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01.
arXiv (CS.CL) 2026-06-17

Correct When Paired, Wrong When Split: Decoupling and Editing Modality-Specific Neurons in MLLMs

Although Knowledge Editing provides an efficient mechanism for updating the knowledge of Multimodal Large Language Models (MLLMs), we find that current paradigms still suffer from an important yet remain underexplored issue : editing decoupling failure, where entity-related knowledge can be updated when the model is triggered by multimodal inputs (text–image query pairs), however, it often reverts to outdated pre-edit facts when the paired inputs are split into unimodal ones. Our in-depth empirical analysis reveals that the entity knowledge in MLLMs is not stored as a unified representation, but is instead distributed across disentangled modality-specific pathways. As a result, updates biased toward multimodal queries fail to propagate effectively to unimodal circuits. To bridge this gap, we propose DECODE, which explicitly disentangles and localizes modality-specific neuron groups for targeted knowledge. Extensive experiments demonstrate that DECODE consistently achieves effective knowledge updates under different modality triggers, thereby mitigating editing decoupling failures.

02.
bioRxiv (Bioinfo) 2026-06-13

ProtAff: Protein Binding Affinity Prediction via LoRA-Finetuned ESM-2

Predicting the binding affinity of protein–protein interactions remains a central challenge in computational biology. Structure prediction models such as AlphaFold3 (AF3) and Boltz-2 can produce high-quality docking poses, and their confidence scores indicate structure quality, but these same scores fail to rank binding affinity among confirmed binders. Here we present ProtAff, a sequence-only affinity prediction model built on ESM-2 (650M parameters) with low-rank adaptation (LoRA) fine-tuning and a cross-attention module. ProtAff is trained using a margin ranking loss on 362,567 affinity measurements spanning 20 heterogeneous data sources, and we removed all training samples whose target sequence exceeds 50% similarity to the test target EGFR. On the AdaptyvBio EGFR benchmark (N = 55), ProtAff achieves a Spearman correlation coefficient {rho} = 0.413, outperforming the best AF3 metric ({rho} = 0.054), the best Boltz-2 metric ({rho} = -0.046), and ML-based predictors MINT ({rho} = 0.242) and CrossAffinity ({rho} = 0.216). Applied to the AdaptyvBio Nipah virus binder design competition, a pipeline incorporating ProtAff for affinity ranking produced a design with KD = 0.132 nM (2 of 5 designs confirmed binding), a 2.8-fold improvement over the competition winner. On a cross-target discrimination benchmark of 91 VHH-antigen crystal structures, ProtAff underperforms structural methods for distinguishing cognate from non-cognate pairings, indicating that sequence-based affinity models are effective for within-target ranking but not for cross-target specificity.

03.
arXiv (CS.CL) 2026-06-16

The Truth Stays in the Family: Enhancing Contextual Grounding via Inherited Truthful Heads in Model Lineages

Recent advances in large language models (LLMs) have produced many specialized multimodal LLMs (MLLMs) that share common foundational LLMs, forming distinct model lineages. It remains unclear whether a fundamental behavioral link exists between the foundational LLMs and downstream variants. We investigate this question by quantifying head-level context-truthfulness scores. Across diverse LLM and MLLM lineages, including Vicuna-, Qwen2.5-, LLaMA2-, and Mistral-based models, we find that Truth Scores are strongly preserved within model families, even after instruction tuning or multimodal adaptation. We further show that this inheritance is consistent with attention-head weight preservation, and that context-truthful heads attend to query-relevant evidence. Building on this finding, we propose TruthProbe, a soft-gating strategy that amplifies context-truthful heads while preserving other head contributions. TruthProbe improves contextual truthfulness on HaluEval and reduces multimodal hallucination on POPE and CHAIR, with base-LLM Truth Scores transferring effectively to their fine-tuned LLM and MLLM descendants. Code is available at https://github.com/miso-choi/TruthProbe.

