中 EN
登录 注册账户

Academic Intelligence · Curated Daily

探索全球前沿学术脉络

AcademicHub 汇聚顶级期刊与预印本平台的实时文献。定制您的专属科研雷达，利用大语言模型自动生成交叉领域文献分析简报。

登录 注册账户
01.
arXiv (CS.AI) 2026-06-16

SCAN: A Decision-Making Framework for Effective Task Allocation with Generative AI

作者:
Fendi Tsim↗Alina Gutoreva↗

arXiv:2606.15601v1 Announce Type: cross Abstract: We introduce SCAN – a human-centric decision-making framework to facilitate learners for effective task allocation with Generative Artificial Intelligence (GenAI) based on Vygotsky's Zone of Proximal Development and Metacognition. In SCAN, we systematize and formalize AI-human interaction by introducing a task-identification approach with four "sub-zones": Substitute, Complement, Aid, and Non-negotiable. After describing the four sub-zones, we demonstrate how SCAN framework can be applied for knowledge workers in the workplace and students in education to metacognitively "scan" their use of Generative AI. We then discuss how such framework can be related to cognitive load theory, cognitive offloading, sycophancy, three decision-making modes in human-AI interactions (automation, augmentation, and collaboration), future of work such as upskilling and deskilling, and how it accounts for both human-human and human-AI learning. We propose that SCAN offers a great starting point before discussing whether GenAI complements or replaces our abilities when completing a task, with a general objective of sustaining lifelong learning, and a specific goal of reaching hybrid intelligence.

阅读与讨论 → 访问原文 →
02.
arXiv (CS.AI) 2026-06-18

Fully Geometric Multi-Hop Reasoning on Knowledge Graphs with Transitive Relations

作者:
Fernando Zhapa-Camacho↗Robert Hoehndorf↗

arXiv:2505.12369v2 Announce Type: replace Abstract: Multi-hop logical reasoning on knowledge graphs requires faithfully mapping the logical semantics to latent space. Current geometric embedding methods show to be useful on this task by mapping entities to geometric regions and logical operations to latent transformations. While a geometric embedding can provide a direct interpretability framework for query answering, current methods have only leveraged the geometric construction of entities, failing to map logical operations to pure geometric transformations and, instead, using neural components to learn these operations. On the other hand, purely neural-based methods outperform geometric methods, but they lack interpretability in the latent space. We introduce GeometrE, a geometric embedding method for multi-hop reasoning, that maps every logical operation to a purely geometric operation in the latent space. Additionally, we introduce a transitive loss function and show that, unlike existing methods, it can preserve the logical rule for all a,b,c: r(a,b) and r(b,c) -> r(a,c). Our experiments show that GeometrE outperforms current state-of-the-art geometric methods and remains competitive with existing neural-based methods on standard benchmark datasets.

阅读与讨论 → 访问原文 →
03.
arXiv (CS.LG) 2026-06-18

Identifying Structural Biases from Causal Mechanism Shifts

作者:
Praharsh Nanavati↗Jilles Vreeken↗David Kaltenpoth↗

arXiv:2606.18834v1 Announce Type: new Abstract: Causal discovery methods commonly assume that all data is independently and identically distributed (i.i.d.) and that there are no unmeasured variables affecting the system. In practice, these assumptions are often violated, leading to inaccurate inference. In this paper, we study how to identify hidden confounding and selection biases from causal mechanism shifts. In particular, we show that structural biases lead to dependent mechanism shifts. That is, by considering for which variables the mechanisms change given data from different environments, we can tell which variables are unbiased, which are subject to hidden confounding, and which are undergoing selection bias. We formalize this into an empirically testable criterion based on mutual information, and show under which conditions it identifies structural biases. To tell which nodes are subject to what kind of bias, we introduce the StruBI algorithm. Experiments on synthetic and real-world data show that StruBI works well in practice, accurately recovering affected variable sets and types of biases, outperforming the state-of-the-art by a wide margin.

