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01.
arXiv (CS.AI) 2026-06-16

Large Language Models as Optimizers: A Survey of Direct vs. Tool-Augmented Approaches and Their Performance Frontiers

arXiv:2606.15577v1 Announce Type: new Abstract: Large Language Models (LLMs) are increasingly involved in complex mathematical optimization, even if the pragmatic user who triggers them is unaware of it. After all, many real-world problems reduce to the search for better or the best solutions. The field of LLM-as-optimizer has three paradigms: direct optimization, tool-augmented optimization, and tool-creating optimization. Direct optimization uses iterative prompting and heuristic generation to navigate solution spaces. Tool-augmented optimization translates natural language problems into formal specifications and orchestrates external solvers. Tool-creating optimization goes further, using LLMs to discover reusable algorithms or heuristics that can be deployed at zero marginal LLM cost. We describe current performance frontiers based on the benchmarks from the literature. We identify the critical reasoning gap in current architectures and argue for trade-offs between the future potential of direct optimization and the auditability of tool-augmented optimization. Even future, more powerful models might opt for tool-making to improve operational efficiency for repetitive families of problems.

02.
arXiv (CS.LG) 2026-06-25

Certification of Machine Learning Models via Directional Sharpness

arXiv:2606.25004v1 Announce Type: new Abstract: In machine learning, model certification has been identified as an important method for gaining assurance about a model's trustworthiness and quality. A model's quality is largely determined by its ability to generalize, i.e., to perform well on data beyond what it was trained on. It is not possible to certify generalization directly, however, as it depends on unknown data and is not directly measurable. Proxies such as test accuracy can be misleading when the training process is perturbed (intentionally or accidentally), and metrics such as sharpness – which has an empirically supported link to generalization – are computationally expensive and can also serve as unreliable signals when training deviates from a prescribed procedure. In this work, we propose directional sharpness, a metric designed to efficiently and reliably indicate generalization despite potential training deviations. We provide empirical and analytical evidence that directional sharpness (1) correlates more strongly with generalization than existing metrics and (2) identifies models with poor generalization more reliably than existing metrics. Furthermore, directional sharpness is efficiently computable in model auditing settings, where the verifier has access to training data, and via zero-knowledge proofs that certify quality without revealing training data.

03.
arXiv (quant-ph) 2026-06-19

Operator Learning for efficient Quantum Computation

arXiv:2606.20184v1 Announce Type: new Abstract: An efficient implementation of quantum algorithms is often hindered by the lack of efficient primitives for operators and state preparation. This limits both the ability of near-term quantum hardware to simulate complex problems and the potential of fault-tolerant algorithms to achieve practical quantum advantage. To address this, we propose a full-stack variational framework that transforms arbitrary operators to compact quantum circuits. The resulting variational circuits can be tailored to the connectivity and long-range interaction of the target hardware. The learning process employs backpropagation together with a cost function that efficiently optimizes unitary operators and non-unitary – dense or sparse – operators using only a single ancilla qubit for block encoding. Additionally, we introduce a regularization term that reduces the approximation error. The approach is validated for both quantum mechanical and engineering applications. In the former case, we learn propagators that arise in native quantum problems – such as quantum simulation and quantum chemistry – and achieve improved resource scaling in comparison to standard Suzuki-Trotter expansions. In the latter case, we demonstrate the approach's ability to implement the second-order central finite difference approximation of the Laplace operator – relevant for solving partial differential equations – while improving upon current error metrics. The final example deals with learning a dense, non-unitary operator that arises in the analysis of inviscid potential flow around an airfoil. This universality of the framework opens the door for solving general problems beyond prototypical engineering and quantum applications.