04.
arXiv (CS.AI) 2026-06-12

Neuro-Symbolic Agents for Regulated Process Automation: Challenges and Research Agenda

arXiv:2606.13405v1 Announce Type: new Abstract: LLM-based agents are entering regulated industries where they automate judgment intensive quality management processes. We argue that symbolic structures already embedded in these domains, including regulations, typed process models, and compliance constraints, should be treated not merely as external monitoring mechanisms but as core architectural components that shape the agent's decision-making and behavior. We propose compliance-by-construction as a complementary paradigm to guardrail-based monitoring: a structural foundation that prevents control-flow violations, while guardrails remain essential for catching semantic errors. We identify a structured set of neuro-symbolic research challenges on foundational and capability level and show that addressing them jointly enables compliance-by-construction. We call on the neuro-symbolic community to engage with regulated process automation as a high impact research domain.

05.
arXiv (quant-ph) 2026-06-15

Efficient Simulation of Szegedy Quantum Walk Formulations and Algorithms

arXiv:2606.14226v1 Announce Type: new Abstract: Quantum walks provide a versatile framework for quantum algorithms across a wide range of applications. We develop efficient classical simulation methods for Szegedy quantum walks that avoid explicit construction of the full unitary evolution operator. Unlike previous approaches restricted to a particular walk formulation, our framework is built from fundamental update and reflection operators, enabling the simulation of a broader class of Szegedy walk formulations. We further extend these methods to phase-estimation-based algorithms coupled to the walk, including implementations suitable for large sparse graphs. The resulting methods achieve optimal $O(N^2)$ complexity for dense graphs with $N$ nodes. For sparse graphs, the computational cost scales linearly with the number of edges, which is $O(N)$ in many cases. We implement the framework in the Python package SQWLib and illustrate its capabilities through simulations of representative algorithms, including quantum simulated annealing and quantum search on graphs. These results provide a practical tool for studying Szegedy-walk-based algorithms numerically beyond purely analytical treatments.

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

DVD: Discrete Voxel Diffusion for 3D Generation and Editing

We introduce Discrete Voxel Diffusion (DVD), a discrete diffusion framework to generate, assess, and edit sparse voxels for SLat (Structured LATent) based 3D generative pipelines. Although discrete diffusion has not generally displaced continuous diffusion in image-like generation, we show that it can be an effective first-stage prior for sparse voxel scaffolds. By treating voxel occupancy as a native discrete variable, DVD avoids continuous-to-discrete thresholding and provides a simple framework for voxel generation, uncertainty estimation, and editing. Beyond quality gains, DVD provides more interpretable generation dynamics through explicit categorical modeling. Furthermore, we leverage the predictive entropy as a robust uncertainty metric to identify ambiguous voxel regions and complicated samples, facilitating tasks such as data filtering and quality assessment. Finally, we propose a lightweight fine-tuning strategy using block-structured perturbation patterns. This approach empowers the model to inpaint and edit voxels within a single sampling round, requiring negligible auxiliary computation and no additional model evaluations. Code is available at https://github.com/TeCai/DVD.

07.
arXiv (CS.CV) 2026-06-11

From Simulation to Real-World: An In-Field 6D Pose Dataset and Baseline for Robotic Strawberry Harvesting

Robotic strawberry harvesting requires precise 6D pose estimation; however, collecting 6D pose ground truth in real agricultural fields is inherently challenging. Existing 6D pose estimation methods have therefore relied solely on synthetic data that lacks scene-level realism, leaving their performance under real agricultural field conditions unquantified. In this work, we present, to the best of our knowledge, the first real-world 6D pose ground truth dataset of strawberries collected in actual agricultural fields (12,040 images). We also introduce a synthetic dataset rendered in NVIDIA Isaac Sim, featuring scene-level realism and domain randomization. Nevertheless, our experiments reveal that a significant sim-to-real gap persists, underscoring the necessity of real agricultural field data for reliable evaluation. We further quantify the sim-to-real gap through baseline 6D pose estimation results across backbone encoders, serving as a reference for future work. The real-world dataset will be made available upon acceptance.

