrases. The constraint representation is compiled from each input instance and does not rely on manually curated lexical classes. On 2,610 attainable validation tasks spanning CommonGen, E2E NLG, and WikiBio, the particle decoder improves exact anchor satisfaction and mean anchor coverage over greedy, beam-filtered, and best-of-k ancestral baselines under a shared proposal model. Since exact anchor satisfaction alone does not rule out unsupported attribute substitutions, the evaluation reports required-anchor coverage, source coverage, source-intrusion diagnostics, overlap, runtime, and particle statistics jointly. The benchmark characterizes the faithfulness-overlap-latency frontier under a fixed proposal model.

17.
arXiv (CS.CV) 2026-06-18

Learning Patient-Specific Disease Dynamics with Latent Flow Matching for Longitudinal Imaging Generation

Understanding disease progression is a central clinical challenge with direct implications for early diagnosis and personalized treatment. While recent generative approaches have attempted to model progression, key mismatches remain: disease dynamics are inherently continuous and monotonic, yet latent representations are often scattered, lacking semantic structure, and diffusion-based models disrupt continuity with random denoising process. In this work, we propose to treat the disease dynamic as a velocity field and leverage Flow Matching (FM) to align the temporal evolution of patient data. Unlike prior methods, it captures the intrinsic dynamic of disease, making the progression more interpretable. However, a key challenge remains: in latent space, Auto-Encoders (AEs) do not guarantee alignment across patients or correlation with clinical-severity indicators (e.g., age and disease conditions). To address this, we propose to learn patient-specific latent alignment, which enforces patient trajectories to lie along a specific axis, with magnitude increasing monotonically with disease severity. This leads to a consistent and semantically meaningful latent space. Together, we present $\Delta$-LFM, a framework for modeling patient-specific latent progression with flow matching. Across three longitudinal MRI benchmarks, $\Delta$-LFM demonstrates strong empirical performance and, more importantly, offers a new framework for interpreting and visualizing disease dynamics.

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

Synthetic Resonance: A Framework for Growth-Oriented Human-AI Relationships

arXiv:2606.18265v1 Announce Type: cross Abstract: As human relationships with artificial intelligence systems become increasingly frequent and sustained, existing language and theory fail to accurately capture the nature of these affiliations. Common descriptors such as mutual understanding, connection, or friendship risk anthropomorphizing systems that lack subjective experience, while dominant frameworks tend to reduce AI to either a tool or a threat. In this paper, I introduce the concept of synthetic resonance as an integrative framework for understanding human-AI relationships. Synthetic resonance describes how relationships humans define as meaningful can emerge between a human and an AI system without the need to attribute shared feelings or mutual awareness. I argue that synthetic resonance is best understood as a structured, dynamic pattern of interaction that can produce a sense of relationship without the presence of a second experiencing subject. By clarifying this distinction, the concept of synthetic resonance offers a more precise way of conceptualizing human-AI relationships and highlights their potential value and ethical implications. I also call for more research that tests the processes and outcomes of synthetic resonance.

19.
bioRxiv (Bioinfo) 2026-06-23

Multi-Scale Machine Learning for Antibody-Antigen Binding Affinity Prediction Using Deep Mutational Scanning and Structural Features

Authors:

Predicting how mutations alter antibody-antigen binding affinity is essential for antibody engineering and vaccine design, yet current methods generalize poorly to unseen complexes. We present a multi-scale machine learning framework integrating 93 descriptors across four modalities: physicochemical, structural, ESM-2 protein language model, and solvent-accessible surface area (SASA)/{Delta}{Delta}G_fold features. Under leave-one-complex-out deep mutational scanning (LOCO-DMS) cross-validation on AbAgym (36,541 mutations, 68 experiments, 13 pathogens), gradient boosting achieved MCC = 0.206; a confidence-stratified ensemble reached MCC = 0.374 (83.5% accuracy, 25.5% coverage). No single modality exceeds the majority baseline alone; only multi-scale fusion succeeds. Boltzmann ceiling analysis shows 45.9% of mutations are near-neutral (|{Delta}{Delta}G| < k_BT), bounding theoretical maximum MCC at 0.473; our method achieves 79.1% of this limit. Five deep learning architectures benchmarked under LOCO-DMS showed self-attention matching gradient boosting (MCC = 0.200). Cross-pathogen transfer failed systematically (mean 46.7%), confirming universal binding predictors remain an open challenge.