阅读与讨论 → 访问原文 →
04.
arXiv (CS.AI) 2026-06-18

X+Slides: Benchmarking Audience-Conditioned Slide Generation

作者:
Haodong Chen↗Xuanhe Zhou↗Wei Zhou↗Xinyue Shao↗Yanbing Zhu↗Bo Wang↗Jiawei Hong↗Anya Jia↗Fan Wu↗

arXiv:2606.19256v1 Announce Type: new Abstract: Automatically generating slide decks from source documents is an important application of large language models (LLMs). Existing benchmarks primarily assess slide completeness and technical depth, while overlooking the target audience as a critical real-world factor. For instance, specialists demand rigorous proofs, whereas decision-makers prioritize actionable conclusions. To bridge this gap, we introduce X+Slides, a benchmark specifically designed for audience-conditioned slide generation. Built on a diverse corpus spanning 113 topics and seven presentation scenes, X+Slides employs a dynamic evaluation framework constructed from 8,133 deduplicated, source-grounded probes. By assigning audience-specific utility weights to the same source-grounded probes, X+Slides reports four complementary metrics: Audience Coverage measures how much audience-essential information is conveyed, Domain-wise Coverage shows which information types are covered, Efficiency measures delivered utility per unit of attention cost, and Correctness verifies whether slide claims are supported by the source. Experiments on DeepPresenter, SlideTailor, and NotebookLM show that current systems can recover a substantial but still incomplete part of audience-essential information: at $\tau_A=0.7$, DeepPresenter reaches a best Audience Coverage of 0.714, SlideTailor reaches 0.594, and the NotebookLM ablation reaches 0.853 while showing clear grounding differences. These results indicate that visual quality and broad topic coverage should not be treated as evidence support without source-grounded evaluation.

阅读与讨论 → 访问原文 →
05.
bioRxiv (Bioinfo) 2026-06-18

A unified smoothing framework for protein domain bigram model

作者:
Cui↗Iyer↗Durand↗

Biomolecular sequences can be represented as strings over an alphabet, an analogy that has motivated many applications of computational linguistic techniques to biological problems. However, such methods must be adapted to the characteristic scale and organization of biomolecular data. Here, we consider the problem of bigram smoothing for multidomain protein architectures, where domain bigram frequency data is extremely sparse and differs from textual data in alphabet size, string length distribution, the relationship between bigram and unigram frequencies, tandem repeat lengths, and the distribution of domain adjacencies. Moreover, some domain combinations are unobserved because they are biologically incompatible, others because the data are incomplete. A smoothing method that distinguishes these two cases is required. We propose a unified smoothing framework based on interpolation that can be tuned to accommodate different bigram data characteristics. Within this framework, we design specific model variants suited to protein domain bigram data: these assign low adjusted counts to pairs that are likely incompatible, while making appropriate adjustments for undersampled pairs. We demonstrate empirically that this approach distinguishes the two cases while preserving the characteristic signatures of multidomain data.

阅读与讨论 → 访问原文 →
06.
arXiv (CS.CL) 2026-06-11

Kuramoto Attention: Synchronizing Self-Attention on the Torus

作者:
Joshua Nunley↗

We introduce Kuramoto attention, a self-attention layer in which each hidden coordinate is an angle. The layer scores tokens by gated cosine similarity, attends over previous phase states, and updates each token by the tangent component of the attention-weighted circular mean. Because the values are the raw phase states, this update is exactly the Kuramoto coupling term $\sum_u A_{t,u}\sin(\theta_u-\theta_t)$, with the attention matrix acting as an adaptive, content-dependent coupling kernel. Equivalently, the gated score is a learned metric on the torus that selects which tokens couple, and the update pulls each token toward the circular mean of the tokens it selects, tightening their phase agreement. The same two ingredients, an invariant similarity score and an on-manifold mean, define such a layer on any compact group; the torus is the abelian case, where both are closed-form. The softmax weights solve an entropy-regularized phase-retrieval problem, and rotary position enters as a position-dependent phase drift in the score. On enwiki8 character-level language modeling, the layer trains as a functional language model whose bits-per-character stays close to a strong matched RoPE+SwiGLU transformer: within $0.02$ BPC at one million parameters ($1.637\pm0.010$ versus $1.616\pm0.004$) and level on the median at five million ($1.448$ versus $1.452$ over five seeds) with the transformer ahead on the mean ($1.468$ versus $1.456$). These experiments establish that the constrained geometric structure is a viable language model at this scale; the structure itself, and its synchronization reading, is the contribution. Ablations isolate the load-bearing components, and the result gives a compact bridge between self-attention and phase synchronization.