08.
arXiv (CS.AI) 2026-06-18

Skill-Guided Continuation Distillation for GUI Agents

arXiv:2606.18890v1 Announce Type: new Abstract: Improving GUI agents typically relies on behavior cloning on expert trajectories. However, as the current policy deviates from the expert policy, it inevitably encounters policy-induced off-trajectory states during closed-loop execution, i.e., states that fall outside the expert trajectories. Since expert trajectories provide no demonstrations for these unseen states, such states receive no effective supervision, leaving the policy unable to select the correct action. To close this supervision gap, we propose Skill-Guided Continuation Distillation (SGCD), an iterative self-improvement framework. SGCD first runs the plain policy without skill guidance for a few steps to reach realistic off-trajectory states. From these states, a skill-guided policy then completes the task and produces successful continuations, which are mixed with expert trajectories to supply supervision over policy-induced off-trajectory states. The skills are extracted from both successful and failed rollouts, consisting of Continuation Plans, Critical Targets, Failure Traps, and Success Criteria. On OSWorld-Verified, SGCD improves the success rate of three base models from the low-30\% range to over 50\%, demonstrating its effectiveness and generality.

09.
arXiv (math.PR) 2026-06-17

Optimal Impulse Control for Cyber Risk Management

arXiv:2410.17706v2 Announce Type: replace-cross Abstract: We explore an optimal impulse control problem wherein an electronic device owner strategically calibrates protection levels against cyber attacks. Utilizing epidemiological compartment models, we qualitatively characterize the dynamics of cyber attacks within the network. We determine the optimal protective measures against effective hacking by formulating and solving a stochastic control problem with optimal switching. We demonstrate that the value function for the cluster owner constitutes a viscosity solution to a system of coupled variational inequalities associated with a fully coupled reflected backward stochastic differential equation (BSDE). Furthermore, we devise a comprehensive algorithm alongside a verification procedure to ascertain the optimal timing for network protection across various cyber attack scenarios. Our findings are illustrated through numerical approximations employing deep Galerkin methods for partial differential equations (PDEs). We visualize the optimal protection strategies in the context of two distinct attack scenarios: (1) a constant cyber attack, (2) an exogenous cyber attack strategy modeled with a Poisson process.

10.
arXiv (quant-ph) 2026-06-17

Quantum mechanics in configuration space in context

arXiv:2606.17622v1 Announce Type: new Abstract: To enhance the way in which wave-particle duality is implemented in the modelling of quantum mechanical systems, Bukhari et al. [New J. Phys. 27, 084501 (2025)] recently introduced an alternative approach to quantum mechanics, namely quantum mechanics in configuration space. This formalism is based on a physically motivated quantisation of Newtonian mechanics and promotes the classical position-velocity states (x,v) to pairwise distinguishable quantum states. The resulting |x,v> states form the basis of the Hilbert space of individual quantum mechanical particles and evolve along classical trajectories. In this paper, we consider the modelling of a mechanical particle in free space and put quantum mechanics in configuration space into context. It is shown that this formalism increases the continuity between quantum and classical mechanics by avoiding a conceptual inconsistency associated with the definition of momentum in canonical quantisation. In addition, we emphasise that standard quantum mechanics and quantum mechanics in configuration space are based on two distinct formulations of classical mechanics.

