arXiv:2605.19631v1 Announce Type: new
Abstract: End-to-end autonomous driving has emerged as a compelling alternative to traditional modular pipelines by directly mapping raw sensor data to driving actions. While recent approaches achieve strong performance on single-domain datasets, their performance degrades significantly when trained jointly across multiple heterogeneous domains. In practice, however, autonomous systems must operate across diverse environments with heterogeneous distributions, including different cities, sensor configurations, and traffic patterns, without domain-specific retraining. This gap highlights a key challenge in multi-domain learning: domain-specific variations across heterogeneous domains introduce conflicting learning signals, driving models toward compromised solutions that are suboptimal across domains. To address this, we propose a trajectory-driven learning paradigm that organizes training around planning trajectories, enabling the model to capture domain-invariant representations of driving intent. Furthermore, we incorporate a world model that predicts future latent features conditioned on ego actions, improving feature consistency and mitigating domain-induced biases. We evaluate our approach on three benchmarks, nuScenes, NAVSIM, and the Waymo end-to-end dataset, and show substantial improvements over existing methods across all domains. Our results demonstrate that a single unified model can be trained on heterogeneous datasets while maintaining strong performance within each domain, highlighting a step toward scalable real-world deployment. We will make our code publicly available.
Science Journals
arXiv:2605.19095v1 Announce Type: new
Abstract: Schedule-Free Learning has shown promise as a practical anytime training method for machine learning, showing success across dozens of standard benchmark problems. However, strong performance for LLM training has only been demonstrated at small scales. We identify a number of fixes necessary to scale up Schedule-Free Learning to larger batch sizes and model sizes, and present a learning-rate-free and schedule-free method (ScheduleFree+) for training large language models which greatly outperforms Warmup-Stable-Decay (WSD) schedules. We also demonstrate that Schedule-Free Learning is most effective for long duration training, and at 1000 tokens per parameter, it outperforms SOTA schedules by 31%. Schedule-Free Learning provides a theoretical foundation for the use of model averaging and checkpoint merging during pretraining.
arXiv:2605.19101v1 Announce Type: new
Abstract: Training general-purpose Audio Large Language Models (ALLMs) across diverse datasets is essential for holistic audio understanding, yet it faces significant challenges due to dataset heterogeneity, which often leads to conflicting gradients and slow convergence. Despite its impact, how to explicitly manage this heterogeneity during training remains underexplored, with current practices relying primarily on uniform mixture. In this work, we analyze multi-dataset AudioQA training from a convergence perspective and propose Grouped Sequential Training (GST). GST strategically organizes datasets into affinity-aware groups and introduces them via a progressive scheduling protocol, effectively balancing the stability of parallel training with the efficiency of sequential optimization. To ensure scalability, we develop gradient-based affinity metrics that capture inter-dataset relationships without the prohibitive cost of empirical transferability estimation. Extensive evaluations on 14 AudioQA datasets spanning speech, music, and environmental sounds demonstrate that GST achieves 30--40\% faster convergence than standard parallel training while maintaining or even surpassing the performance of mix-all training. Our results provide both theoretical insights and a practical, model-agnostic framework for efficient large-scale ALLM optimization.
arXiv:2605.18882v1 Announce Type: new
Abstract: LLM agents exhibit a consistent tendency to over-call, invoking tools even in situations where none is needed. On the When2Call benchmark, six models from three families show high call accuracy but much lower no-call accuracy, leaving overall accuracy in the 55%-70% range. We trace this to an Intrinsic Bias Hypothesis (IBH): the call/no-call decision mapping carries an activation-independent call offset, so the model favors call even at activation parity. Using Sparse Autoencoders (SAEs), we recover behavior-aligned feature bases for the call/no_call decision, reduce them to a signed activation margin, and estimate the offset directly. Across all six models, the model is decision-neutral only when no_call activation outweighs call activation, consistent with IBH. We then causally test IBH with Adaptive Margin-Calibrated Steering (AMCS), a closed-form counter-bias shift along SAE decoder directions. Cancelling the diagnosed offset mitigates over-calling and improves overall accuracy with a negligible drop in call accuracy. Our work recasts over-calling from an empirical phenomenon into a mechanistic object amenable to causal correction. Code is available at https://github.com/SKURA502/agent-sae/.
