01.
Academic Intelligence · Curated Daily
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02.
arXiv (CS.CL)
2026-06-12
SupraBench: A Benchmark for Supramolecular Chemistry
作者:
Supramolecular chemistry, which includes the study of non-covalent host-guest assemblies, has advanced various applications. However, designing host-guest systems remains time-consuming, requiring days of dry-lab verification per candidate pair. Although LLMs have emerged as a fast alternative with strong performance on molecular binding tasks, no benchmark currently systematically evaluates LLMs for host-guest reasoning across fundamental supramolecular chemistry tasks, e.g., binding affinity prediction. To this end, we collaborate with domain experts to release the first Supramolecular Benchmark, called SupraBench, to evaluate LLMs in chemistry reasoning. Specifically, we design four fundamental tasks, i.e., binding affinity prediction, top-binder selection, solvent identification, and host-guest description, plus an auxiliary vision-based task for molecular identification. We also release SupraPMC, a curated 16M-token corpus of Supramolecular chemistry articles distilled from Europe PMC, to support the adaptation to the supramolecular domain. We benchmark a broad range of open and proprietary LLMs and find that LLMs leave substantial headroom across all tasks. Domain adaptation pretraining over SupraPMC transfers cleanly to in-distribution regression but trades off against strict letter-format output. Moreover, the difficulty profile differs sharply across task families, revealing distinct failure modes that indicate specific gaps in current supramolecular chemistry reasoning. Our source codes and benchmark datasets are available at https://github.com/Tianyi-Billy-Ma/SupraBench.
03.
arXiv (CS.CV)
2026-06-18
URDF Synthesis from RGB-D Sequences via Differentiable Joint Inference and Energy-Consistent Verification
作者:
Reconstructing simulation-ready digital twins of articulated objects from sensor observations remains constrained by two persistent gaps: (i) part-level geometric reconstruction is decoupled from kinematic-parameter estimation, and (ii) the recovered models often violate basic dynamic invariants such as energy conservation, leading to drift when the URDF is replayed in physics simulators. We present KinemaForge, a constraint-driven pipeline that jointly infers part-level shape, joint topology, and joint parameters from short RGB-D sequences and validates the result against an energy-consistent verifier built on differentiable rigid-body dynamics. The pipeline introduces three components: a kinematic constraint graph that encodes joint-part incidences as soft edges; a differentiable screw-axis solver that backpropagates from rendered observations through Featherstone's articulated-body algorithm to joint parameters; and an energy residual loss that penalises non-physical free responses of the reconstructed model. Across five PartNet-Mobility categories and an internal RGB-D benchmark, KinemaForge reduces the average joint-axis error from 4.52 degrees to 2.83 degrees (-37.4%) over the strongest geometric baseline (PARIS) and from 5.30 degrees to 2.83 degrees (-46.6%) over the interaction-based Ditto baseline, lowers long-horizon simulation drift by 64% (vs. PARIS) over 50 s rollouts, and yields URDFs whose closed-loop manipulation success rate improves by 14.6 percentage points over Ditto in our preliminary evaluation. Code and reconstruction data will be released upon acceptance.
04.
arXiv (CS.LG)
2026-06-17
AIMER: Calibration-Free Task-Agnostic MoE Expert Pruning
作者:
arXiv:2603.18492v3 Announce Type: replace Abstract: Mixture-of-Experts (MoE) language models increase parameter capacity without proportional per-token computation, yet deployment still requires storing the full expert pool, making expert pruning important for reducing memory and serving overhead. Existing task-agnostic expert-pruning methods are typically calibration-dependent: they estimate expert importance from routing or activation statistics on a calibration set, making pruning decisions sensitive to calibration-data variation while introducing substantial preprocessing cost. We propose AIMER (Absolute mean over root mean square IMportance for Expert Ranking), a simple calibration-free criterion that identifies more distinct experts by capturing the concentration pattern of expert weights, making it well suited for task-agnostic expert pruning. Across 7B to 47B MoE language models with distinct architectures and 16 diverse benchmarks, AIMER consistently delivers stronger capability balance across diverse tasks than existing calibration-free methods. Surprisingly, AIMER also achieves better balance than strong calibration-based expert-pruning baselines calibrated on the widely used task-agnostic C4 corpus, while requiring only 0.22–2.06 seconds to score all experts.