11.
arXiv (CS.AI) 2026-06-12

Optimizing Appliance Scheduling for Solar Energy Management Using Metaheuristic Algorithms

arXiv:2606.13407v1 Announce Type: new Abstract: Renewable energy is essential for meeting future energy demands; however, solar energy generation, which occurs only during daylight hours often does not align with household consumption patterns. Appliances such as cookers, washing machines, and dryers are typically operated according to user preferred schedules rather than solar energy availability, creating a scheduling optimization problem. The objective is to determine optimal appliance start times to maximize renewable energy utilization while minimizing user inconvenience and adhering to system constraints. This paper presents a metaheuristic approach using Iterated Local Search (ILS) and Simulated Annealing (SA) to optimize appliance start times, while considering appliance operating durations, power consumption, inverter limit, battery state of charge constraints, and solar generation forecasts. Unlike most existing work, the scheduling is extended beyond a single day to accommodate unfinished tasks from previous days (spillover), ensuring operational continuity and enabling sequential operation across multiple days. Experimental results show that the sequential multi-day scheduling framework effectively manages system constraints while ensuring user convenience under exclusive solar generation. These findings also open opportunities for future research on multi-objective trade-offs between investment in equipment of various sizes, return on that investment, and user satisfaction.

12.
arXiv (CS.CL) 2026-06-11

GraphInfer-Bench: Benchmarking LLM's Inference Capability on Graphs

Graph analysis underlies many applications whose answers cannot be looked up in a single record or retrieved along a path: laundering rings, drug repurposing, user preference, and scientific theme are all inferred from a node together with its neighbourhood. We introduce GraphInfer-Bench, a benchmark for whether LLMs can perform this graph inference: producing an open-ended answer that no single node supports and no path retrieves. Existing graph-QA protocols cannot test this capability: algorithm simulation, node classification, single-node description, KG-QA, and GraphRAG all admit answers retrievable from one node or along a path. GraphInfer-Bench defines five tasks along Description (what a region is) and Comparison (how regions differ), each constructed so the ground truth lives in no single node. The release contains 42,000 samples across six real-world graphs, produced automatically and screened by a four-layer quality-control protocol. We evaluate four method families against the same tasks: graph-token alignment models, zero-shot frontier closed-source LLMs, Graph2Text supervised fine-tuning, and plain GNNs as a structural reference. No method family closes the gap. Graph-token alignment partially handles description tasks (relational, theme) but collapses on comparison tasks. Frontier LLMs lead on outlier detection and community partition among LLM-based methods but lag on masked-node prediction. Graph2Text SFT is the strongest LLM-based method on the description side yet falls behind frontier LLMs on comparison. Across every task, plain GNNs match or beat the strongest LLM-based row, with the largest margin on community detection. GraphInfer-Bench surfaces graph inference as an open capability gap rather than a property of any one architecture.

13.
arXiv (CS.AI) 2026-06-17

Dissecting model behavior through agent trajectories

arXiv:2606.17454v1 Announce Type: new Abstract: AI agent performance is not just a modeling problem, it is fundamentally a systems problem. The advanced capabilities of models are realized through agent harnesses. Therefore, a gap between model assumptions and harness behavior can easily prevent the model's full capabilities from translating into agent performance. We formalize this as the `intent-execution' gap: the mismatch between what the model intends and what the harness executes, and vice versa. We argue that minimizing this intent-execution gap is as important as other aspects of harness design such as tools and execution loops. To illustrate the impact of this harness-model alignment, we develop a simple and customizable harness called `Simple Strands Agent' (SSA). SSA aims to find the bulk of common patterns which generalize across different model families (such as Claude, Gemini, GPT, Grok, Qwen), as well as a small number of model-specific preferences. We make two contributions: (i) we $reproduce or improve on the pass@1$ performance reported by diverse model-provider families on popular agentic benchmarks (SWE-Pro, SWE-Verified and Terminal-Bench-2), and (ii) building on an $analysis of 138k trajectories generated by SSA$, we look beyond the $\texttt{pass@1}$ numbers which tend to be relatively even across frontier models. By representing agent trajectories in code state-spaces, we observe model-level differences in problem-solving behavior. Finer-grained metrics such as edit frequency, testing activity, and phase-transitions reveal how individual models allocate effort across different stages of autonomous problem solving.

