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01.
arXiv (CS.LG) 2026-06-11

A prior-free blind detection of information leakage from model predictions

arXiv:2606.11267v1 Announce Type: new Abstract: Data leakage – contamination of a model with information unavailable at baseline – is the dominant reproducibility failure in machine-learning-based science, yet detection tools require training code, external data, or domain expertise. None operates on the artifact an auditor most often holds: the model's output. We ask what can be decided about leakage from predictions and outcomes alone. We give a decision-theoretic framework in which leakage diagnostics are functionals of the predicted-risk/outcome law, parameterized by a threshold-weighting linked to proper scoring rules and decision-curve analysis. We prove a sharp impossibility: a recalibrated leak matching an honest model's calibration and discrimination is indistinguishable from honest performance by any function of the predictions, so the broad class is detectable only against an externally supplied ceiling on achievable discrimination. We then prove what leakage cannot hide: a near-deterministic subgroup – the signature of a near-label leak – produces a sustained unit-purity head that no legitimate predictor of a non-deterministic outcome can manufacture, yielding a prior-free test. These results organize leakage into a trichotomy – miscalibrated, broad-calibrated, and deterministic – each with a matched detector and failure mode. We validate on UK Biobank using time-windowed comorbidity leakage with known, graded severity, measuring a detection floor of $\Delta\cstar \approx 0.007$ on this endpoint, below which residual leakage is undetectable from output and too small to alter conclusions. The numerical floor is cohort- and endpoint-specific; the structural lesson is general: output-only detection fails where residual leakage is indistinguishable from an honestly stronger predictor. The test returns a verdict on a prediction vector in under a second on commodity hardware.

02.
arXiv (CS.CV) 2026-06-12

GeoWorld-VLM: Geometry from World Models for Vision-Language Models

Modern Vision-Language Models (VLMs) achieve strong semantic recognition, yet remain brittle on elementary spatial relations such as left of, on, behind, and between. One cause of this failure arises before language reasoning begins: the visual pathway may compress or discard critical 3D structural cues during feature extraction, so the language model receives image representations that are already insufficient for reliable spatial judgment. We introduce GeoWorld-VLM, a VLM-side distillation framework that transfers geometric structure from frozen camera-conditioned video world models into VLMs. GeoWorld-VLM fine-tunes only the image encoder and multimodal projector, aligning post-projector image features with intermediate world-model representations while leaving the main backbone frozen. Given images, a prompt, and a sampled camera trajectory, the world-model teacher converts static visual input into a synthetic multi-view spatial signal. Training combines spatial answer supervision, teacher-student feature alignment, and a preservation anchor to the original VLM. Since the language model remains frozen, GeoWorld-VLM preserves the original model's linguistic capabilities while attributing spatial improvements to the enhanced visual pathway. To evaluate the effectiveness and generality of the proposed method, we apply GeoWorld-VLM to two distinct VLM architectures and observe consistent improvements across both backbones. GeoWorld-VLM improves performance by approximately 4 percent on both the What'sUp and VSR benchmarks, suggesting that world-model-guided visual alignment generalizes across model structures and spatial reasoning datasets.

03.
arXiv (CS.LG) 2026-06-18

ThousandWorlds: A benchmark for climate emulation of potentially habitable exoplanets