阅读与讨论 → 访问原文 →
07.
arXiv (CS.LG) 2026-06-17

A tensor network approach for chaotic time series prediction

作者:
Rodrigo Mart\'inez-Pe\~na↗Rom\'an Or\'us↗

arXiv:2505.17740v2 Announce Type: replace Abstract: Making accurate predictions of chaotic time series is a complex challenge. Reservoir computing, a neuromorphic-inspired approach, has emerged as a powerful tool for this task. It exploits the memory and nonlinearity of dynamical systems without requiring extensive parameter tuning. However, selecting and optimizing reservoir architectures remains an open problem. Next-generation reservoir computing simplifies this problem by employing nonlinear vector autoregression based on truncated Volterra series, thereby reducing hyperparameter complexity. Nevertheless, the latter suffers from exponential parameter growth in terms of the maximum monomial degree. Tensor networks offer a promising solution to this issue by decomposing multidimensional arrays into low-dimensional structures, thus mitigating the curse of dimensionality. This paper explores the application of a previously proposed tensor network model for predicting chaotic time series, demonstrating its advantages in terms of accuracy and computational efficiency compared to conventional echo state networks. Using a state-of-the-art tensor network approach enables us to bridge the gap between the tensor network and reservoir computing communities, fostering advances in both fields.

阅读与讨论 → 访问原文 →
08.
arXiv (CS.AI) 2026-06-17

SkillChain-Gym: A Benchmark for Reskilling-Aware Production-Inventory Control under Disruptions

作者:
Carlos Eduardo Sanoja↗

arXiv:2606.17266v1 Announce Type: new Abstract: Production planning increasingly has to treat workforce capability as a decision variable: certifications lapse when skills are not maintained, new products require skills the current workforce does not hold, and reskilling competes for the same worker hours needed for production. Existing operations benchmarks usually treat labor as exogenous, while workforce-planning models with skills and learning are rarely released as reusable testbeds. We introduce SkillChain-Gym, a benchmark specification for reskilling-aware production-inventory control: a single-site environment with stylized worker skill-state dynamics, hard threshold certification, forgetting, and capacity-consuming training actions constrained by the same per-worker time budget as production. The benchmark includes seed-controlled disruption scenarios, three feasibility modes with projection diagnostics, deterministic replay, and metrics covering operations, resilience, capability growth, and training-access distribution. We evaluate production-only, reactive adaptive, water-filling adaptive, and static-insurance policies with budget variants over 60-shift horizons with paired statistical tests. The results are regime-dependent rather than a ranking. Training-capable policies dominate the production-only baseline, and maintenance training is necessary under forgetting even without disruptions. Among training-capable classes, adaptive training helps when bottlenecks are visible in the forecast, while a lean static cross-training plan, a deliberately favorable comparator whose structure encodes relevant skill contingencies, acts as strong insurance under surprise shocks and absenteeism. Capacity slack and the forgetting rate govern the boundary between these regimes. No policy class dominates across regimes, motivating forecast-driven controllers that decide when to buy skill insurance and when to react.