14.
arXiv (CS.AI) 2026-06-16

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

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.

15.
arXiv (math.PR) 2026-06-18

On two overlooked stick-breaking constructions of the normalized inverse Gaussian process

arXiv:2606.19306v1 Announce Type: new Abstract: We shed light on two alternative stick-breaking constructions of the normalized inverse Gaussian (NIG) random discrete distribution which appear to have been overlooked so far in the Bayesian nonparametric setting. The first is derived from a result in Aldous and Pitman (1998) for the conditional Brownian excursion partition, mixing over the local time at zero up to time one. The second arises as a particular case of a result in James (2013) for priors obtained by a random spatial and temporal change of the normalized generalized Gamma subordinator. Both constructions are in terms of straightforward transformations of standard random variables and can be easily generalized to provide the stick-breaking construction of any element, respectively, in a) the family of mixed Poisson-Kingman models driven by the $1/2$ stable Lévy measure and b) the family of Poisson-Gamma processes driven by the Inverse Gaussian subordinator.

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

FacProcessTwin: An LLM-Based System for Process Twin Development

arXiv:2606.17666v1 Announce Type: cross Abstract: Process twins provide real-time representations of entire production processes. By capturing how process steps interact, rather than monitoring a single machine in isolation as an asset-based digital twin does, they have the potential to drive efficiency gains across the whole process. However, developing a process twin is costly. It requires accurately modelling the entire production process: its process steps, the equipment and product-specific settings each step uses, and its process variations. The resulting model must then be bound to live operational data. We present FacProcessTwin, a system that leverages a large language model (LLM) to reduce this development time, building a process twin from a plant's process documentation and natural-language input from an operator. FacProcessTwin generates this complete process model and then automatically binds its process steps to live operational data. The generated model and its data bindings are rendered as an interactive process diagram through which manufacturing personnel can monitor and correct the system's autonomous decisions, such as resolving uncertainty at safety-critical binding steps. We evaluate FacProcessTwin through a real-world case study of an Australian food manufacturer, covering 16 production process flows that span chilled, frozen, and aseptic shelf-stable product categories and include process variations within the same product. The results show that FacProcessTwin generates these process models accurately (a mean F1 of 95.2% against ground truth) and builds each twin in roughly a sixth of the manual time. Its human-in-the-loop governance then keeps the safety-critical bindings correct: at ambiguous tags where a single-pass baseline silently mis-binds 75.0% of the time, FacProcessTwin defers to the operator and mis-binds none.

17.
arXiv (CS.AI) 2026-06-12

HD-Prot: A Protein Language Model for Joint Sequence-Structure Modeling with Continuous Structure Tokens

arXiv:2512.15133v3 Announce Type: replace-cross Abstract: Proteins inherently possess a consistent sequence-structure duality. The abundance of protein sequence data, which can be readily represented as discrete tokens, has driven fruitful developments in protein language models (pLMs). A key remaining challenge, however, is how to effectively integrate continuous structural knowledge into pLMs. Current methods often discretize protein structures to accommodate the language modeling framework, which inevitably results in the loss of fine-grained information and limits the performance potential of multimodal pLMs. In this paper, we argue that such concerns can be circumvented: a sequence-based pLM can be extended to incorporate the structure modality through continuous tokens, i.e., high-fidelity protein structure latents that avoid vector quantization. Specifically, we propose a hybrid diffusion protein language model, HD-Prot, which embeds a continuous-valued diffusion head atop a discrete pLM, enabling seamless operation with both discrete and continuous tokens for joint sequence-structure modeling. It captures inter-token dependencies across modalities through a unified absorbing diffusion process, and estimates per-token distributions via categorical prediction for sequences and continuous diffusion for structures. Extensive results demonstrate that HD-Prot achieves competitive performance in unconditional sequence-structure co-generation, motif-scaffolding, protein structure prediction, and inverse folding tasks. Furthermore, our method can perform on par with state-of-the-art multimodal pLMs, despite being developed under limited computational resources (i.e., less than one-tenth the budget for modality extension fine-tuning). It highlights the viability of simultaneously estimating categorical and continuous distributions within a unified language model architecture, offering a promising alternative direction for multimodal pLMs.