arXiv:2606.18338v1 Announce Type: new Abstract: The search for life beyond Earth will depend on detecting faint signatures in the atmospheres of potentially habitable exoplanets. Interpreting those signatures requires understanding the host planet's climate: the same molecule may signal life on one planet and abiotic chemistry on another. Global climate models (GCMs) provide this understanding, but individual runs can require up to millions of core-hours and substantial domain expert time. Machine-learning emulators could remove this bottleneck, but progress has been limited by the absence of a curated, multi-model exoclimate dataset. We introduce ThousandWorlds, an ML-ready benchmark for exoclimate emulation and for the broader regime of low-data, multi-simulator, parameter-to-field regression. The dataset contains approximately 1800 simulations from five GCMs, mapping eight planet parameters to 3D atmospheric fields including temperature, humidity, winds, clouds, and radiation. Three nested subsets define progressively harder challenges: single-simulator regression, multi-simulator regression with complete observations, and multi-simulator regression with structured missingness. We propose two evaluation protocols: one for ranking methods, and one that measures performance relative to the disagreement between GCMs themselves. We evaluate seven baselines spanning simple methods, deep learning, and Gaussian processes. GP-based methods perform best, suggesting that ThousandWorlds exposes a regime where off-the-shelf deep learning does not yet succeed. Data: https://doi.org/10.57967/hf/8695. Code: https://github.com/edstevenson/ThousandWorlds.

04.
arXiv (CS.AI) 2026-06-17

SEAGym: An Evaluation Environment for Self-Evolving LLM Agents

arXiv:2606.17546v1 Announce Type: new Abstract: Self-evolving LLM-based agents improve mainly by changing their agent harness: the structured execution layer around a base model, including prompts, memory, tools, middleware, runtime state, and the model-tool interaction loop. Existing evaluations often reduce this process to isolated task scores or a single sequential curve, obscuring whether an update produces reusable improvement, overfits recent tasks, increases cost, or harms older behavior. We introduce SEAGym, an evaluation environment for measuring agent harness updates across training, validation, test, replay, and cost records. SEAGym turns Harbor-compatible benchmarks into dynamic self-evolution task sources with train batches, frozen update-validation, held-out ID and OOD transfer views, replay diagnostics, and saved snapshot and metric records. Instantiating SEAGym on Terminal-Bench 2.0 and HLE, we compare ACE, TF-GRPO, and AHE under a shared epoch/batch protocol. The results show that these evaluation views provide complementary signals about the evolution process: frequent updates may fail to improve held-out performance, useful intermediate snapshots may collapse later, and source diversity and model backend can affect harness reliability.

05.
arXiv (CS.LG) 2026-06-19

MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery

arXiv:2606.19624v1 Announce Type: new Abstract: Reliable benchmarking is critical for developing machine learning models for tandem mass spectrometry (MS/MS) based molecule discovery. Subtle issues in experimental design and model evaluation procedures can degrade the trustworthiness of such benchmarks and lead to erroneous conclusions. We conduct a thorough review of model evaluation issues in the recent MS/MS machine learning literature, using the standard MassSpecGym benchmark suite as a case study to illustrate the impact of these issues. We find evaluation issues in at least 17 of 26 papers reporting MassSpecGym benchmark results in the first year of its adoption. We isolate three classes of failures: (i) data leakage, (ii) shortcut learning, and (iii) implementation bugs and metric divergence. Through extensive experimentation and code replication, we quantify the impact of these issues and show how they corrupt the evaluation standards MassSpecGym was designed to enforce. We distill our findings into recommendations generalizable to MS/MS challenges, benchmarks, and custom evaluation setups. We also release MassSpecGym v1.5, an implementation of our recommendations in the MassSpecGym benchmarking suite which addresses the failure modes identified in this audit. MassSpecGym v1.5 is publicly available at https://github.com/pluskal-lab/MassSpecGym.

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

Adaptive Kernel Density Estimation with Pre-training

arXiv:2605.13092v2 Announce Type: replace-cross Abstract: Density estimation in high-dimensional settings is an important and challenging statistical problem.Traditional methods based on kernel smoothing are inefficient in high dimensions due to the difficulties in specifying appropriate location-adaptive kernels. In this work, we introduce pre-training, a key idea behind many cutting-edge AI technologies, to the context of non-parametric density estimation. By establishing a pre-trained neural network that can recommend an appropriate location-adaptive kernel for each sample point, efficient density estimation with adaptive kernels is achieved in high dimensions. A wide range of numerical experiments show that this strategy is highly effective for improving density-estimation accuracy, when the target distribution is close to the distribution family for pre-training. When the target distribution is substantially different from the pre-training distribution family, the benefit from the proposed pre-training strategy may be diluted, but can be reactivated by an additional fine-tuning procedure.