05.
arXiv (CS.AI)
2026-06-16
SPRI: SVD-Partitioned Residual Initialization for Data-Constrained MoE Upcycling
作者:
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arXiv:2606.16456v1 Announce Type: cross Abstract: Mixture-of-Experts (MoE) models enable efficient scaling, but training them from scratch remains prohibitively expensive. MoE upcycling mitigates this cost by converting pretrained dense models into sparse MoE models. However, existing upcycling methods typically rely on large-scale continued training and often perform poorly under data-constrained supervised adaptation, due to either homogeneous experts or overly disruptive perturbations to pretrained parameters. In this setting, effective upcycling must leverage pretrained weight structure while introducing sufficient diversity among routed experts. To this end, we propose SVD-Partitioned Residual Initialization (SPRI), which distributes SVD-partitioned residuals derived from pretrained feed-forward network (FFN) weights across routed experts, introducing controlled expert diversity grounded in pretrained spectral structure. We further introduce a two-stage training strategy to improve adaptation stability. We evaluate SPRI on multilingual speech-to-text translation, where limited supervised data challenges MoE upcycling and multiple target languages provide natural routing heterogeneity. On CoVoST2 across 15 En-to-XX directions, SPRI improves average BLEU and COMET over fully fine-tuned dense models by 2.58 and 3.32 points, respectively, and outperforms the prior best MoE upcycling baseline by 3.39 BLEU and 4.34 COMET points.
06.
arXiv (CS.LG)
2026-06-17
Operator Boosting Produces Pareto-Efficient PDE Surrogates
作者:
arXiv:2606.17460v1 Announce Type: new Abstract: Neural operators are widely used as surrogate solution maps for partial differential equations (PDEs), but full-size models can be costly to store, deploy, and evaluate in many-query scientific workflows. This work introduces Operator Boosting, a stagewise residual-learning framework for constructing compact neural-operator surrogates directly, rather than training a large model and compressing it afterward. Starting from the empirical mean predictor in normalized output coordinates, the method trains a sequence of tiny same-family neural operators on residual fields and incorporates each correction through validation-selected shrinkage. We instantiate the framework with Fourier neural operators (FNOs), DeepONets, and convolutional neural operators (CNOs), and compare boosted tiny stacks against full-size monolithic baselines across one-, two-, and three-dimensional PDE benchmarks from PDEBench, APEBench, and The Well. Across 30 dataset-architecture pairs, 21 show positive mean accuracy gains and 17 have positive confidence intervals, while all boosted stacks reduce trainable parameter count by approximately 72-95%. Best-model comparisons show empirical Pareto improvements on 7 of 10 completed PDE benchmarks, including two-dimensional Navier-Stokes, shallow-water dynamics, Darcy flow, one-dimensional transport and reaction systems, and three-dimensional compressible Navier-Stokes. These results show that Operator Boosting often improves the empirical accuracy-parameter Pareto frontier of neural PDE surrogates, while also exposing PDE- and architecture-dependent regimes where residual boosting fails to offset compression.
07.
arXiv (math.PR)
2026-06-11
On multidimensional infinite dihedral group extensions of Gibbs Markov maps
作者:
arXiv:2601.08961v2 Announce Type: replace-cross Abstract: We obtain a local central limit theorem for cocycles associated with a class of non abelian and non compact group extensions of Gibbs Markov maps. This class consists of multidimensional infinite dihedral groups. Unlike in the set up of the random walks on groups, we cannot use the convolution of measures on the group and instead we resort to an approach based on irreducible representations. Depending on the dimension of the group, we obtain either mixing, and thus ergodicity, or dissipativity. Also, we obtain the asymptotics of the first return time of the group extension to the origin.