阅读与讨论 → 访问原文 →
09.
arXiv (CS.AI) 2026-06-16

Combining Retrieval-Augmented Text Generation with LLMs for Reading Content Recommendations

作者:
Sooyeon Kim↗Piotr S. Maci\k{a}g↗

arXiv:2606.14817v1 Announce Type: cross Abstract: This work presents the design, implementation, and evaluation of a system for generating personalized reading content using Large Language Models (LLMs) combined with Retrieval-Augmented Generation (RAG). The proposed architecture consists of four modules: Input, RAG, Generation, and Judging and enables users to specify both a question and a target reading content complexity. RAG is employed to retrieve relevant information from the Internet, enriching and grounding the content produced by three modern LLMs: Meta LLaMA 4 Scout, LLaMA 3.1 8B Instant, and Google Gemma2 9B. Reading materials are generated using three prompting strategies (Chain-of-Thought, zero-shot, and few-shot), and the LLM-as-a-Judge module automatically evaluates answer quality and alignment with the desired readability level. Experimental results show that RAG consistently improves system performance across all models and prompting techniques, increasing relevance and particularly groundedness by up to 26-35 percentage points. Overall, the findings demonstrate that the RAG-augmented architecture effectively produces reading content tailored to user queries and desired textual complexity.

阅读与讨论 → 访问原文 →
10.
arXiv (math.PR) 2026-06-16

A Low-Regularity Semigroup Sewing Lemma via Quotient Structures

作者:
Nannan Li↗Xing Gao↗

arXiv:2606.16164v1 Announce Type: new Abstract: We develop a low-regularity Sewing theory for the semigroup coboundary $\hat\delta=\delta-a$ associated with a strongly continuous semigroup $S$. Unlike the ordinary low-regularity Sewing problem, the semigroup setting has an intrinsic algebraic non-uniqueness below the threshold $1$, in the sense that solutions are canonical only modulo semigroup cocycles. Accordingly, the natural target is a quotient space rather than an increment space. We identify this quotient structure and construct the corresponding semigroup Sewing map. The construction uses a frozen terminal-time transform, which rewrites semigroup defects, for each terminal time, as ordinary low-regularity Sewing problems on a frozen simplex. This reduction, however, does not by itself produce a genuine semigroup increment; the main additional step is to prove that the frozen solution classes are compatible as the terminal time varies and hence assemble into a canonical quotient class for $\hat\delta$. This yields canonical classes for $0

阅读与讨论 → 访问原文 →
11.
arXiv (CS.LG) 2026-06-16

Online Realizable Regression and Applications for ReLU Networks

作者:
Ilan Doron-Arad↗Idan Mehalel↗Elchanan Mossel↗

arXiv:2602.19172v2 Announce Type: replace Abstract: Realizable online regression can behave very differently from online classification. Even without any margin or stochastic assumptions, realizability may enforce horizon-free (finite) cumulative loss under metric-like losses, even when the analogous classification problem has an infinite mistake bound. We study realizable online regression in the adversarial model under losses that satisfy an approximate triangle inequality (approximate pseudo-metrics). Recent work of Attias et al. shows that the minimax realizable cumulative loss is characterized by the scaled Littlestone/online dimension $\mathbb{D}_{\mathrm{onl}}$, but this quantity can be difficult to analyze. Our main technical contribution is a generic potential method that upper bounds $\mathbb{D}_{\mathrm{onl}}$ by a concrete Dudley-type entropy integral that depends only on covering numbers of the hypothesis class under the induced sup pseudo-metric. We define an entropy potential $\Phi(\mathcal{H})=\int_{0}^{diam(\mathcal{H})} \log N(\mathcal{H},\varepsilon)\,d\varepsilon$, where $N(\mathcal{H},\varepsilon)$ is the $\varepsilon$-covering number of $\mathcal{H}$, and show that for every $c$-approximate pseudo-metric loss, $\mathbb{D}_{\mathrm{onl}}(\mathcal{H})\le O(c)\,\Phi(\mathcal{H})$. In particular, polynomial metric entropy implies $\Phi(\mathcal{H})d$, otherwise infinite), and for bounded-norm $k$-ReLU networks separate regression (finite loss, even $\widetilde O(k^2)$, and $O(1)$ for one ReLU) from classification (impossible already for $k=2,d=1$).