04.
Nature (Science) 2026-06-17

Fast formation to reinforce lithium-rich cathodes

作者:

Formation in lithium-ion battery manufacturing typically involves low-rate charge–discharge cycles to establish stable electrode–electrolyte interfaces—a time-consuming process1–4. Here, our findings on lithium-rich layered oxide cathodes challenge the necessity of conventional formation, which can even shorten battery lifespan. Fast formation, on the other hand, reduces production cost and enhances capacity and stability. Multiscale synchrotron-based techniques show that residual lithium ions after the initial charge are critical for subsequent structural evolution and cycling performance. Deep lithium de-intercalation causes severe structural degradation and capacity loss due to the inherently fragile lithium-deficient matrix. By contrast, the residual lithium ions from fast formation enhance reversibility through a self-pinning effect, preventing pernicious lattice deformation and reinforcing the ion-storage framework. Adjusting the initial charge current density from 0.2 C to 2 C improves reversible capacity by 20% and extends cycle life by more than 36%. This approach can also be extended to other electrode systems, providing insights for more-efficient battery production. Fast formation in lithium-ion batteries outperforms conventional slow formation, lowering costs and improving battery capacity, stability and cycle life, offering broader application to electrode systems.

05.
arXiv (quant-ph) 2026-06-17

Cumulant expansion approach to the decay dynamics of interacting Mössbauer nuclei after strong impulsive excitation

arXiv:2510.00970v2 Announce Type: replace Abstract: Recent progress in accelerator-based x-ray sources brings higher excitation of ensembles of Mössbauer nuclei closer to experimental feasibility. Yet, a theoretical modeling of the decay dynamics of the interacting nuclear ensemble after the impulsive excitation is still an open challenge. Here, we derive a set of nonlinear equations which is capable of efficiently modeling large nuclear ensembles for arbitrary degrees of excitation. As key signature for higher excitation, we identify a non-linear time-evolution of the nuclear dipole phase, which can be tuned via the scattering geometry, and interferometrically be measured. Furthermore, we identify interesting finite-size effects in the nuclear dynamics of small ensembles. Our results provide important guidance for future experiments aiming at the non-linear excitation of nuclei. We further envision the exploration of finite size-effects in Mössbauer spectroscopy with highest spatial resolution, i.e., small sample volumes.

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

Review of Machine Learning Models for Solar Energetic Particle Prediction

arXiv:2606.19539v1 Announce Type: cross Abstract: Solar energetic particle (SEP) events have attracted increasing attention due to their significant radiation hazards for aviation, spacecraft electronics, and human missions beyond Earth's magnetosphere. From a scientific perspective, SEP events are intriguing because they arise from a set of physical processes extending from the solar surface and corona through the heliosphere, offering insight into particle acceleration and transport mechanisms that are widely applicable across astrophysics. Therefore, advancing our ability to understand and predict SEP events is essential both for deepening our knowledge of such mechanisms and for safeguarding space technologies and exploration. Traditionally, researchers have modeled SEPs using physics-based simulations and empirical methods. More recently, machine learning (ML) has emerged as a new tool for understanding and predicting SEP events. The purpose of this manuscript is to review the currently available ML models for SEP prediction, identify the datasets used for training, compare their architectures, inputs, and outputs, and, based on these insights, outline good practices and recommendations for future research.

07.
arXiv (quant-ph) 2026-06-19

Sparse Configuration Interaction for the Electronic Schrödinger Equation Revisited: Complete Basis Set Limit Complexity and Quantum-Encoding Impact

arXiv:2606.20385v1 Announce Type: new Abstract: In this article we revisit regularity results for eigenfunctions in the discrete spectrum of the electronic Schrödinger equation and study their consequences for approximation complexity. In particular, for the convergence to the complete basis set limit, it can be shown that the curse of dimensionality in the leading algebraic exponent can be mitigated. That is, for general sparse grid constructions, the main term of the convergence rate with respect to the number of degrees of freedom is independent of the number of electrons. These insights indicate potential benefits for classical numerical solvers of the electronic Schrödinger equation and also for quantum-computing approaches through new qubit-efficient wavefunction encodings.

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

Alternate loss functions and regression models that achieve robustness to outliers by modulating the learning rate

arXiv:2606.22068v2 Announce Type: replace-cross Abstract: Most real-world datasets used for training supervised learning models are contaminated with noisy data and outliers leading to large prediction errors. This paper proposes a new approach for achieving robustness where the learning rate is modulated by a factor that is sensitive to outliers. In this approach a reduction of the learning rate is shown to be achieved by using alternate loss functions that are infinitely differentiable, strictly convex or quasiconvex and more closely approximate the absolute error than Huber and log-cosh losses. A comparison of the performance of regression models trained with different loss functions on a wide variety of benchmarks and datasets is presented to demonstrate the superior performance of the Square Root Loss (SRL) and Smooth Mean Absolute Error (SMAE) losses proposed in this paper. Two new robust linear regression models are presented. Highly vectorized robust parameter update formulae that take advantage of modern GPUs for both stochastic and batch gradient descent are presented.