arXiv:2605.18900v1 Announce Type: cross
Abstract: One of the main causes of death around the globe is malaria. Researchers have sought to develop predictive models for malaria outbreaks based on meteorological data, climate data and the breeding cycle of Plasmodium, the causative agent of malaria. This study predicts the severity of malaria based on environmental and biological factors. A logistic regression model was developed in this study to predict the severity of malaria based on such factors as sickle cell disease, stagnant water, garbage dump, wet lawns, and the use of treated mosquito nets, with an 83.3% accuracy rate. The study was carried out in the Bosomtwe District of Ghana with 417 respondents. It was deduced that although children in the District are highly prone to malaria infection, the severity is very low. The study recommends that not just having a good sample size alone is important during machine learning model development, but also having a good sample representation of the various class labels is equally important.
arXiv:2605.18903v1 Announce Type: new
Abstract: Vision-Language Models in Continual Learning (VLM-CL) aim to continuously adapt to new multimodal tasks while retaining prior knowledge. The emerging paradigm that couples Multimodal Large Language Models (MLLMs) with Reinforcement Learning with Verifiable Rewards (RLVR) calls for a new pattern to guide continual adaptation. Advances in reasoning capability now make it feasible to impose constraints at the reasoning level. We formalize portability, a sample-level measure of how reusable the previous policy's behavior is on a new task, and empirically show that reasoning-level signals remain reliable on out-of-distribution samples while answer-level signals do not. We instantiate this as Reasoning Portability (RP) and propose Reasoning-based Dynamic Balance Continual Learning (RDB-CL), which modulates the per-sample Kullback-Leibler regularization in RLVR according to RP: a tight anchor preserves reusable reasoning on high-RP samples, while a relaxed anchor on low-RP samples permits exploration of new reasoning pathways. Experiments show that RDB-CL consistently outperforms baselines, improving Last accuracy by +12.0% over the vanilla RLVR baseline.
arXiv:2605.18819v1 Announce Type: new
Abstract: Constant Liar (CL), Kriging Believer (KB), and fantasy models are widely used for batch selection in parallel Bayesian Optimization, yet a unified theory explaining their effectiveness and conditions under which they fail has been lacking. We identify efficient conditioning as the key surrogate property the ability to update predictions in closed form when data is augmented. We prove that Gaussian Processes satisfy this requirement, producing provably distinct batch points with separation of order l, and that this holds for any acquisition function monotonically non decreasing in posterior uncertainty (EI, UCB, PI), with qualitatively similar behavior for Thompson Sampling. We unify CL, KB, and fantasy models as instances of a single conditioning mechanism differing only in the lie value distribution, and draw quantitative connections to Local Penalization (LP) and qualitative connections to Determinantal Point Processes (DPPs). To disentangle model structure from optimizer randomness, we introduce the Structural Diversity Diagnostic (SDD), a reusable methodology for testing surrogate compatibility. Experiments on Hartmann6D, Ackley 8D, Levy10D, and SVM hyperparameter tuning validate all theoretical predictions: CL or KBs implicit penalty matches or outperforms explicit LP greedy conditioning achieves convergence on par with joint qEI efficient conditioning extends to Multiquadric RBF networks; and parametric surrogates produce degenerate batches even when fully retrained (random forests), while neural networks regain diversity only at 15x the wall clock cost of GP conditioning. Robustness is confirmed across multiple initial datasets and under observation noise.
arXiv:2603.05910v2 Announce Type: replace
Abstract: LLM-powered tool-calling agents fulfill user requests by interacting with environments, querying data, and invoking tools in a multi-turn process. Yet, most existing benchmarks evaluate these systems under static environment interfaces, with fixed schemas and toolsets, making it difficult to assess how agents behave as environments evolves -- when capabilities are added, reorganized, or deprecated across successive environment versions. In this paper, we study structured environment evolution as a benchmark-construction problem for tool-calling agents. We propose ProEvolve, a graph-based framework that makes environment evolution programmable. At its core, a typed relational graph provides a unified, explicit representation of the environment - data, tools, and schema. Under this formalism, adding, removing, or modifying capabilities are expressed as graph transformations that coherently propagate updates across tools, schemas, and data access. Building on this, ProEvolve supports (1) automatic generation of evolved executable environments through explicit graph transformations, and (2) graph-grounded construction of task sandboxes via subgraph sampling and instantiation. We validate ProEvolve in two tool-calling domains, e-commerce and airline booking, in terms of quality, implementation validity, and failure modes. Finally, we use the generated benchmark as a downstream diagnostic to study how representative agents behave under structured environment evolution.