阅读与讨论 → 访问原文 →
12.
arXiv (math.PR) 2026-06-15

Uniform-in-time error estimates for McKean-Vlasov SDEs with common noise and stochastic algorithms

作者:
Yuhang Zhang↗Minghui Song↗

arXiv:2606.14170v1 Announce Type: new Abstract: In this work, by construct an asymptotic coupling by reflection, we first explore the uniform-in-time estimate on probability distance for two measure-valued processes induced by a McKean-Vlasov SDE with common noise and an interacting particle system, where the drift terms are dissipative merely in the long distance. As direct applications of this estimate, we establish the uniform-in-time error estimates for the numerical solutions derived via backward/tamed/adaptive Euler-Maruyama methods. Moreover, as another direct application, the uniform-in-time conditional propagation of chaos is quantified.

阅读与讨论 → 访问原文 →
13.
arXiv (CS.AI) 2026-06-18

A Distributionally Robust Reinforcement Learning Framework for Constrained Urban EV Dispatch

作者:
An Nguyen↗Hoang Nguyen↗Phuong Le↗Hung Pham↗Cuong Do↗Laurent El Ghaoui↗

arXiv:2604.25848v2 Announce Type: replace Abstract: We study city-scale control of electric-vehicle (EV) ride-hailing fleets where dispatch, repositioning, and charging decisions must respect charger and feeder limits under uncertain, spatially correlated demand and travel times. We formulate the problem as a hex-grid semi-Markov decision process (semi-MDP) with mixed actions – discrete actions for serving, repositioning, and charging, together with continuous charging power – and variable action durations. To guarantee physical feasibility during both training and deployment, the policy learns over high-level intentions produced by a masked, temperature-annealed actor. These intentions are projected at every decision step through a time-limited rolling mixed-integer linear program (MILP) that strictly enforces state-of-charge, port, and feeder constraints. To mitigate distributional shifts, we optimize a Soft Actor-Critic (SAC) agent against a Wasserstein-1 ambiguity set with a graph-aligned Mahalanobis ground metric that captures spatial correlations. The robust backup uses the Kantorovich-Rubinstein dual, a projected subgradient inner loop, and a primal-dual risk-budget update. Our architecture combines a two-layer Graph Convolutional Network (GCN) encoder, twin critics, and a value network that drives the adversary. Experiments on a large-scale EV fleet simulator built from NYC taxi data show that PD-RSAC achieves the highest net profit, reaching \$1.22M, compared with \$0.58M-\$0.70M for strong heuristic, single-agent RL, and multi-agent RL baselines, including Greedy, SAC, MAPPO, and MADDPG, while maintaining zero feeder-limit violations.

阅读与讨论 → 访问原文 →
15.
arXiv (CS.AI) 2026-06-12

CRAFTIIF: Cross-Resolution Analytic Four-Type Interpretable Isolation Forest for Multivariate Time Series Anomaly Detection

作者:
William Smits↗

arXiv:2606.13486v1 Announce Type: cross Abstract: Anomaly detection in multivariate time series is challenged by four structurally distinct anomaly types – point (isolated spikes), distributional (level shifts), temporal (rhythm changes), and collective (inter-sensor correlation breakdowns) – each requiring different feature representations. Most unsupervised methods target only one or two types and provide limited interpretability. We present CRAFTIIF (Cross-Resolution Analytic Four-Type Interpretable Isolation Forest), a fully unsupervised framework targeting all four types without dataset-specific tuning. CRAFTIIF generates K=500 random analytic wavelet feature draws across four families (Morlet, DOG, Haar, Coiflet), each targeting a specific anomaly type, feeding five structured Isolation Forests – one per type plus a meta-IF for compound anomalies. An adaptive Otsu/MAD threshold calibrates detection automatically across anomaly rates from 0.1% to 69.2%. Because each IF is trained exclusively on type-specific features, branch firing provides direct anomaly-type attribution by construction, without post-hoc explanation. Evaluated on all 19 datasets of the mTSBench benchmark (Zhou et al., TMLR 2026), CRAFTIIF achieves mean F1=0.228 (all 19 datasets) and F1=0.322 (13 detectable datasets), ranking first among all 25 evaluated methods on VUS-PR (0.463 vs. previous best 0.329, +40.7%). A diagnostic framework – oracle F1, detectability limits, and branch separation ratios – identifies 6 of 19 datasets as fundamentally undetectable by any unsupervised method. Ablation over 11 conditions confirms adaptive thresholding (+38% F1), four-branch structure (+20%), and meta-IF (+23%) are each essential. Code: https://github.com/smitswil/craftiif