07.
arXiv (quant-ph) 2026-06-16

A complexity theory for non-local quantum computation

arXiv:2505.23893v2 Announce Type: replace Abstract: Non-local quantum computation (NLQC) replaces a local interaction between two systems with a single round of communication and shared entanglement. Despite many partial results, it is known that a characterization of entanglement cost in at least certain NLQC tasks would imply significant breakthroughs in complexity theory. Here, we avoid these obstructions and take an indirect approach to understanding resource requirements in NLQC, which mimics the approach used by complexity theorists: we study the relative hardness of different NLQC tasks by identifying resource efficient reductions between them. Most significantly, we prove that $f$-measure and $f$-route, the two best studied NLQC tasks, are in fact equivalent under $O(1)$ overhead reductions. This result simplifies many existing proofs in the literature and extends several new properties to $f$-measure. For instance, we obtain sub-exponential upper bounds on $f$-measure for all functions, and efficient protocols for functions in the complexity class $\mathsf{Mod}_k\mathsf{L}$. Beyond this, we study a number of other examples of NLQC tasks and their relationships.

08.
arXiv (CS.CL) 2026-06-12

Operadic consistency: a label-free signal for compositional reasoning failures in LLMs

Detecting LLM reasoning failures at inference time without ground-truth labels has motivated a wide range of confidence baselines, including self-consistency, semantic entropy, and P(True), built on within-question sampling and self-evaluation. Operad theory, the formalism for systems built by iterated substitution, suggests a complementary diagnostic: a model's direct answer to a compositional query should agree with the answer it produces by composing a stated decomposition of the same query. We instantiate this idea as operadic consistency (OC), a per-question signal. Across twelve instruction-tuned LLMs (4B to 671B parameters, open-weights and closed-source) on four multi-hop QA datasets, OC is strongly correlated with accuracy on every dataset (Pearson $r \in [0.86, 0.94]$, all $p \leq 0.0004$), and is the only signal we evaluate with $r \geq 0.85$ uniformly across all four datasets. Chain-of-thought self-consistency (CoT-SC; Wang et al., 2023) matches OC on HotpotQA and DROP ($r = 0.93, 0.87$) but drops to $r \approx 0.45$ on MuSiQue and StrategyQA. At the per-question level, OC contributes information beyond CoT-SC and semantic entropy on every dataset (cluster-robust $p \leq 10^{-16}$ for the OC coefficient), and the conclusion is robust to additionally controlling for constructed decomposition-aware baselines ($p \leq 10^{-13}$). The same signal yields selective-prediction improvements (accuracy at fixed coverage) over a tuned CoT-SC baseline at the equal-cost $K = 3$ budget (AUARC lifts of +0.086 to +0.096 and AUROC lifts of +0.092 to +0.164; 95% CIs exclude zero on every cell). On five frontier thinking models, where the decomposition is extracted from the model's own chain of thought, the same equal-cost comparison gives positive selective-prediction point-estimate lift on all 16 (dataset, budget, metric) cells tested, with 95% CIs excluding zero on 12 of the 16.

09.
arXiv (CS.LG) 2026-06-16

Online Realizable Regression and Applications for ReLU Networks

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

10.
arXiv (CS.CL) 2026-06-16

MedSynth: Realistic, Synthetic Medical Dialogue-Note Pairs

Physicians spend significant time documenting clinical encounters, a burden that contributes to professional burnout. To address this, robust automation tools for medical documentation are crucial. We introduce MedSynth – a novel dataset of synthetic medical dialogues and notes designed to advance the Dialogue-to-Note (Dial-2-Note) and Note-to-Dialogue (Note-2-Dial) tasks. Informed by an extensive analysis of disease distributions, this dataset includes over 10,000 dialogue-note pairs covering over 2000 ICD-10 codes. We demonstrate that our dataset markedly enhances the performance of models in generating medical notes from dialogues, and dialogues from medical notes. The dataset provides a valuable resource in a field where open-access, privacy-compliant, and diverse training data are scarce. Code is available at https://github.com/ahmadrezarm/MedSynth/tree/main and the dataset is available at https://huggingface.co/datasets/Ahmad0067/MedSynth.