arXiv:2604.00561v2 Announce Type: replace
Abstract: In this paper, we derive a novel procedure for set-membership estimation of dynamical systems affected by stochastic noise with unbounded support. Employing a bound on the sample covariance matrix, we are able to provide a finite- sample uncertainty set containing the true system parameters with high probability. Our approach can be natively applied to a wide class of nonlinear systems affected by sub-Gaussian noise. Our analysis provides conditions under which the proposed uncertainty set converges to the true system parameters and establishes an upper bound on the convergence rate. The proposed uncertainty set can be used directly for robust controller synthesis with probabilistic stability and performance guarantees. Concluding numerical examples demonstrate the advantages of the proposed formulation over established approaches.
arXiv:2605.16447v2 Announce Type: replace
Abstract: Spatiotemporal forecasting is critical for real-world applications like traffic management, yet capturing reliable interactions remains challenging under noisy and non-stationary conditions. Existing methods primarily rely on historical spatial priors, often failing to account for evolving temporal correlations and suffering from systematic errors. In this work, we propose a nested forecasting framework that couples future macro-level regional trends with micro-level historical observations, enabling top-down guidance from abstract future representations for fine-grained forecasting. Specifically, we employ a spectral clustering-based approach to construct semantically coherent regions, providing both theoretical and empirical evidence that this representation effectively filters systematic noise while preserving essential trends. Building on this, we develop a progressive coarse-to-fine predictor to integrate these representative features into the inference process. This enables the model to leverage trend predictions to anticipate dynamic anomalies, such as periodic offsets, in advance. Furthermore, extensive experiments on multiple high-dimensional datasets demonstrate that our method consistently outperforms state-of-the-art baselines, validating the effectiveness of future macro-guided nested forecasting.
arXiv:2605.19132v1 Announce Type: new
Abstract: The electrocardiogram (ECG) is the gold standard for non-invasive diagnosis of cardiac pathologies and is a fundamental pillar of cardiovascular medicine. Recent progress in deep learning has led to the development of robust automated classifiers that achieve high performance by processing raw physiological signals. However, in clinical practice, diagnosis is rarely based solely on the signal. Cardiologists commonly support their interpretation with the patient's characteristics and the specific data-acquisition context. Despite this, most current algorithms remain restricted to signal-only analysis, failing to integrate technical metadata and demographic variables. This paper proposes Contextual Language-Informed Cardiac pathology classification (CLIC), a multimodal framework that significantly enhances diagnostic precision by encoding these variables through natural language. We demonstrate that translating patient-level contextual data into descriptive text provides an informative anchor that helps the model disambiguate complex physiological patterns. We further investigate the use of Large Language Models to synthesize richer clinical descriptions and observe that, while these generated texts remain competitive, controlled template-based contextual clinical text leads to consistent improvements in downstream classification performance.
arXiv:2507.15698v2 Announce Type: replace
Abstract: Process Reward Models (PRMs) play a central role in evaluating and guiding multi-step reasoning in large language models (LLMs), especially for mathematical problem solving. However, we identify a pervasive length bias in existing PRMs: they tend to assign higher scores to longer reasoning steps, even when the semantic content and logical validity are unchanged. This bias undermines the reliability of reward predictions and leads to overly verbose outputs during inference. To address this issue, we propose CoLD(Counterfactually-Guided Length Debiasing), a unified framework that mitigates length bias through three components: an explicit length-penalty adjustment, a learned bias estimator trained to capture spurious length-related signals, and a joint training strategy that enforces length-invariance in reward predictions. Our approach is grounded in counterfactual reasoning and informed by causal graph analysis. Extensive experiments on MATH500 and GSM-Plus show that CoLD improves accuracy in step selection, and encourages more concise, logically valid reasoning. Furthermore, it consistently improves downstream RL performance and generalizes across domains by mitigating length bias, demonstrating CoLD's strong generalization capability.
arXiv:2605.16712v2 Announce Type: replace
Abstract: Long-context and memory systems usually treat personalization as a recall problem. In practice, many failures occur later, when a system commits: it turns noisy hints into hard constraints, drops rare witnesses, forgets downstream obligations, or answers despite infeasibility. We introduce Contract-Bounded Evidence Activation (CBEA) with Lexicographic Commitment Validation (LCV). CBEA activates a bounded evidence set using typed coverage, tail witnesses, and consequence debt; LCV validates structured commitments before prose and routes infeasible states to repair, abstention, or recontract. Across 360 fixtures and three generation backends, CBEA+LCV reaches zero failures within validator scope at 0.49-0.60 availability over attempted runs. Raw and long-context baselines with the same LCV gate reach zero only at 0.003-0.092. A shadow oracle diagnostic marks the limit: CBEA+LCV recalls 0.012 of uncompiled visible facts, while raw recalls 0.53. The result is a bounded operating point: explicit commitment control and 74-75% lower median input payload, not universal memory dominance.