阅读与讨论 → 访问原文 →
16.
arXiv (CS.CV) 2026-06-16

PointDiffusion: Diffusion-Based Scene Completion in the Point Cloud Domain

作者:
Chidera Agbasiere↗Mikhail Sannikov↗Faith Ogunwoye↗Erik Shaikhiev↗Alex Kozinov↗Ilya Mikhalchuk↗Iana Zhura↗Dzmitry Tsetserukou↗

Reconstructing dense 3D scenes from sparse LiDAR point clouds is a fundamental challenge in autonomous driving, where latent diffusion models offer a promising solution. However, existing approaches rely on object-level autoencoders that collapse into unstable global representations at outdoor scale and suffer from ground truth data corrupted by odometry drift that systematically degrades supervision quality. Furthermore, multi-step diffusion inference incurs prohibitive latency for real-time deployment. We propose a novel multi-token Gaussian VAE with cross-attention pooling for stable scene-scale LiDAR compression, combined with an anchor-based ICP ground truth refinement pipeline that eliminates drift-induced noise from training supervision. Together, these components enable a scaffold-free single-step diffusion completion model that achieves an approximately 16x reduction in squared Chamfer distance on SemanticKITTI seq. 08 (0.396 m^2 to 0.024 m^2), surpasses LiDiff and ScoreLiDAR by 17-19% and 10-11%, respectively, and operates at 25-143x lower inference latency. Our results demonstrate that data quality dominates model design in this regime and that multi-token latent spaces provide a stable first stage for latent diffusion-based scene completion.

阅读与讨论 → 访问原文 →
17.
arXiv (CS.AI) 2026-06-16

PANDA: An LLM-Enhanced Performance-Driven Analog Design Framework Bridging Design Intent and Layout Generation

作者:
Haoyi Zhang↗Weijian Fan↗Xiaohan Gao↗Bingyang Liu↗Runsheng Wang↗Yibo Lin↗

arXiv:2606.15052v1 Announce Type: cross Abstract: Traditional design of analog circuits heavily relies on manual interventions across topology, sizing, and layout, with prior automation addressing stages in isolation. In this work, we propose PANDA, an LLM-enhanced framework that bridges high-level design intent to final layout by actively managing cross-stage dependencies through guided topology synthesis, substructure-aware sizing, and constraint-driven layout generation. This shifts automation from algorithm-centric execution to intent-centric co-design, reducing turnaround time from days or weeks to hours while improving design performance.

阅读与讨论 → 访问原文 →
18.
arXiv (quant-ph) 2026-06-12

Kubo-Martin-Schwinger conditions for non-Hermitian systems

作者:
Chen Lan↗Luyao Ma↗Hao Yang↗

arXiv:2606.13251v1 Announce Type: new Abstract: We investigate the extension of the Kubo–Martin–Schwinger (KMS) thermal equilibrium condition to non-Hermitian Hamiltonians with real spectra and biorthogonal eigensystems, providing a systematic analysis through three complementary routes. Our central result is a thermodynamic characterisation of quasi-Hermiticity: for $H \in M_d(\mathbb{C})$ diagonalisable with real spectrum, the biorthogonal Gibbs functional $\omega_{\rm{bi}}(A) = Z_{\rm{bi}}^{-1} \sum_n e^{-\beta E_n}\langle\phi_n|A|\psi_n\rangle$ satisfies $\omega_{\rm{bi}}(A^\dag A) \geq 0$ for all $A$ if and only if $H$ is quasi-Hermitian. The proof constructs the metric $\eta$ directly from the eigenprojectors of $\omega_{\rm{bi}}$ via the Riesz representation theorem, with no prior choice of $\eta$, providing a metric-free certificate of quasi-Hermiticity outside the Mostafazadeh–Scholtz framework. Under the full quasi-Hermitian hypothesis, we prove that the $\eta$-Gibbs state $\omega_\eta(A) = Z_\eta^{-1}\, \rm{Tr}[\eta e^{-\beta H}A]$ satisfies all three analytic KMS conditions, using the Hadamard three-line theorem and Bari's theorem on Riesz bases. The result is non-trivial: the transported state $\hat\omega(X) = \rm{Tr}[e^{-\beta h}X\eta]/Z_\eta$ differs from the Gibbs state of the isospectral Hermitian partner $h = \eta^{1/2}H\eta^{-1/2}$ whenever $[\eta,h]\neq 0$, so the KMS property cannot be deduced from the Hermitian theory by similarity. The gap between this result and the full Haag–Hugenholtz–Winnink $C^*$-algebraic framework is identified. Failure modes at exceptional points and for complex spectra are analysed, and the relation to the Fagnola–Umanità quantum detailed balance condition for open systems is discussed.