08.
arXiv (CS.CV)
2026-06-16
GraphWorld: Long-Horizon Planning with World Models for End-to-End Autonomous Driving
作者:
End-to-end autonomous driving has made significant progress by unifying perception, prediction, and planning within a single learning framework, achieving strong performance in short-horizon decision making. However, most existing E2E-AD methods remain confined to short-horizon planning and lack the ability to model long-term temporal dependencies, which severely limits their generalization and security in complex and highly interactive driving scenarios. In this work, we propose GraphWorld, an E2E-AD framework that explicitly enhances long-horizon planning through latent world modeling. We introduce an Ego-Centric Interaction Graph, which adaptively models critical neighboring agents based on spatial proximity, and propagates relational context to planning queries via cross-node cross-attention. We present a World-State-Conditioned Planning that learns ego-centric latent world representations by modeling interactions between an ego vehicle and surrounding agents. This latent world state captures key interaction dynamics and safety-relevant semantics, and serves as a conditioning signal to guide long-horizon, safety-aware trajectory planning. Extensive experiments on Bench2Drive, NAVSIMv1/2, and nuScenes demonstrate that GraphWorld significantly reduces collision rates and improves long-horizon planning performance, validating its effectiveness in complex driving environments.
09.
arXiv (quant-ph)
2026-06-11
Energy-Modulated Time-Asymmetric Spontaneous Collapse: Forward-Backward Dynamics from Stochastic Ito Reversal and Bright Solitons
作者:
arXiv:2606.06452v3 Announce Type: replace Abstract: We present a rigorous theoretical framework for symmetry breaking and quantum irreversibility arising from stochastic Ito field reversal within a cubic-quintic nonlinear Schrodinger equation (CQ-NLSE) formalism. Starting from three physically motivated considerations, forward and backward nonlinear stochastic differential equations are derived via the Ito calculus. Kinematic time-reversal is shown to be fundamentally incompatible with the Ito stochastic structure, yielding the universal asymmetry-coupling parameter of 2/3. An energy-driven collapse operator proportional to the product of noise strength, local probability density, and excitation energy squared is introduced, amplifying the collapse in high-density, high-excitation regions. Exactly bright soliton solutions are obtained for a quasi-one-dimensional BEC of attractive Li-7 atoms, with forward and backward amplitude ratio of 1.870. Heat map analysis of the parameter planes reveals that the forward collapse operator grows monotonically in time while the backward counterpart decays, achieving a ratio approximately 1030, sharply distinguishing this framework from conventional symmetric collapse models.
10.
medRxiv (Medicine)
2026-06-15
Semantic Embeddings and the Peripheral Transcriptome in Ischemic Stroke: Connecting Molecular Signatures to NANDA-I Diagnoses
作者:
Objective: To construct and evaluate, in an exploratory manner, a pathophysiologic rationale link- ing biological pathways derived from the peripheral transcriptome in ischemic stroke (IS) to nursing diagnoses in the NANDA-I 2024-2026 taxonomy, while emphasizing that this association is not di- rect, deterministic, or automatically inferable from textual similarity with large language models (LLMs). Methods: A computational study was conducted using public secondary data from the Gene Ex- pression Omnibus series GSE16561, which includes 63 peripheral blood samples: 39 from indi- viduals with IS and 24 from healthy controls. The pipeline integrated transcriptomic analysis and functional enrichment, semantic mapping through ClinicalBERT embeddings, and mechanistic and clinical-conceptual judgment using Claude Sonnet 4.6 as a judge. The judgment stage was treated as the central interpretive layer, designed to mediate the transcriptome, pathophysiology, functional manifestation, and NANDA-I diagnosis. Results: The analysis identified a bimodal transcriptomic pattern, with activation of pathways re- lated to innate immunity and suppression of pathways related to adaptive immunity. Semantic map- ping generated 158 pathway-diagnosis pairs. The Spearman correlation between cosine similarity and the mechanistic score was negative and statistically significant (rho = -0.243; p = 2.09e-03), but weak in magnitude. This effect size indicates that semantic similarity explained less than 6% of the variance in mechanistic plausibility, reinforcing the insufficiency of embeddings as a stand- alone criterion. Of the 158 pairs, 14 were classified as high concordance, 8 as moderate, and 136 as divergent. Conclusion: The main value of this study lies in demonstrating that translating biological pathways into nursing diagnoses requires pathophysiologic, functional, and clinical-conceptual mediation. The prioritized pairs represent mechanistically plausible hypotheses for future research, without implying causality, direct clinical confirmation, or immediate care recommendations.