arXiv:2605.17370v2 Announce Type: replace
Abstract: Cognitive behavioural therapy is widely used to help patients understand and manage psychological distress. It is often delivered through spoken conversation, where therapists attend not only to what patients say, but also to how they say it, because these cues can help therapists decide how to respond and adapt treatment. Progress in building AI systems for CBT remains largely limited to text, partly because most available datasets are text based and shareable spoken CBT data are scarce under ethical and privacy constraints. This creates a blind spot because text based models and evaluations cannot capture the mismatch between the transcript and the patient's voice, even though therapists often rely on this mismatch to understand patient distress. We introduce CBT-Audio, a dataset for evaluating patient distress estimation from spoken CBT sessions with audio language models. CBT-Audio contains 1,802 patient turns from 96 publicly available CBT recordings, with turn-level distress labels validated on an experts-annotated subset. We evaluate 10 open source audio language models under three input conditions, where models receive only patient audio, only the transcript, or both audio and transcript. Our results show that audio can provide useful information beyond text, especially when combined with transcripts. Adding audio to transcript input improves distress estimation over using the transcript alone in 8 of 10 model families, with significant gains in 4, and case studies show the clearest benefit when verbal content and vocal delivery diverge. CBT-Audio makes spoken patient behaviour measurable for AI evaluation in CBT-related tasks and supports future work on audio language models for mental health interaction.
arXiv:2603.17839v3 Announce Type: replace
Abstract: Verbal confidence -- prompting LLMs to state their confidence as a number or category -- is widely used to extract uncertainty estimates from black-box models. However, how LLMs internally generate such scores remains unknown. We address two questions: first, when confidence is computed -- just-in-time when requested, or automatically during answer generation and cached for later retrieval; and second, what verbal confidence represents -- token log-probabilities, or a richer evaluation of answer quality? Focusing on Gemma 3 27B (across TriviaQA, BigMath, and MMLU), Qwen 2.5 7B, and the reasoning model Magistral Small 24B, we provide convergent evidence for cached retrieval. Activation steering, patching, noising, and swap experiments reveal that confidence representations emerge at answer-adjacent positions before appearing at the verbalization site. Attention blocking pinpoints the information flow: confidence is gathered from answer tokens, cached at the first post-answer position, then retrieved for output. Critically, linear probing and variance partitioning reveal that these cached representations explain substantial variance in verbal confidence beyond token log-probabilities, suggesting a richer answer-quality evaluation rather than a simple fluency readout. These findings demonstrate that verbal confidence reflects automatic, sophisticated self-evaluation -- not post-hoc reconstruction -- with implications for understanding metacognition in LLMs and improving calibration.
arXiv:2605.18776v1 Announce Type: new
Abstract: The rapid spread of misinformation on social media highlights the need for robust, automated fact correction frameworks. However, existing works rely on supervised learning from manually annotated claim-evidence pairs, which are scarce and prone to biases, limiting their generalization across domains. Moreover, these methods overlook semantic faithfulness in their correction process. To address these challenges, we propose Mask-to-Correct (M$_2$C), a training-free, inference-only Retrieval Augmented Generation (RAG) based framework that leverages diversity-aware masking to identify erroneous spans of claims and evaluate the faithfulness of corrections using retrieved evidence. However, the effectiveness of RAG heavily depends on the choice of retriever, which may vary across queries. To mitigate this, we further introduce M$_2$C$^+$, an ensemble-based framework that combines corrections across multiple rankers to reduce retrieval bias and improve robustness. Extensive experiments on the benchmark datasets demonstrate that our proposed frameworks consistently outperform all baselines, achieving up to 14% improvement in SARI scores, without using gold evidence.
arXiv:2602.11910v2 Announce Type: replace
Abstract: Audio diffusion models can synthesize high-fidelity music from text, yet achieving fine-grained control over specific musical attributes remains challenging, as their internal mechanisms for representing high-level concepts are poorly understood. In this work, we use activation patching to demonstrate that recent audio diffusion architectures exhibit a semantic bottleneck, where a small, shared subset of consecutive attention layers controls distinct musical concepts, such as the presence of specific instruments, vocals, or genres. Building on this, we systematically evaluate a broad spectrum of steering paradigms, comparing activation steering against prompt-level, score-space, and weight-space interventions, analyzing the interaction between the steering mechanism and the intervention site. Our new benchmark, supported by an extensive user study, demonstrates that localized activation steering establishes a new state-of-the-art in audio concept modulation.