18.
arXiv (quant-ph) 2026-06-19

Multi-objective design of photon blockade for bright single-photon sources

arXiv:2606.20160v1 Announce Type: new Abstract: High-quality single-photon sources, realized through saturable emitters, photon blockade, or heralded pair generation, are indispensable building blocks for photonic quantum platforms. Although these mechanisms suppress multiphoton emission through distinct principles typically captured by analytical models, their practical implementation is constrained by conflicting requirements for purity, brightness, and indistinguishability, which must be balanced within high-dimensional design landscapes. Here, we propose a computational framework for optimizing competing metrics of single-photon sources. Building on a Liouville-space adjoint formulation that efficiently evaluates multiple objectives in Markovian open quantum systems, we develop a Jacobian-based update, which ensures first-order monotonic reduction of multi-objective costs. By incorporating simulated annealing to escape gradient-vanishing plateaus, our framework achieves a design success rate of nearly 60 % for photon blockade with g2(0) smaller than 0.1 and theoretically bounded brightness across a broad parameter space, without any analytical guidance. This framework provides a general recipe for multi-objective design of open quantum systems.

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

Toward Simultaneously Optimal Regret in U-Calibration

arXiv:2606.18527v1 Announce Type: cross Abstract: U-calibration studies online forecasting algorithms whose predictions can be consumed by any unknown downstream agent, guaranteeing sublinear regret simultaneously for all proper loss functions. Existing U-calibration algorithms achieve worst-case optimal $O(\sqrt{T})$ regret for every bounded proper loss, but they fail to adapt to easier losses: as we show, even for smooth losses such as squared loss, they incur $\Omega(\sqrt{T})$ regret instead of the optimal $O(\log T)$ regret. In this work, we show that this limitation is not inherent. Specifically, we design a single forecast algorithm that simultaneously achieves $\tilde O(\sqrt{T})$ regret for every bounded proper loss and $O(\log T)$ regret for every bounded smooth proper loss. More generally, our algorithm also attains logarithmic regret for losses that are smooth relative to the log-barrier, which include several non-Lipschitz examples. Our approach is based on a novel variant of Follow-the-Perturbed-Leader (FTPL) in which perturbations are applied directly in the prediction space using self-concordant noise. The resulting analysis also departs substantially from prior FTPL analyses due to the complex nature of this noise and may be of independent interest.

20.
arXiv (CS.CL) 2026-06-11

Vector Quantized Latent Concepts: A Scalable Alternative to Clustering-Based Concept Discovery

Large language models (LLMs) encode rich semantic information in their hidden states, yet it remains difficult to understand what information these internal representations capture. Latent concepts extracted from hidden states offer a promising direction for interpreting LLMs, but existing clustering-based methods face a trade-off: hierarchical clustering produces coherent concepts but is limited to small datasets due to its quadratic memory cost, while K-Means scales efficiently but may yield less semantically coherent concepts. We propose Vector Quantized Latent Concept (VQLC), a discrete concept learning framework that learns a codebook of latent concepts on frozen hidden states. Across 12 dataset-model settings, VQLC stays close to K-Means in computational cost, scales better than hierarchical clustering, and remains competitive in faithfulness, with the clearest gains on decoder-only models. LLMs-based evaluation, qualitative analysis, and a Sparse Autoencoder (SAE) comparison demonstrate that the learned concepts are interpretable and task-relevant.