11.
arXiv (CS.AI)
2026-06-11
Runtime Enforcement of Hybrid System Properties
作者:
arXiv:2606.12022v1 Announce Type: cross Abstract: Runtime enforcement has emerged as a promising approach for ensuring the safety of autonomous and cyber-physical systems operating in uncertain and dynamic environments. Unlike traditional runtime verification, runtime enforcement actively intervenes during execution to prevent property violations by modifying unsafe system behaviors. Existing enforcement frameworks primarily focus on untimed or discrete-time specifications and are often limited to delaying or suppressing events, making them inadequate for reactive systems exhibiting complex continuous dynamics. In this paper, we propose a runtime enforcement framework where safety requirements are modeled using Hybrid Automata (HA). The framework combines discrete-event editing with continuous-time monitoring to support enforcement actions such as suppression, delay, and insertion of events at arbitrary time instants. Upon observing environmental inputs, the automaton is initialized, and runtime reachability analysis is used to synthesize safe corrective actions. We formally define the enforcement problem for safety hybrid automata, establish enforceability conditions, and present an online enforcement algorithm for reactive systems. A detailed case study on an Adaptive Cruise Control (ACC) system demonstrates the effectiveness of the proposed approach in maintaining safety properties under unsafe controller behaviors. Experimental results show that the framework introduces minimal computational overhead while ensuring continuous compliance with safety requirements in real time.
12.
arXiv (CS.CV)
2026-06-16
Attention-Based Prototype Calibration for Multi-Rater Few-Shot Medical Image Segmentation
作者:
Few-shot medical image segmentation methods typically assume a single ground-truth annotation, overlooking systematic variability across expert raters commonly observed in clinical datasets. We propose an attention-based prototype calibration framework for few-shot multi-rater segmentation that models rater-specific deviations from a consensus representation in prototype space. A lightweight yet principled attention operator directly refines rater prototypes without modifying the backbone feature extractor, making the approach fully compatible with existing prototype-based few-shot segmentation methods. This design preserves semantic consistency while enabling personalized segmentation outputs with minimal computational overhead. Experiments on multi-rater medical imaging datasets demonstrate consistent improvements over baseline prototype approaches, highlighting the effectiveness of structured prototype calibration for modeling annotation variability. Our code is available at https://github.com/truong2710-cyber/JAPC.
13.
arXiv (CS.CL)
2026-06-18
Output Vector Editing for Memorization Mitigation in Large Language Models
作者:
Large language models memorize and reproduce sequences from their training data, creating privacy, copyright, and security risks. Existing neuron-level mitigation methods equate editing with zeroing out neuron activations, but the activation only controls whether a neuron engages; the output vector is what writes to the residual stream and, through superposition, encodes multiple features. We propose output vector editing, a constrained-optimization weight edit that locates a small set of MLP neurons responsible for a memorized continuation and minimally modifies their output vectors to introduce a distractor in vocabulary space, redirecting their residual-stream contributions while leaving activations unchanged. Evaluating on four models from 360M to 7B parameters (SmolLM-360M, OLMo-1B, OLMo-7B, Llama2-7B), we center on OLMo-7B (whose open weights and pretraining corpus enable systematic mining) and mine 6831 memorized sequences, achieving up to 87.9% suppression. The 2.7$\times$ gap over zero ablation on the same located neurons shows the suppression comes from the output-vector edit, not localization alone. Four edit modes span a spectrum from aggressive suppression to minimal redirection; in ensemble they cover 96.5% of memorized sequences, while our recommended single-mode configuration reaches 81.5% with no catastrophic locality failures. We further identify a mechanistic boundary at ${\sim}14%$ of sequences unreachable by MLP-only editing; while these failures are not attention-driven overall, ablating the top contributing attention heads recovers 60–64% of them, with stronger recovery on continuations that copy tokens from the prefix, positioning attention as a complementary fallback rather than a primary mechanism. Edit mode ordering and the success-locality trade-off transfer across all four models, with success rates scaling with model size rather than family.