09.
arXiv (CS.CV) 2026-06-24

TopoPult-SSL: Gland-Mask-Free Cross-Device Meibomian Gland Segmentation via Self-Distilled Weak Clinical Priors

Every new clinical imaging device creates a domain shift where dense gland masks are expensive yet cheap clinical signals – eyelid outlines, Pult grades, morphometric ratios – are routinely recorded. We present TopoPult-SSL, a two-stage framework for cross-device meibomian gland segmentation. Stage 1 adapts a source-trained model without target gland masks in the training loss, using four weak-prior anchors driven by target eyelid masks and clinical metadata only. Stage 2, when target gland masks are available, distils complementary Stage-1 teachers into a single compact student via supervised self-distillation. We develop and validate the technique on the public MGD-1k to CAMG research benchmark (1,000 to 100 images, different device), where the distilled model achieves Dice 0.716+/-0.006 (best 0.726), surpassing UA-MT (0.710) and the ensemble teacher (0.720) – with a single pass. The gland-mask-free Stage-1 variant reaches Precision 0.694 vs. 0.30-0.34 for SAM/MedSAM (p

10.
arXiv (CS.CV) 2026-06-19

3D Scene Graphs: Open Challenges and Future Directions

3D Scene Graphs (3DSGs) have emerged as a powerful representation for spatial AI by combining geometric grounding with semantic and relational abstractions of the environment. Their expressiveness has made them relevant to a broad range of problems in robotics and computer vision, including manipulation, navigation, task planning, scene understanding, and many others. However, the field remains fragmented: different communities adopt distinct formulations, construction pipelines, and evaluation protocols, making it difficult to compare methods, identify common assumptions, and assess remaining challenges for robust real-world deployment. This survey provides a unified and critical review of 3DSGs, with particular emphasis on open challenges and future directions. We first formalize 3DSGs under a common definition and analyze the principal modeling choices that characterize existing formulations, including node and edge attributes, hierarchical structure, dynamic scene representations, and affordance-aware extensions. We then review how 3DSGs are built from raw sensory observations, discussing the most common terminologies, conventions, and techniques. Finally, we examine downstream applications and evaluation strategies, from intrinsic graph quality to task-level performance. To support the community, we also provide a dedicated website that organizes and extends the surveyed content, accessible at https://3dscenegraphs.com/.

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

Model Stealing Through the Lens of Model Multiplicity

arXiv:2606.15493v1 Announce Type: new Abstract: Model stealing attacks, where adversaries create high-fidelity surrogate models, are a significant threat to the intellectual property of machine learning services. Conventional wisdom suggests these surrogates could provide adversaries with economic leverage comparable to the original service providers. This paper challenges this assumption by evaluating model stealing attacks beyond mere fidelity to the target model. Because query-based extraction provides only partial supervision of the target's input-output behavior, the surrogate is not uniquely identified: many near-optimal surrogates can achieve comparable fidelity while differing in deployment-relevant properties. Instead of performing a classic learning-based model stealing attack, we compute the Rashomon Set (i.e., the set of almost-equally-accurate models) of surrogate models, and evaluate its diversity using multiplicity metrics (ambiguity, discrepancy, and Rashomon Capacity) and group fairness metrics. Across tabular, medical imaging, and NLP tasks, our experiments on real-world datasets reveal that despite exhibiting similar fidelity to the target model, surrogate models can display significant variances in other critical performance metrics. These findings cast doubt on the presumed equivalence between high-fidelity surrogates and the target model in practical deployment scenarios.