21.
arXiv (CS.CV) 2026-06-11

Semantic search for 100M+ galaxy images using AI-generated captions

Finding scientifically interesting phenomena through slow manual labeling campaigns severely limits our ability to explore the billions of galaxy images produced by telescopes. In this work, we develop a pipeline to create a semantic search engine from completely unlabeled image data. Our method leverages Vision-Language Models (VLMs) to generate descriptions for galaxy images, then contrastively aligns a pre-trained astronomy foundation model with these embedded descriptions to produce searchable embeddings at scale. We find that current VLMs provide descriptions that are sufficiently informative to train a semantic search model that outperforms direct image similarity search. Our model, AION-Search, achieves state-of-the-art zero-shot performance on finding rare phenomena despite training on randomly selected images with no deliberate curation for rare cases. Furthermore, we introduce a VLM-based re-ranking method that nearly doubles the recall for our most challenging targets in the top-100 results. For the first time, AION-Search enables flexible semantic search for over 100 million galaxy images, enabling discovery from previously infeasible searches, including the identification of 36 new extragalactic stellar stream candidates. More broadly, our work provides an approach for making large, unlabeled scientific image archives semantically searchable, expanding data exploration capabilities in fields from Earth observation to microscopy. The code, data, and app are publicly available at https://github.com/NolanKoblischke/AION-Search

22.
arXiv (CS.LG) 2026-06-15

On the Influence of the Feature Computation Budget on Per-Instance Algorithm Selection for Black-Box Optimization

arXiv:2605.04954v2 Announce Type: replace-cross Abstract: Per-instance algorithm selection (PIAS) takes advantage of complementarity between a set of algorithms by deciding which algorithm to run on a given instance. This decision is based on features of the instances, which, in the context of black-box optimization (BBO), require a part of the optimization budget to be computed. This raises two questions: (a) from which fraction of the budget spent on feature computation does PIAS become worth it for BBO, and (b) which fraction of the budget optimizes the tradeoff between feature accuracy and PIAS performance. To this end, we perform a broad study where PIAS with varying sampling budgets for feature computation is compared to the single best algorithm on a broad range of algorithm selection scenarios. These scenarios consist of two portfolio sizes, three problem sets, 4 dimensionalities, and 10 target budgets. We find that PIAS is viable for the majority of tested scenarios, even when as much as a quarter of the total budget is spent on feature computation. The tradeoff for the fraction of the budget spent on feature computation to maximize the benefit of PIAS is highly dependent on the specific AS scenario. Further, on average 20 percent of PIAS loss to the virtual best solver is explained by the budget spent on feature computation, highlighting the importance of properly accounting for the feature budget.

23.
arXiv (CS.LG) 2026-06-15

A General Framework for Decision Trees via Bregman Divergences

arXiv:2606.13984v1 Announce Type: cross Abstract: Decision trees are one of the fundamental tools in statistical learning due to their interpretability, flexibility, and their ability to adapt to nonlinear structures. Among them, the Classification and Regression Trees, introduced by Breiman, Friedman, Olshen, and Stone in 1984, became one of the most influential algorithms and remains one of the most widely used methods for classification and regression problems. On the other hand, Bregman divergences, introduced by Lev Bregman in 1967 in the context of convex optimization, provide a broad family of loss functions that naturally generalize the squared Euclidean distance. This family includes, among others, the Kullback-Leibler divergence, the Poisson divergence, and the Itakura-Saito divergence, as well as several losses associated with distributions belonging to the exponential family. Moreover, Bregman divergences possess a rich geometric structure and deep connections with convex analysis and information geometry. In this work, we propose a generalization of the CART paradigm based on Bregman divergences, thereby obtaining a broader family of decision trees adapted to different statistical models and underlying geometries. Although algorithms such as CART or classical implementations such as rpart incorporate different impurity criteria, these are usually introduced in an ad hoc manner for each specific model. In contrast, the Bregman divergence approach provides a unified framework that allows these criteria to be derived and interpreted from common convex and geometric principles. Beyond the algorithmic construction, we also investigate theoretical properties of these trees. In particular, we study how properties of the generating convex function – such as strong convexity or smoothness – influence impurity gains between parent and child nodes, as well as stability and consistency properties of the estimator.