14.
arXiv (CS.LG)
2026-06-17
A Dynamical Systems Perspective on the Analysis of Neural Networks
作者:
arXiv:2507.05164v2 Announce Type: replace-cross Abstract: In this chapter, we utilize dynamical systems to analyze several aspects of machine learning algorithms. As an expository contribution we demonstrate how to re-formulate a wide variety of challenges from deep neural networks, (stochastic) gradient descent, and related topics into dynamical statements. We also tackle three concrete challenges. First, we consider the process of information propagation through a neural network, i.e., we study the input-output map for different architectures. We explain the universal embedding property for augmented neural ODEs representing arbitrary functions of given regularity, the classification of multilayer perceptrons and neural ODEs in terms of suitable function classes, and the memory-dependence in neural delay equations. Second, we consider the training aspect of neural networks dynamically. We describe a dynamical systems perspective on gradient descent and study stability for overdetermined problems. We then extend this analysis to the overparameterized setting and describe the edge of stability phenomenon, also in the context of possible explanations for implicit bias. For stochastic gradient descent, we present stability results for the overparameterized setting via Lyapunov exponents of interpolation solutions. Third, we explain several results regarding mean-field limits of neural networks. We describe a result that extends existing techniques to heterogeneous neural networks involving graph limits via digraph measures. This shows how large classes of neural networks naturally fall within the framework of Kuramoto-type models on graphs and their large-graph limits. Finally, we point out that similar strategies to use dynamics to study explainable and reliable AI can also be applied to settings such as generative models or fundamental issues in gradient training methods, such as backpropagation or vanishing/exploding gradients.
15.
medRxiv (Medicine)
2026-06-16
A MULTICENTER SWEDISH HISTOPATHOLOGY IMAGE DATASET OF PEDIATRIC CENTRAL NERVOUS SYSTEM TUMORS
作者:
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Refined detection methods, more detailed tumor characterization, and adequate distinction between different pediatric tumor subtypes are necessary to improve diagnosis and treatment, enable precision medicine, and advance patient prognosis. However, the application of computational approaches to pediatric brain tumors remains limited, largely due to the lack of accessible datasets. To address part of this gap, we provide whole slide images (WSIs) of hematoxylin and eosin (H&E)-stained tissue sections from all pediatric central nervous system (CNS) samples collected in Sweden between 2013 and 2023. These data represent a population-based national cohort encompassing all six pediatric oncology centers in Sweden and are available through the Swedish Childhood Tumor Biobank (BTB). The dataset includes 1,446 WSIs of sufficient image quality with confirmed CNS tumor diagnoses, derived from 537 unique subjects (562 cases). In addition, diagnosticrelevant clinical information is included. Corresponding whole-genome sequencing (WGS), wholetranscriptome sequencing (WTS), and methylation array data are available for most tumor samples through separate resources. This H&E dataset has been specifically curated to support artificial intelligence-based analyses, while also serving broader applications in medical research and education. When combined with matched molecular data, it provides a valuable resource for advancing multimodal and precision diagnostic approaches in the pediatric population. Refined detection methods, more detailed tumor mapping and adequate distinction between different subtypes of pediatric tumors are necessary to improve treatment, enable precision medicine and improve patient prognosis. Application of computational algorithms for pediatric brain tumors is very limited mainly due to the unavailability of pediatric histology brain tumor data sets. To enable the development of AI models comprehensive datasets covering a wide range of pediatric brain tumors are needed.
16.
medRxiv (Medicine)
2026-06-17
Perceptions of aging well among older adults with heart failure: insights from a qualitative study
作者:
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Background: Heart failure (HF) is a prevalent and often debilitating cardiovascular condition among older adults, frequently accompanied by multimorbidity, functional limitations, and the need to age in place. Traditional models of successful aging emphasize disease absence and preserved function, yet most individuals with HF live with ongoing symptoms and chronic health challenges. How older adults with HF define aging well, particularly across different socioeconomic contexts, remains underexplored. Objectives: To explore how older adults with HF conceptualize aging well and to identify perceived facilitators and barriers across more and less resourced New York City neighborhoods. Methods: We conducted semi-structured interviews with 20 adults diagnosed with HF residing in Manhattan and Brooklyn neighborhoods classified by 2019 United States Census data. Interviews were guided by Rowe and Kahn's model. Transcripts were analyzed using an inductive-deductive thematic approach and interpreted in alignment with the Healthy People 2030 framework. Results: Participants had a mean age of 69 years; 50% identified as Black and 50% were women. Despite functional limitations, 65% reported aging well. Five themes emerged: maintaining physical function, maintaining cognitive function, sustaining social relationships, avoiding pain, and promoting overall well-being. Avoiding pain and promoting well-being extended beyond traditional models. Neighborhood context shaped priorities, with financial stability emphasized in more affluent areas and social cohesion prioritized in less affluent communities. Conclusions: Older adults with HF frequently perceive themselves as aging well despite chronic illness, reframing successful aging beyond disease avoidance. These findings support a patient-centered, place-informed model of aging well with implications for healthcare delivery and policy.