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

HLS-GPT: A Generative Pretrained Transformer (GPT) for Continental-Scale NASA Harmonized Landsat and Sentinel-2 (HLS) Reflectance Reconstruction Across All Bands on Arbitrary Dates

Recent deep learning methods for Landsat and Sentinel-2 reflectance time series reconstruction remain limited by restricted spectral coverage, limited geographic scalability, or patch-based designs with short temporal contexts. We present HLS-GPT, a large-scale generative pretrained Transformer model for reconstructing NASA Harmonized Landsat Sentinel-2 30 m surface reflectance for all bands, any date, and any pixel location. HLS-GPT uses a hierarchical Transformer architecture to handle the different spectral band configurations of Landsat and Sentinel-2 and operates on single-pixel 12-month time series. To capture geographic and seasonal variability, the model was trained with nine years of HLS time series from more than 0.25 million training pixels across the conterminous United States. A random cropping and masking strategy extracts 12-month periods with varying start dates across epochs, masks 50% of valid observations, and trains the model to reconstruct the masked reflectance values from the remaining observations. Evaluation using more than 62,000 independent test pixels shows robust reconstruction under diverse land surface conditions, including complex crop phenology and sparse, irregular observations. Leave-one-observation-out evaluation achieved reconstruction RMSE below 0.026 for all HLS spectral bands, with relative RMSE below 35% for visible bands and below 13% for other bands. Red-edge band errors were comparable to red and near-infrared errors despite the absence of red-edge bands on Landsat. Sensitivity analyses that randomly masked 10% to 90% of test observations showed only modest degradation when 10% to 50% of observations were masked, with all-band RMSE below 0.028. Image reconstruction over nine independent 109 by 109 km CONUS HLS tiles further demonstrates that HLS-GPT outperforms two conventional methods and the NASA-IBM Prithvi model.

12.
arXiv (CS.LG) 2026-06-19

Reinforcement Twinning for Hybrid Control of Flapping-Wing Drones

arXiv:2505.18201v2 Announce Type: replace-cross Abstract: Controlling flapping-wing drones requires controllers that handle time-varying, nonlinear, underactuated dynamics from incomplete, noisy sensor data. Recent advances in artificial intelligence (AI), particularly reinforcement learning (RL), have opened new perspectives for addressing such complex control problems through data-driven policy optimization from interaction with the environment. Yet purely data-driven methods are sample-inefficient, demanding extensive, sometimes unsafe exploration, especially without guiding physical models. This motivates hybrid AI-physics frameworks. This article proposes a hybrid model-free/model-based flight-control approach using the reinforcement twinning algorithm. The model-based (MB) component uses an adjoint formulation and an adaptive digital twin continuously identified from live trajectories; the model-free (MF) component uses RL. The two agents share knowledge via transfer learning, imitation learning, and shared experience between the real environment and the digital twin, coordinated by a policy referee that selects which agent acts in reality based on digital-twin performance and a real-to-virtual consistency ratio. The framework is evaluated for the longitudinal control of a flapping-wing drone, modelled as a nonlinear time-varying system driven by quasi-steady aerodynamic forces. The hybrid strategy is tested under three adaptive-model initializations: (1) offline identification from existing data, (2) random initialization with fully online identification, and (3) offline pre-training with biased parameters followed by online adaptation. In all cases, the hybrid framework improves performance, robustness, and sample efficiency over purely model-free and purely model-based approaches.