12.
arXiv (CS.CV) 2026-06-25

HUGE-Bench: A Benchmark for High-Level UAV Vision-Language-Action Tasks

Existing UAV vision-language navigation (VLN) benchmarks have enabled language-guided flight, but they largely focus on long, step-wise route descriptions with goal-centric evaluation, making them less diagnostic for real operations where brief, high-level commands must be grounded into safe multi-stage behaviors. We present HUGE-Bench, a benchmark for High-Level UAV Vision-Language-Action (HL-VLA) tasks that tests whether an agent can interpret concise language and execute complex, process-oriented trajectories with safety awareness. HUGE-Bench comprises 4 real-world digital twin scenes, 8 high-level tasks, and 2.56M meters of trajectories, and is built on an aligned 3D Gaussian Splatting (3DGS)-Mesh representation that combines photorealistic rendering with collision-capable geometry for scalable generation and collision-aware evaluation. We introduce process-oriented and collision-aware metrics to assess process fidelity, terminal accuracy, and safety. Experiments on representative state-of-the-art VLA models reveal significant gaps in high-level semantic completion and safe execution, highlighting HUGE-Bench as a diagnostic testbed for high-level UAV autonomy.

13.
arXiv (CS.CL) 2026-06-16

Can LLM Agents Infer World Models? Evidence from Agentic Automata Learning

We propose agentic automata learning to evaluate the extent to which tool-calling LLM agents can uncover hidden environments through interaction. In our setup, an agent should uncover a hidden deterministic finite automaton (DFA) by interacting with an oracle through (1) membership queries ("Does this string belong to the target language?") and (2) equivalence queries ("Is this the target DFA?"). This yields a scalable testbed with controlled task complexity, measurable interaction efficiency, and strong baselines (classic automata-learning algorithms). Evaluating state-of-the-art LLMs, we find that performance drops sharply as DFA size increases. Reasoning models are markedly stronger than non-reasoning models, yet trajectory analyses reveal recurring failures in query planning, evidence integration, and hypothesis construction. Overall, our results show that current LLM agents can sometimes perform non-trivial interactive discovery, but remain far less robust and efficient than classic algorithms for the task.

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

What Limits Does Quantization Place on Dense Top-$k$ Retrieval? A Theoretical Study

arXiv:2606.11780v1 Announce Type: cross Abstract: We establish conditions for embedding a corpus of $N$ documents as $d$-dimensional vectors such that every $k$-subset $S \subseteq [N]$ is realizable as a result of top-$k$ retrieval by some query vector. Recent work shows that $d = O(k)$ suffices for such embeddings to exist in $\mathbb{R}^d$, independently of $N$. We theoretically prove that this corpus-independent bound is specific to infinite precision. With $B$ bits per coordinate, perfect top-$k$ retrieval requires $Bd = \Omega(k \ln N)$; thus, at any fixed precision, the dimension must grow at least logarithmically with $N$. Specializing to a $\ell_2$-normalized $B$-bit uniform scalar quantization model, we also identify a threshold on the precision $B^{*} = O(\ln \ln N)$ below which no dimension suffices, together with two further regimes that bound the feasible $(B, d)$ pairs. Our result implies that in practical vector databases and dense retrieval systems where quantization is standard, the embedding dimension and possibly the precision must grow with the corpus size.

15.
arXiv (CS.LG) 2026-06-25

Forget to Improve: On-Device LLM-Agent Continual Learning via Budget-Curated Memory

arXiv:2606.25115v1 Announce Type: new Abstract: On-device language-model agents improve by accumulating experience in retrieved memory rather than by updating weights. This memory is hard-bounded and exposed: it consumes RAM and energy, reaches peers through a thin uplink, and becomes an attack surface because it is writable by what the agent reads. Existing systems each cover one part of this problem: agentic memories grow without a budget, on-device methods keep entries by success alone, and poisoning is studied mainly as an attack rather than as a memory-governance problem. We propose \sys{}, a single net-value-per-byte score that governs an agent's experience-memory lifecycle. The main idea is to let the budget act as the curator: each entry is scored as value minus harm, per byte, so one ruler decides what to keep, share, and trust. \sys{} makes three decisions: (1) KEEP evicts low-value bytes under the RAM and energy budget; (2) SHARE sends an insight only when its value exceeds its uplink cost; and (3) TRUST gates a peer entry by provenance. On language-model-agent task-drift benchmarks and a real heterogeneous Jetson testbed with two robot-arm nodes and a hub, \sys{} reduces memory by $2.7\times$ and uplink by $2.4\times$, drives injection success from 0.75 to zero, and raises accuracy on cases corrupted by poison or stale memory. Curating by net value reduces footprint, energy, uplink, and injection success together without reducing accuracy. In this setting, forgetting by net value improves the agent rather than weakening it.