17.
arXiv (quant-ph)
2026-06-16
Programmable Gauge-Field Textures with Ultracold Atoms in Momentum Space
作者:
arXiv:2606.15124v1 Announce Type: cross Abstract: Synthetic gauge fields with ultracold atoms offer a route to quantum matter in which electromagnetic environments can be designed rather than merely imposed. While the Harper-Hofstadter model has been realized in several cold-atom systems, existing implementations are largely limited to spatially uniform magnetic fluxes. Here we experimentally realize a highly programmable two-dimensional momentum-state lattice of ultracold atoms with local control over the Peierls phase pattern, enabling direct implementation of Harper-Hofstadter Hamiltonians with tunable and spatially structured synthetic gauge fields. We observe a crossover from ballistic to strongly flux-modified bulk dynamics with suppressed transport. By introducing a synthetic electric field through site-dependent energy gradients, we further demonstrate Hall-type transverse drift arising from the interplay between electric and magnetic fields. In addition, we engineer a synthetic flux domain wall separating regions with opposite magnetic fluxes and observe anisotropic propagation guided along the interface. These results move cold-atom gauge-field engineering from uniform magnetic backgrounds toward designer gauge textures, providing an experimental setting for transport across programmable topological interfaces.
18.
arXiv (CS.CL)
2026-06-11
AI Coding Agents Can Reproduce Social Science Findings
作者:
Recent anecdotal evidence suggests that AI coding agents can reproduce published findings when provided with original data and code; yet systematic evaluation across social sciences remains limited. Existing evaluation benchmarks are insufficient, either small or conflate agent performance with problems in the reproduction materials themselves, such as code that fails to execute correctly. Here we introduce SocSci-Repro-Bench, a benchmark of 221 tasks spanning four disciplines and 13 substantive domains, constructed from studies whose results are either fully reproducible with available materials or demonstrably non-reproducible due to missing data, allowing us to isolate agents' reproduction capacity. Evaluating two frontier coding agents, Claude Code and Codex, we find that both can reproduce a large share of social science findings, with Claude Code substantially outperforming Codex. These reproduction rates considerably exceed those previously reported for general-purpose LLM-based agents on comparable reproducibility benchmarks. Both agents also perform strongly on a reasoning task requiring identification of underlying research questions, and additional analyses suggest that results are not primarily driven by memorization. Providing the original paper PDF alongside replication materials modestly improves performance but introduces bias on tasks where reproduction is impossible. We also show that agents can be nudged toward confirmatory specification search through subtle prompt framing. Together, these findings suggest that at least some frontier coding agents can serve as reliable executors of computational workflows while underscoring the need for careful benchmarking and prompt design as AI systems assume larger roles in scientific production.
19.