阅读与讨论 → 访问原文 →
19.
arXiv (CS.AI) 2026-06-15

A Fixed-Point Neural Operator for Size- and Functional-Transferable Hamiltonian Prediction

作者:
Yunhong Lou↗Xihang Yue↗Xinran Wei↗Tianqi Deng↗Linchao Zhu↗

arXiv:2606.14498v1 Announce Type: cross Abstract: Predicting the Kohn-Sham Hamiltonian with machine learning can accelerate density functional theory while retaining access to molecular orbitals, energy levels, and electronic-structure observables that energy-only surrogates cannot resolve. Yet element-wise agreement with the converged Hamiltonian, an implicit fixed point of the self-consistent field iteration, does not determine the occupied subspace that governs orbital energies and densities. Here we present HamEvo, a neural operator that learns the single-step self-consistent update and returns the converged Hamiltonian as its fixed point. HamEvo is pre-trained on intermediate self-consistent trajectories and calibrated at equilibrium with density-matrix supervision. Across benchmarks from MD17 to drug-like QMugs, HamEvo lowers Hamiltonian errors by 35-49% over direct-regression and deep-equilibrium baselines, and predicts QMugs HOMO and LUMO energies with mean absolute errors of 0.036 and 0.053 eV, near the 1 kcal/mol chemical-accuracy scale. Few-shot fine-tuning with only 20 reference conformations extends HamEvo to molecules of up to 122 atoms, well beyond the size range covered by pre-training. With thermal molecular-dynamics sampling, HamEvo captures temperature-dependent HOMO-LUMO gap renormalization beyond the harmonic approximation. Inference is up to 242 times faster than conventional DFT.

阅读与讨论 → 访问原文 →
20.
arXiv (CS.AI) 2026-06-18

Bayesian Anytime Pareto Set Identification for Multi-Objective Multi-Armed Bandits

作者:
Lennert Saerens↗Bram Silue↗Eleni Litsa↗Peter Vrancx↗Pieter Libin↗

arXiv:2606.18785v1 Announce Type: cross Abstract: Identifying Pareto optimal solutions is critical to support multi-objective decision-making. We introduce the first anytime Multi-Objective Multi-Armed Bandit algorithm for the Pareto Set Identification problem, taking a Bayesian approach: Top-Two Pareto Front Thompson Sampling (TTPFTS). We benchmark TTPFTS against state-of-the-art fixed-budget Pareto Set Identification algorithms on synthetic environments. Next, we demonstrate its practical utility in a challenging multi-objective molecular discovery setting by efficiently exploring an ultra-large synthesis-on-demand molecular library. Furthermore, we introduce a novel uncertainty quantification metric that estimates our algorithm's confidence in the predicted Pareto set. We demonstrate that this metric effectively proxies true performance, yielding a robust methodology for monitoring learning progress in complex settings. Finally, we complement these empirical findings with a theoretical proof of the algorithm's asymptotic correctness.