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

Hybrid Iterative Neural Low-Regularity Integrator for Nonlinear Dispersive Equations

arXiv:2605.04853v2 Announce Type: replace Abstract: We propose HIN-LRI, a hybrid framework that augments a classical numerical solver with a neural operator trained to correct the solver's structured truncation error. A base low-regularity integrator provides a consistent first-order approximation to nonlinear dispersive PDEs, while a lightweight neural network, operating on a low-dimensional latent manifold, learns the residual defect that analytical methods cannot close. An explicit time-step scaling on the neural correction ensures that its Lipschitz contribution remains $\mathcal{O}(\tau)$, yielding a Gronwall stability factor bounded uniformly in the step size and independent of the spatial resolution. The network is trained end-to-end through a solver-in-the-loop objective that unrolls the full iteration and penalises trajectory error in a Bourgain-type norm, aligning learning with multi-step solver dynamics rather than isolated one-step targets. Under stated assumptions, the global error satisfies $C(\varepsilon_{net}+\delta)\,\tau^\gamma\ln(1/\tau)$, where $\varepsilon_{net}$ measures the network approximation quality and $\delta$ the training shortfall. Experiments on three dispersive benchmarks with rough data show that HIN-LRI improves accuracy over analytical integrators, splitting methods, and neural PDE surrogates, with stable spatial refinement, effective out-of-distribution transfer, and modest online overhead.

17.
arXiv (CS.AI) 2026-06-11

GPO: Learning from Critical Steps to Improve LLM Reasoning

arXiv:2509.16456v3 Announce Type: replace Abstract: Large language models (LLMs) are increasingly used in various domains, showing impressive potential on different tasks. Recently, reasoning LLMs have been proposed to improve the reasoning or thinking capabilities of LLMs to solve complex problems. Despite the promising results of reasoning LLMs, enhancing the multi-step reasoning capabilities of LLMs still remains a significant challenge. While existing optimization methods have advanced the LLM reasoning capabilities, they often treat reasoning trajectories as a whole, without considering the underlying critical steps within the trajectory. In this paper, we introduce Guided Pivotal Optimization (GPO), a novel fine-tuning strategy that dives into the reasoning process to enable more effective improvements. GPO first identifies the `critical step' within a reasoning trajectory - a point that the model must carefully proceed to succeed at the problem. We locate the critical step by estimating the advantage function. GPO then resets the policy to the critical step, samples the new rollout and prioritizes the learning process on those rollouts. This focus allows the model to learn more effectively from pivotal moments within the reasoning process to improve the reasoning performance. We demonstrate that GPO is a general strategy that can be integrated with various optimization methods to improve reasoning performance. Besides theoretical analysis, our experiments across challenging reasoning benchmarks show that GPO can consistently and significantly enhance the performance of existing optimization methods, showcasing its effectiveness and generalizability in improving LLM reasoning by concentrating on pivotal moments within the generation process.

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

Uncertainty Decomposition for Clarification Seeking in LLM Agents

Recent position papers argue that the classical aleatoric/epistemic uncertainty framework is insufficient for interactive large language model (LLM) agents and call for underspecification-aware, decomposed, and communicable uncertainty representations that can unlock new agent capabilities such as proactive clarification seeking and shared mental-model building. Practical deployment constraints – black-box APIs, interactive latency budgets, and the absence of labeled trajectories – rule out logprob-based, multi-sampling, and training-based methods, leaving prompt-based estimation as the most viable family for surfacing such signals at deployment time. We answer this call with a simple prompt-based decomposition that separates action confidence from request uncertainty (u), enabling the agent to ask for clarification when the task specification is ambiguous. To evaluate it, we introduce two clarification-augmented benchmarks (WebShop-Clarification and ALFWorld-Clarification) in which 50% of tasks are deliberately underspecified, and systematically compare the proposed decomposition against ReAct+UE and Uncertainty-Aware Memory (UAM) across five LLM backbones (GPT-5.1, DeepSeek-v3.2-exp, GLM-4.7, Qwen3.5-35B, GPT-OSS-120B) on these variants together with the standard WebShop, ALFWorld, and REAL benchmarks for fault detection. Averaged across the five backbones, the proposed decomposition improves clarification F1 on ALFWorld-Clarification by 73% over ReAct+UE and by 36% over UAM, and leads clarification F1 on every backbone on WebShop-Clarification and on four of five backbones on ALFWorld-Clarification, indicating that the gains generalize beyond a single LLM.