arXiv (CS.LG)
2026-06-11
GENERIC-FNO: Embedding Energy Conservation and Entropy Production into Fourier Neural Operators
作者:
arXiv:2606.08343v2 Announce Type: replace Abstract: We introduce GENERIC-FNO, the first neural operator to embed the full GENERIC (metriplectic) structure of nonequilibrium thermodynamics – reversible, energy-conserving dynamics and irreversible, entropy-producing dynamics coupled through the degeneracy conditions – directly in function space. Existing structure-preserving neural operators enforce at most a single conservation law or reversible (Hamiltonian) structure, while thermodynamically consistent learning has been confined to finite-dimensional, graph, or particle systems. GENERIC-FNO closes this gap: it learns the energy and entropy functionals as neural operators and parameterizes the Poisson and friction operators as diagonal Fourier multipliers sandwiched between rank-one projections that enforce the degeneracy conditions exactly, by construction, with no penalty term, update projection, or residual. The degeneracy identities hold to machine precision (residuals ~10^-13) for any initialization, dimension, or resolution, so the continuous-time dynamics conserve the learned energy and produce entropy exactly; the explicit time stepping adds only a small O(dt^2) drift (per-step residual ~10^-6). We further note that the (E,S,L,M) decomposition of a given flow is not unique, and introduce a gauge-invariant dissipation diagnostic separating reversible from dissipative dynamics independently of the learned functionals. Across three operator backbones (1D/2D FNOs and DeepONet) and four PDEs spanning reversible, dissipative, and mixed regimes, GENERIC-FNO preserves its exact structural guarantees zero-shot across a 4x super-resolution range (64 to 256), recovers the ground-truth ordering of physical dissipation, and is competitive with strong unconstrained and energy-penalized baselines, outperforming them on several dissipative and mixed problems at comparable or fewer parameters.
20.
arXiv (CS.LG)
2026-06-18
Provable quantum speedups for computing persistence in topological data analysis
作者:
arXiv:2410.21258v2 Announce Type: replace-cross Abstract: Topological data analysis (TDA) aims to extract noise-robust features from a data set by examining the number and persistence of holes in its topology. We provide an efficient quantum algorithm for a computational problem closely related to a core task in TDA – determining whether a given hole persists across different length scales. Further, we prove the problem itself is $\mathsf{BQP}_1$-hard, implying that a classical solution is extremely unlikely; this stands in contrast to all previous quantum approaches to TDA, where the problems were also intractable for quantum computers, or where a rigorous proof of classical hardness still remains open. This result implies an {exponential} quantum speedup for this problem under standard complexity-theoretic assumptions. Our approach relies on encoding the persistence of a hole in a variant of the guided sparse Hamiltonian problem, where the guiding state is constructed from a harmonic representative of the hole.
21.
arXiv (CS.LG)
2026-06-16
Dual-Network PINNs for Optimal Control: A Reproducible Benchmark on the Mass-Spring-Damper System
作者:
arXiv:2606.15271v1 Announce Type: cross Abstract: This work presents a transparent and reproducible benchmark study of a direct dual-network Physics-Informed Neural Network (PINN) formulation for the optimal control of a mass-spring-damper system. The classical linear-quadratic optimal control problem is solved by two independent classical methods – Pontryagin's Minimum Principle with single shooting, and direct transcription through trapezoidal collocation – and recast as a constrained optimization problem solved by two feedforward neural networks: a state network whose boundary conditions are enforced exactly through a composite cubic-and-mask ansatz, and an unconstrained control network. The composite loss combines the physics residual at the collocation points with a trapezoidal approximation of the cost functional, weighted by a single scalar hyperparameter. On the benchmark considered, the PINN reproduces the classical optimal cost to four significant digits, satisfies the terminal state constraints exactly by construction, and produces pointwise state and control errors that fall within the spread of the two classical references. Training is approximately two orders of magnitude slower than classical shooting on this benchmark, which is honestly reported. The contribution is methodological clarity rather than methodological novelty: the formulation and the accompanying Google Colab implementation are intended to lower the barrier to entry for practitioners exploring PINN-based optimal control without prior exposure to adjoint methods or two-point boundary value problems.
22.
bioRxiv (Bioinfo)
2026-06-21
Antibody-Antigen Affinity Prediction with Chain-Aware Protein Language Modeling
作者:
Motivation: Antibody-antigen affinity determines which antibodies advance in therapeutic discovery, repertoire analysis and affinity maturation, but experimental measurements are sparse relative to the scale of sequence libraries. Structure-based predictors can exploit interface geometry when reliable complexes are available, yet early discovery often requires ranking many heavy-light chain pairs against antigens for which no complex structure exists. Existing sequence-based models are scalable, but frequently compress heavy and light chains into a single antibody representation or concatenate antibody and antigen features obscuring the chain-specific and epitope-specific signals that drive binding. Results: We present AbAffinity, a sequence-only chain-aware three-stream architecture that maintains heavy chain, light chain and antigen as distinct streams. It integrates frozen ESM-2 embeddings with heavy-chain CDR-focused pooling, heavy-light self-attention, adaptive fusion gating and gated cross-attention, training only a compact interaction module. On the SAAINT-DB benchmark, AbAffinity achieves strong predictive performance under ten-fold cross-validation and maintains robust accuracy on novel antigens. It consistently outperforms recent sequence-based models across external benchmarks including SAbDab, AB-Bind and SKEMPI 2.0. Ablation studies highlight the contributions of chain-specific representations, CDR-focused pooling and the gated interaction pathway. Integrated Gradients attributions recover known paratope and epitope residues at structurally validated interfaces. AbAffinity provides a lightweight, explainable sequence-first framework for antibody triage and prioritisation when structural information is limited or unavailable.