arXiv:2605.20127v1 Announce Type: cross
Abstract: Artificial vision models are often evaluated against the human visual cortex by measuring how accurately their internal representations predict brain responses. However, prediction accuracy alone does not indicate which dimensions of the target brain's response space are recovered. Here, we introduce a unified framework for evaluating both model-brain and brain-brain alignment by identifying the response dimensions recovered by prediction. Using repeated fMRI measurements, we first identify target-brain response dimensions that can be reproducibly predicted across independent trial splits. We then predict target-brain responses from either another subject's brain responses or a vision model's internal representations, and quantify how strongly each of these reproducible response dimensions is recovered. Applying this framework to a subset of the Natural Scenes Dataset, in which eight subjects viewed the same natural images during fMRI, we find that the early-to-intermediate visual-cortex responses contain a low-dimensional set of reproducible dimensions. Brain-to-brain comparisons identify which of these dimensions are consistently recoverable from other subjects' brains, providing a diagnostic human reference rather than only a scalar benchmark. In some cases, pretrained and randomly initialized models achieve similar prediction accuracy while showing distinct recovery profiles across these response dimensions. These results show that prediction accuracy alone can mask model-brain mismatches. By making explicit which reproducible brain response dimensions are recovered by prediction, our framework provides a more diagnostic evaluation of alignment between artificial vision models and the human visual cortex.
arXiv:2603.29092v3 Announce Type: replace
Abstract: Generative video editing has enabled several intuitive editing operations for short video clips that would previously have been difficult to achieve, especially for non-expert editors. Existing methods focus on prescribing an object's 3D or 2D motion trajectory in a video, or on altering the appearance of an object or a scene, while preserving both the video's plausibility and identity. Yet a method to move an object's 3D motion trajectory in a video, i.e., moving an object while preserving its relative 3D motion, is currently still missing. The main challenge lies in obtaining paired video data for this scenario. Previous methods typically rely on clever data generation approaches to construct plausible paired data from unpaired videos, but this approach fails if one of the videos in a pair can not easily be constructed from the other. Instead, we introduce TrajectoryAtlas, a new data generation pipeline for large-scale synthetic paired video data and a video generator TrajectoryMover fine-tuned with this data. We show that this successfully enables generative movement of object trajectories. Project page: https://chhatrekiran.github.io/trajectorymover
arXiv:2605.18795v1 Announce Type: new
Abstract: Low-Rank Adaptation (LoRA) dominates parameter-efficient fine-tuning of large language models, yet most variants target dense architectures. Mixture-of-Experts (MoE) models scale parameters at near-constant per-token compute, and their sparse activation patterns create untapped opportunities for more efficient adaptation. We propose Hot-Experts Layer-level Low-Rank Adaptation (HELLoRA), which attaches LoRA modules only to the most frequently activated experts at each layer. This simple mechanism reduces trainable parameters and adapter-induced FLOPs while improving downstream performance, an effect we attribute to a form of structured regularization that preserves pretrained expert specialization. To stress-test HELLoRA under extreme parameter budgets, we further compose it with LoRI to form HELLoRI, which freezes the up-projection and sparsifies the down-projection. Across three MoE backbones, namely OlMoE-1B-7B, Mixtral-8x7B, and DeepSeekMoE, and three task families covering mathematical reasoning, code generation, and safety alignment, HELLoRA consistently outperforms strong PEFT baselines. Relative to vanilla LoRA on OlMoE, HELLoRA uses 15.7% of the trainable parameters, reduces adapter FLOPs by 38.7%, achieves 1.9x the training throughput, and improves accuracy by 9.2%. On DeepSeekMoE, HELLoRA outperforms LoRA while using only 23.2% of its trainable parameters. These results demonstrate that activation-aware adapter placement is an effective and practical route to scaling PEFT for MoE language models.