20.
arXiv (CS.LG) 2026-06-12

How Much Memory Do We Need? Adaptive Memory Gate for Neural Operators

arXiv:2606.13443v1 Announce Type: new Abstract: Neural operators have emerged as a powerful data-driven approach for solving time-dependent PDEs. Among recent advances, memory-augmented neural operators explicitly incorporate past states and have achieved remarkable performance under low-resolution observation settings. However, existing approaches apply a fixed memory weight regardless of observation conditions, such as resolution or physical parameters, limiting their adaptability. Our preliminary experiments reveal that optimal memory weight varies with resolution and viscosity, implying that a fixed memory weight cannot simultaneously optimize performance across diverse settings. We propose AMGFNO, which dynamically modulates memory weight through a learnable gate. On the Kuramoto-Sivashinsky and Burgers' equations, AMGFNO achieves 55-79% nRMSE reduction over at low resolution, with the learned gate value automatically decreasing from $\bar{g} \approx 0.7$ to near-zero as resolution increases.

21.
arXiv (CS.CV) 2026-06-15

FoleyGenEx: Unified Video-to-Audio Generation with Multi-Modal Control, Temporal Alignment, and Semantic Precision

We present FoleyGenEx, a unified video-to-audio (VTA) framework integrating multi-modal control, frame-level temporal alignment, and fine-grained semantics, enabling synchronized, versatile audio synthesis for diverse tasks. Existing VTA methods either have multi-modal control but weak temporal alignment or strong alignment but lack reference audio conditioning and semantic precision. FoleyGenEx fills this gap via three core innovations: a conditional injection mechanism for audio-controlled VTA and Foley extension, a multi-modal dynamic masking strategy preserving training synchronization, and an adverb-based data augmentation algorithm leveraging signal processing and large language models to enhance textual supervision with nuanced semantics. Experiments on AudioCaps, VGGSound, and Greatest Hits demonstrate its competitive controllable VTA performance against existing methods. Demo samples are available at https://foleygenex.github.io/FoleyGenEx.

22.
arXiv (CS.LG) 2026-06-18

TS-Fault: Benchmarking Time Series Forecasters Against Structural Faults

arXiv:2606.18539v1 Announce Type: new Abstract: Time series forecasting (TSF) underpins consequential decisions in energy, transportation, finance, and healthcare, yet TSF models are almost universally ranked by a single number (e.g., average error) on clean held-out data, under the implicit assumption that it predicts deployed reliability. However, real faults are not i.i.d noise but structured events with temporal shape, broken cross-variable dependencies, regime change coupled with missingness, and causal propagation across a sensing pipeline. Treating TSF robustness as a data-quality problem, we present TS-Fault, a benchmark that evaluates forecasting models under explicit, parameterized fault scenarios with controllable semantic difficulty. TS-Fault organizes recurring failures into four modes along two orthogonal axes (observation- vs mechanism-level; univariate vs multivariate) and injects each fault into the most prediction-critical window via a unified importance score. This design enables robustness to be tested against the structures models actually rely on, rather than reduced to generic noise sensitivity. We evaluate 21 models across 6 datasets, 4 modes, and 5 difficulty levels under a paired clean/corrupt protocol. The results reveal three findings that contradict common leaderboard intuition: (i) clean-data accuracy anti-correlates with robustness; (ii) clean rankings are preserved under observation-level faults but reshuffled under mechanism-level faults; and (iii) all catastrophic failures occur under mechanism-level faults, with foundation models achieving the highest clean-data accuracy yet exhibiting the greatest fragility. The code is publicly available at https://github.com/Ray-zyy/TS-Fault.