23.
bioRxiv (Bioinfo)
2026-06-12
Evaluating cell type annotations in single-cell omics in the absence of ground truth
作者:
Accurate cell type annotation is essential for single-cell transcriptomics, directly shaping downstream analyses and biological interpretations. Yet, objective evaluation of annotation quality remains a major challenge. Here, we argue that a cell type or cell state label has practical utility only if it captures a molecular pattern that is reproducible across biological replicates. Based on this principle, we introduce inter-sample consistency (ISC), a quantitative framework to assess annotation quality in single-cell RNA-seq datasets. Unlike existing cluster validation approaches, ISC distinguishes annotations that generalize across samples and individuals from those driven by technical or unwanted variation, thereby providing principled criteria for annotation quality and transferability. When applied to published single-cell atlases, ISC reveals widespread reproducibility gaps and provides actionable guidance for repairing inconsistent annotations. Notably, ISC enables benchmarking of automated cell type annotation tools even when ground-truth labels are unavailable, providing interpretable metrics to guide their development and evaluation. Implemented as the scTypeEval Bioconductor package, this framework offers a broadly applicable resource for evaluating and improving cell type annotations in single-cell RNA-seq experiments.
24.
arXiv (math.PR)
2026-06-16
Scaling Limits of Bivariate Nearly-Unstable Hawkes Processes and Applications to Rough Volatility
作者:
arXiv:2605.03703v3 Announce Type: replace Abstract: We study a pair of nearly-unstable Hawkes processes coupled through a one-directional, or triangular, cross-excitation: the first component evolves autonomously and excites the second, but not conversely. Each component is self-exciting through a heavy-tailed memory kernel, and the two kernels are allowed to have different tail indices, so that the limiting components exhibit genuinely different degrees of roughness. As the system approaches criticality, we prove that the suitably rescaled intensity vector converges weakly to the unique solution of a coupled system of stochastic Volterra equations of rough-volatility type. The first limiting component is autonomous, while the second is driven both by its own noise and by an inherited noise transmitted from the first component through an effective cross-kernel. This cross-kernel is the convolution of the two limiting Mittag-Leffler kernels and therefore combines the two memory structures. As a consequence, we obtain a short-time cross-decorrelation law: although the two components are coupled, their functional correlation vanishes at small time scales at an explicit polynomial rate. This time-dependent correlation distinguishes the limit from independent rough processes and from classical bivariate rough models with constant Brownian correlation.
25.
arXiv (CS.LG)
2026-06-11
Bootstrapped Monitoring: Leveraging Transparent Reasoning to Oversee Stronger AI Agents
作者:
arXiv:2606.11998v1 Announce Type: new Abstract: Trusted monitoring is a cornerstone of AI control. However, as frontier models grow more capable, the increasing capabilities gap between trusted and untrusted models may render trusted models unreliable monitors. We introduce bootstrapped monitoring, a protocol that addresses this by inserting a stronger, intermediate untrusted model with transparent chain-of-thought reasoning into the oversight chain. The untrusted monitor ($U_m$) evaluates the agent's actions, while a weaker trusted model ($T$) oversees $U_m$'s reasoning to detect collusion. We evaluate bootstrapped monitoring on multi-turn software engineering tasks (BashArena) across multiple agents and monitors. Bootstrapped monitoring substantially improves catch rates over trusted-only monitoring, even when the untrusted monitor actively colludes with the agent, provided we have access to its raw chain-of-thought. Our results suggest that bootstrapped monitoring can extend the useful lifetime of trusted models in control as AI capabilities advance.