arXiv:2605.19869v1 Announce Type: new
Abstract: Construction remains the deadliest industry sector in the United States, with 1,055 fatal worker injuries recorded in 2023, and the majority preventable. Existing monitoring approaches are expensive, require real-time human operators, or address only a narrow subset of violations. This paper presents a passive, end-of-shift construction safety monitoring pipeline processing video from POV body-worn and fixed wall-mounted cameras through a three-stage architecture: (1) fine-tuned YOLO11 for primary PPE and hazard detection, (2) SAM 3 for segmentation refinement and worker deduplication, and (3) Qwen3-VL-8B-Instruct with a method-prompted, persona-scaffolded three-pass adversarial chain-of-thought protocol for compliance verification and hallucination control. The principal contribution is the Stage 3 prompt design: professional persona backstories following the method-actor framing drive an observed 12% precision improvement over single-pass prompting in an informal three-author review of the 12-video Ironsite development corpus, with the largest gains on hallucination-prone violation categories. Structural message isolation enforces observational independence between a generator, discriminator, and reconciliation pass governed by asymmetric rules encoding priors about human observation versus automated detection reliability. The system maps violations to OSHA standards, performs REBA-inspired ergonomic risk scoring from pose keypoints, and produces per-worker safety reports with timestamped evidence. An evaluation harness is released for future reproduction.
arXiv:2605.18793v1 Announce Type: new
Abstract: Accurate spatiotemporal pattern analysis is critical in fields such as urban traffic, meteorology, and public health monitoring. However, existing methods face performance bottlenecks, typically yielding only incremental gains and often exhibiting limited cross-domain transferability. We analyze this bottleneck through spatial and temporal entropy measures, which are used as diagnostic indicators of spatiotemporal complexity mismatch rather than as guarantees that entropy alignment alone yields better forecasting. Empirically, larger mismatch is often accompanied by higher prediction uncertainty, especially under a fixed model-capacity budget. Guided by this diagnostic, we propose a scalable, adaptive framework that harmonizes spatial and temporal feature representations. Spatial dimensionality is compressed via low-rank matrix embedding to preserve essential structure, while an extended temporal horizon captures long-range dependencies and mitigates cumulative errors arising from temporal heterogeneity. Extensive experiments on urban traffic, meteorological, and epidemic datasets demonstrate substantial accuracy gains and broad applicability across the evaluated domains, suggesting that the framework is promising for a wide range of spatiotemporal tasks beyond the current study. The code is available on GitHub at https://github.com/ST-Balance/ST-Balance.
arXiv:2605.18757v1 Announce Type: new
Abstract: We prove that Cypher 25, the graph query language of Neo4j, is Turing-complete. The proof shows that a single RETURN statement using reduce(), CASE expressions, and list comprehensions can simulate any 2-counter machine (Minsky 1967). We address the bounded-step objection via two complementary resolutions and present a third graph-native simulation using quantified path patterns (QPP) with allReduce. All three constructions were verified on a live Neo4j Aura instance.
arXiv:2604.24072v2 Announce Type: replace
Abstract: Migration guides are a form of software documentation that helps developers address breaking changes introduced in library version updates. Prior studies have examined documents such as release notes, API reference manuals, and patch notes. However, research that focuses specifically on migration guides remains limited. Improving the usability and coverage of migration guides is essential for helping developers resolve breaking changes efficiently. Yet, we still lack a clear understanding of how migration guides are currently provided and how developers use them in practice.
To fill this gap, we first investigate whether libraries known to introduce incompatibilities provide migration guides. We then conduct a detailed case study on Log4j, a library that has experienced large-scale breaking updates in the past. We empirically analyze how developers refer to and use the official migration guide in real-world projects. We find that pull request authors most frequently reference the migration guide in the pull request description, and that most references (82.81%) link to the entire guide rather than specific sections. We also find that developers use migration guides not only during major version updates but also during subsequent maintenance tasks, suggesting that the guides serve as a resource throughout the entire migration process.
arXiv:2603.23761v3 Announce Type: replace
Abstract: We apply the recently introduced aperiodic defect model (ADM) to a negatively charged monovacancy in a phosphorene monolayer. In contrast to conventional supercell approaches, the ADM treats a single defect embedded in the true non-defective crystalline mean field thereby avoiding spurious defect-defect interactions and the need for charge corrections. At the same time, it effectively reduces the calculation to a fragment, enabling the use of high-level molecular electronic-structure methods. Converging the Hartree-Fock and correlation contributions to the thermodynamic limit yields a benchmark CCSD(T)/POB-TZVP-rev2 formation energy of 0.81 eV for the negatively charged monovacancy in the (5|9) configuration. The excitation energy to the lowest singlet excited state of this defect at the EOM-CCSD/POB-TZVP-rev2 level is found to be 1.95 eV. Overall, the ADM provides a highly promising route towards quantitatively accurate and systematically improvable descriptions of defects in solids and on surfaces, bridging the gap between solid-state physics and molecular quantum chemistry.