19.
arXiv (CS.CV) 2026-06-17

Not Truly Multilingual: Script Consistency as a Missing Dimension in VLM Evaluation

Current multilingual evaluations for Vision-Language Models (VLMs) assume a one-to-one mapping between language and orthography, overlooking billions of users of multi-script languages. We introduce PuMVR (Punjabi Multimodal Visual Reasoning), a benchmark of 1,000 strictly parallel image-text instances across Punjabi's three active scripts: Gurmukhi, Shahmukhi, and Roman. Evaluating 10 state-of-the-art VLMs, we expose a substantial and systematic Script Gap. Models frequently solve visual tasks in one script while failing identical tasks in another, with accuracy deltas reaching 16%. Crucially, visual input boosts absolute performance uniformly yet does not close the orthographic gap. Furthermore, cross-script in-context transfer is highly brittle, exposing script-locked knowledge representation. Supported by McNemar tests across all script pairs, our findings demonstrate that current "multilingual" VLMs are not truly multi-script. We propose the Script Consistency Rate (SCR), which falls as low as 24.8% on our benchmark, as a mandatory metric for script-agnostic evaluation to ensure equitable AI access. Data and code are available at: https://github.com/prabhjotschugh/Not-Truly-Multilingual-PuMVR.

20.
arXiv (CS.CV) 2026-06-15

Fast Autoregressive Video Diffusion and World Models with Temporal Cache Compression and Sparse Attention

Autoregressive video diffusion models enable streaming generation, opening the door to long-form synthesis, video world models, and interactive neural game engines. However, their core attention layers become a major bottleneck at inference time: as generation progresses, the KV cache grows, causing both increasing latency and escalating GPU memory, which in turn restricts usable temporal context and harms long-range consistency. In this work, we study redundancy in autoregressive video diffusion and identify three persistent sources: near-duplicate cached keys across frames, slowly evolving (largely semantic) queries/keys that make many attention computations redundant, and cross-attention over long prompts where only a small subset of tokens matters per frame. Building on these observations, we propose a unified, training-free attention framework (FAST-AR) for FAST-AutoRegressive diffusion, consisting of three components: TempCache compresses the KV cache via temporal correspondence to bound cache growth; AnnCA accelerates cross-attention by selecting frame-relevant prompt tokens using fast approximate nearest neighbor (ANN) matching; and AnnSA sparsifies self-attention by restricting each query to semantically matched keys, also using a lightweight ANN. Together, these modules reduce attention, compute, and memory and are compatible with existing autoregressive diffusion backbones and world models. Experiments demonstrate up to x5 - x10 end-to-end speedups while preserving near-identical visual quality and, crucially, maintaining stable throughput and nearly constant peak GPU memory usage over long rollouts, where prior methods progressively slow down and suffer from increasing memory usage.

21.
arXiv (CS.LG) 2026-06-24

Stochastic Expectation Maximization for Robust State-Space Radio Interferometric Imaging

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

22.
arXiv (CS.LG) 2026-06-12

Uncertainty Estimation for Molecular Diffusion Models

arXiv:2606.13451v1 Announce Type: new Abstract: Diffusion models have seen wide adoption for 3D molecular generation, yet they offer no principled signal of when a generated molecule is likely to be of low quality. We propose a post-hoc method for estimating per-sample uncertainty in pretrained molecular diffusion models. Building on a Laplace approximation of the denoising network, we measure the variability of the noise prediction across the generation trajectory. Empirically, we show that the resulting uncertainty score is informative of sample quality, exhibiting a negative correlation with established sample-level quality metrics. We further study how the proposed uncertainty score can be used to filter generated samples, improving model performance via test-time scaling.