23.
PLOS Computational Biology 2026-06-12

Stage-dependent role of NEK7 in the inactive-to-active conformational transition of NLRP3 monomer

Authors:

by Jin Peng, Wenjian Li, Hao Wang, Xiaohui Chen, Manjie Zhang, Bin Sun The NLRP3 inflammasome is a multiprotein complex that primes cytokine production in the innate immune system. The inflammasome activation involves the cage-to-disk transition of NLRP3 oligomers, facilitated by the co-factor NEK7 protein. While NEK7’s role in promoting cage disassembly has been reported, its involvement in the large conformational changes of the NLRP3 monomer during activation remains elusive. Here, by using multi-scale simulations, we uncovered a stage-dependent role of NEK7 in the inactive-to-active transition. In the early stage, NEK7 reshapes the dynamics of the highly unstable inactive NLRP3 monomer to resemble active state, priming the conformational transition. In the middle stage, NEK7 impedes progression by populating an intermediate state farther from the active conformation than the NEK7-free counterpart, and structures in this state exhibit reduced allosteric potential toward activation. In the late stage, NEK7 has negligible impact, as the active conformation remains inherently isolated by a high energy barrier regardless of NEK7 presence. This highlights the critical role of oligomeric assembly in enabling monomeric NLRP3 to complete its conformational transition, in agreement with experiment observations. Our work suggests a multilayered activation mechanism where oligomer-level assembly and monomeric conformational changes are coupled, providing new mechanistic insights into this physiologically essential macromolecular process.

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

MolGraphBench: A Benchmark of GNN Architectures for Molecular Regression Tasks

arXiv:2602.20573v3 Announce Type: replace Abstract: Molecules are often represented as SMILES strings, which can be readily converted to hand-crafted descriptors or fingerprints (FP) for molecular property prediction. Research has demonstrated that SMILES can be converted to molecular graphs $G = (V, E)$, with atoms as nodes $(V)$ and bonds as edges $(E)$. These molecular graphs can subsequently be used to train graph neural networks (GNN) models. Despite the recent surge in application of GNN (existing and novel architectures) for molecular property prediction, a rigorous benchmark is still lacking. We propose MolGraphBench, a comprehensive benchmark of four commonly used GNN models for molecular property prediction. Benchmarking results demonstrate graph convolutional network (GCN) and graph isomorphism networks (GIN) as the optimal GNN architectures for molecular graph regression tasks, based on absolute performance, training efficiency, transfer learning and prediction quality. The study also indicates the non-complementary nature of molecular fingerprints in the fusion (GNN-FP) framework. Furthermore, our GNN models achieved performance superior or comparable performance to current state-of-the-art GNN baselines across three datasets (GCN with RMSE of $0.518$ on B3DB, GIN-FP with RMSE of $1.022$ on FreeSolv and GIN with MAE of $63.783$ on RT datasets). Findings from this study indicate that type of GNN-layer, should be treated as a tunable hyperparameter rather than a fixed design choice to achieve superior performance.

25.
arXiv (quant-ph) 2026-06-16

Trainable Quantum Channels as Computational Primitives for Quantum Learning

arXiv:2606.15808v1 Announce Type: new Abstract: Variational quantum learning is traditionally constrained to unitary dynamics, often treating quantum channels as detrimental noise. In this work, we reformulate the quantum channels as trainable computational primitives and establish a non-unitary quantum machine learning framework grounded in open-system dynamics. We demonstrate that the outputs of channel-enhanced quantum models form a structured superposition of multiple functional components. Each component is governed by an effective observable whose spectrum can be adaptively modulated during training, a significant departure from the spectral invariance in unitary transformations. Moreover, the proposed framework generalizes conventional unitary quantum models by retaining them as a special case while introducing additional non-unitary degrees of freedom. Furthermore, we reveal that trainable quantum channels enrich the optimization geometry through ensemble-averaged gradient and additional optimization directions induced by the Kraus operators. Empirical evaluations on classification tasks using trainable amplitude-damping and phase-damping channels confirm enhanced optimization dynamics and predictive performance. Our work provides a principled approach for leveraging quantum channels as trainable resources and advances the design of high-performance quantum learning architectures.