24.
PLOS Computational Biology 2026-06-18

A comparison of contact patterns derived from the population structure in agent-based models and empirical contact survey data

作者:

by Janik Suer, Johannes Ponge, Michael Brüggemann, Jan Pablo Burgard, Vitaly Belik, Bernd Hellingrath, Alejandra Rincón Hidalgo, Andrzej K. Jarynowski, Richard Pastor, Huynh Thi Phuong, Steven Schulz, Ashish Thampi, Chao Xu, Marlli Zambrano, Rafael Mikolajczyk, André Karch, Veronika K. Jaeger, on behalf of the OptimAgent Consortium Agent-based models (ABMs) are powerful tools for simulating disease spread, relying on individual-level interaction rules from which emergent dynamics arise. An important component in ABMs is contact behaviour. To reduce computational complexity, contact behaviour in ABMs is often assumed as random mixing within structurally defined settings (as, e.g., workplaces). with setting composition typically based on empirical data such as census information. However, the validity of this approach to represent contacts remains unclear. To address this gap, we compare the contact structure derived through this approach in a large-scale ABM with empirical contact survey data with respect to age contact matrices for households, schools, workplaces, all remaining contact settings, and all contacts combined (based on difference matrices and sum of squared errors (SSE)). Our results demonstrate that random mixing in settings with known age compositions like households (SSE:0.7(95%CI0.4–0.9)), schools (SSE:0.7(95%CI:0.3–1.1)) and workplaces (SSE:0.5(95%CI:0.2-0.7)), captures basic interaction patterns but fails to account for age-related variation in contact numbers. The largest differences arise for contacts outside these settings (SSE:3.8(95%CI:1.2–6.5)), as ABMs typically use random regional contacts that do not capture age-structured behaviour observed in contact surveys. Applying contact matrices from both approaches to an age-structured compartmental model, leads to noticeable differences in simulated epidemic outcomes regarding reproduction numbers and spreading dynamics between age groups. Our results suggest that naïve approaches to represent contact behaviour in ABMs based on population structure can be valid in settings with defined age-structures while settings with low a priori structure require more advanced methods to represent contact behaviour observed in contact surveys.

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

Understanding the Rejection of Fixes Generated by Agentic Pull Requests – Insights from the AIDev Dataset

arXiv:2606.13468v1 Announce Type: cross Abstract: AI coding agents are increasingly used to generate pull requests (PRs) that propose code fixes in software projects. From a first exploration of the AIDev dataset, we find that 46.41\% of the fixes proposed by the agents Copilot, Devin, Cursor, and Claude are rejected. This represents a significant amount of wasted resources that require human reviews, verifications, and running tests and validations for fixes that are merely discarded. Our goal in this paper is to understand the failure modes of AI-agents, an understanding that is crucial for better integrating AI-agents as efficient teammates. In this paper, we conduct a qualitative study on a representative sample of 306 non-merged pull requests created or co-authored by the agents mentioned earlier, followed by a quantitative analysis of the reasons for rejection. Our qualitative findings identify 14 reasons divided into four high-level categories for rejecting AI-agent fixes. We observe that developers can reject fixes due to fixes whose implementation is incorrect (e.g., incomplete, wrong approach), fixes that do not pass the continuous integration (CI) pipelines and fail tests, fixes for which the agent is unable to perform the implementation (e.g., no code generated, sessions lost), and fixes whose priority is low. Our results shed light on the importance of better guiding the model at these levels: (1) proposing hints about the approach to follow for fixing an issue, (2) outlining constraints or limitations regarding the approaches that should not be taken, and (3) instructing the agent on how to validate the implementation through CI pipelines and without introducing a breaking change. Our results suggest the need for good prioritization of tasks so that generated fixes do not lead to wasted human review efforts or wasted agent resources (e.g., tokens, compute, or allowed number of requests).