23.
arXiv (CS.CL) 2026-06-25

Invisible to humans, visible to machines: a preregistered audit of Unicode fidelity across four biomedical bibliographic APIs

Biomedical text mining, scientometrics, and the construction of training corpora for biomedical large language models (LLMs) all assume that the abstract text returned by a bibliographic API faithfully reproduces the published abstract. This pre-registered audit (OSF osf.io/269b5) tests that assumption for four widely used public APIs (PubMed E-utilities, Crossref, OpenAlex, Semantic Scholar) against PubMed Central (PMC) JATS XML as a common ground truth. From a complete enumeration of the PMC Open Access subset for 2024 (about 700,000 records), a simple random sample of 4,000 English-language research articles was drawn; for each, we recorded whether Unicode characters from four pre-specified classes present in the JATS abstract (typographic punctuation, mathematical/scientific symbols, Greek letters, special whitespace) were preserved by each API. Two systematic, deterministic losses met the pre-registered criterion (upper 95% CI bound below 5%): the PubMed AbstractText field preserved typographic punctuation in only 0.6% of eligible abstracts (95% CI 0.3-1.0%), and OpenAlex preserved special whitespace in 0% (0.0-0.4%). A blinded mechanism audit attributed the first loss to character substitution and the second to inverted-index serialization. Mathematical symbols and Greek letters were preserved faithfully (over 95%) by all four APIs. Separately, Crossref returned no abstract for 24.6% of papers (coverage 75.4%, 95% CI 74.1-76.7%), concentrated in specific publishers (Elsevier and ACS: 0%). Character-level fidelity is therefore API-dependent and undocumented: the same publisher-deposited JATS text carries different surface signatures depending on the serving API, with direct consequences for tokenization-sensitive bibliometrics, corpus construction, and character-level indicators of LLM-assisted writing.

24.
arXiv (CS.LG) 2026-06-16

Evolutionary Bilevel Reward Shaping for Generalization in Reinforcement Learning

arXiv:2606.16236v1 Announce Type: new Abstract: Reinforcement learning (RL) often suffers from performance degradation when deployed in environments that differ from those encountered during training. Existing techniques such as domain randomization (DR) mitigate this, but require access to diverse training environments and full trajectory observability, assumptions that fail in privacy-preserving or restricted scenarios where only scalar performance metrics are available. We propose Generalization via Evolutionary Reward Shaping (GERS), a bilevel optimization approach to improve generalization on unseen test environments using only scalar feedback from validation environments. At the lower level, an RL agent guided via a reward function shaped by the upper level learns a policy on a limited set of training environments with accessible trajectory data; at the upper level, CMA-ES optimizes the reward shaping parameters to maximize the cumulative unshaped reward on separate validation environments for which trajectory access is unavailable. Results on continuous control tasks indicate that GERS outperforms the standard RL baseline on unseen test environments. GERS performance is comparable to DR, despite DR treating the combined set of training and validation environments of GERS as a single training set that requires trajectory access, whereas GERS cannot access validation trajectories. These results confirm that GERS effectively enhances generalization under restricted data access constraints.

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

Relatively Smart: A New Approach for Instance-Optimal Learning

arXiv:2603.01346v2 Announce Type: replace Abstract: We revisit the framework of Smart PAC learning, which seeks supervised learners which compete with semi-supervised learners that are provided full knowledge of the marginal distribution on unlabeled data. Prior work has shown that such marginal-by-marginal guarantees are possible for "most" marginals, with respect to an arbitrary fixed and known measure, but not more generally. We discover that this failure can be attributed to an "indistinguishability" phenomenon: There are marginals which cannot be statistically distinguished from other marginals that require different learning approaches. In such settings, semi-supervised learning cannot certify its guarantees from unlabeled data, rendering them arguably non-actionable. We propose relatively smart learning, a new framework which demands that a supervised learner compete only with the best "certifiable" semi-supervised guarantee. We show that such modest relaxation suffices to bypass the impossibility results from prior work. In the distribution-free setting, we show that the One-Inclusion Graph learner is relatively smart up to squaring the sample complexity, and show that no supervised learning algorithm can do better. For distribution-family settings, we show that relatively smart learning can be impossible or can require idiosyncratic learning approaches, and its difficulty can be non-monotone in the inclusion order on distribution families.