阅读与讨论 → 访问原文 →
21.
arXiv (CS.AI) 2026-06-12

An LLM System for Autonomous Variational Quantum Circuit Design

作者:
Kenya Sakka↗Wataru Mizukami↗Kosuke Mitarai↗

arXiv:2606.13380v1 Announce Type: cross Abstract: The design of high performing quantum circuits remains largely dependent on human expertise. We introduce an autonomous agentic framework that employs large language models (LLMs) to conduct iterative quantum circuit designs under explicit design constraints. Our system integrates seven components: Exploration, Generation, Discussion, Validation, Storage, Evaluation, and Review. These components form a closed-loop workflow that combines web-based knowledge acquisition, literature-grounded critique, executable code generation, and experimental feedback. We evaluate the framework on two tasks: quantum feature map construction for quantum machine learning and ansatz generation for variational quantum eigensolver applications in quantum chemistry. In image classification benchmarks, the best generated feature map outperforms representative quantum feature maps and, when scaled to larger qubit counts, surpasses the classical radial basis function kernel. In molecular ground state estimation across seven molecules, the generated ansatz attains competitive accuracy with widely used chemically inspired and hardware-efficient constructions while satisfying the imposed scaling constraints. These results establish LLM driven agentic system as a viable paradigm for automated quantum circuit design and illustrate how AI systems can participate in iterative scientific optimization workflows across scientific domains.

阅读与讨论 → 访问原文 →
22.
arXiv (CS.LG) 2026-06-12

Self-Guidance: Enhancing Neural Codecs via Decoder Manifold Alignment

作者:
Xiang Li↗Yixuan Zhou↗Jingran Xie↗Zhiyong Wu↗Hui Wang↗

arXiv:2606.12940v1 Announce Type: cross Abstract: Neural speech codecs based on Vector-Quantized VAEs (VQ-VAEs) are core audio tokenizers for speech LLMs, yet their reconstruction fidelity is bottlenecked by quantization error. Modifying the quantizer or increasing model capacity are common fixes, but they complicate downstream language modeling. Our core idea is to align the decoder's internal feature manifolds when processing both the quantized tokens and their original continuous embeddings, using a lightweight feature-mapping loss. This requires minimal training overhead and no inference-time changes. Applied to XCodec2, self-guidance improves all reconstruction metrics, achieving state-of-the-art low-bitrate performance. Notably, it enables a 4x codebook reduction without fidelity loss, which downstream TTS experiments show significantly improves LLM-based synthesis by simplifying the token modeling space. Multiple statistical observations and visualizations corroborate the enhanced internal manifold alignment in the decoder. Extensive experiments confirm its generality across various inductive biases. Self-guidance thus establishes an efficient, broadly applicable method for high-fidelity neural audio coding.

阅读与讨论 → 访问原文 →
23.
arXiv (CS.CL) 2026-06-12

SupraBench: A Benchmark for Supramolecular Chemistry

作者:
Tianyi Ma↗Yijun Ma↗Zehong Wang↗Weixiang Sun↗Ziming Li↗Connor R. Schmidt↗Chuxu Zhang↗Matthew J. Webber↗Yanfang Ye↗

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.

阅读与讨论 → 访问原文 →
25.
arXiv (CS.CL) 2026-06-17

Speaking in Self-Assessing Tongues: On the Verbalized Confidence of LLMs in Machine Translation

作者:
Ali Marashian↗Alexis Palmer↗Katharina von der Wense↗

The rapid rise in popularity of large language models (LLMs) for translation calls for a thorough study of the reliability of their confidence in their own outputs. Unlike many generation tasks, translation errors and confidence levels can be useful at different levels of granularity (tokens, words, or spans). Unsupervised approaches based on internal signals like predicted probabilities can be misleading because they reflect certainty among alternatives rather than correctness. In addition, they require access to such internal signals. Here, we devise five verbalized methods of extracting an LLM's per-token confidence without those shortcomings and compare their reliability with that of the model's internal signals of certainty. We evaluate reliability using two forms of alignment: fine-grained error detection and calibration. For both, internal and verbalized methods perform similarly, although results vary by model. Interestingly, we find little to no correlation between internal and verbalized methods.

阅读与讨论 → 访问原文 →