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

Model Validation of Agentic AI Systems: A POMDP-Based Framework for Belief-State, Forecast, and Policy Validation

arXiv:2606.17383v1 Announce Type: cross Abstract: Agentic artificial intelligence systems introduce a new class of model risk. Unlike traditional predictive models, autonomous agents continuously acquire information, form beliefs regarding latent states of the environment, generate forecasts, select actions, and adapt their behavior over time. Existing validation methodologies focus primarily on predictive accuracy and therefore provide limited insight into the quality of the underlying decision process. This paper proposes a model validation framework for agentic AI based on Partially Observable Markov Decision Processes (POMDPs). The framework decomposes autonomous decision making into information, beliefs, forecasts, actions, and utility, allowing each component to be validated independently. Large language models (LLMs) are formalized as approximate Bayesian filtering operators, and a model-risk taxonomy is developed encompassing state-space, filtering, forecast, policy, utility-specification, and parameter risks. The model risk validation methodology is demonstrated through a portfolio-management case study in which an agent infers latent market regimes from market and macroeconomic information, generates belief-conditioned forecasts, and constructs portfolios using a Black–Litterman framework. Empirical validation combines performance analysis, belief calibration diagnostics, coverage tests, ablation studies, and parameter-sensitivity analysis. The results indicate that latent-state inference contributes independently to decision quality and that the principal conclusions remain robust across a broad range of parameter values. The principal contribution of the paper is a practical framework for extending established model risk management concepts to autonomous AI systems and providing a rigorous foundation for their validation, governance, and monitoring.

14.
arXiv (math.PR) 2026-06-16

A tree-free approach to 3D Yang-Mills Langevin dynamic. Analytic estimates and the existence of a model for a regularity structure

arXiv:2605.14616v2 Announce Type: replace Abstract: Using the multi-index approach to regularity structures due to F. Otto et al., we construct a regularity structure and a model for it associated to the stochastic Langevin equation for the 3D Euclidean Yang-Mills functional. For the model we also obtain global stochastic and global pointwise weighted Besov type estimates which hold almost surely. The model is defined as a limit of a sequence of smooth models introduced with the help of a mollified noise. When the mollification is removed the sequence converges in a certain topology defined with the help of the stochastic estimates. To obtain these results we develop the multi-index approach for systems of equations with vector-valued white noises. This project is motivated by the problem for constructing 3D Euclidean Yang-Mills measure and by the earlier results of the author on the related problem of canonical quantization of the Yang-Mills field on the Minkowski space.

15.
arXiv (CS.CL) 2026-06-18

G-IdiomAlign: A Gloss-Pivoted Benchmark for Cross-Lingual Idiom Alignment

Idioms are difficult to transfer across languages due to their non-compositionality and weak surface-form grounding, making literal mappings unreliable. We present G-IdiomAlign, a gloss-pivoted benchmark where each idiom is anchored by an English gloss from Wiktionary. We further construct a high-confidence reference alignment set for reproducible evaluation. G-IdiomAlign supports two protocols: (1) a controlled Multiple-Choice Idiom Equivalence with typed distractors for error attribution; and (2) a Gloss-Contrastive Generation contrasting No-gloss and With-gloss inputs to isolate the effect of an explicit semantic pivot. Across diverse LLMs, a bias to literal translation is a dominant failure mode, especially when the target is a low-resource language. Glosses consistently improve Gloss-Contrastive Generation under an embedding-based semantic proxy, but performance remains modest, indicating substantial headroom in the open output space. Subsequent analysis on Qwen3-8B further suggests that cross-condition differences are concentrated more in attention heads than in layers, while better With-gloss generations coincide with stronger gloss anchoring.

16.
arXiv (CS.CV) 2026-06-16

Parameter-Efficient Adaptation of SAM 3 for Automated ITV Generation from 4DCT Images

Four-dimensional computed tomography (4DCT) captures the full respiratory cycle of thoracic anatomy, yet current Internal Target Volume contouring workflows process each phase in isolation, discarding temporal coherence and leaving contours vulnerable to phase-specific artifacts. We present a lightweight framework that applies parameter-efficient fine-tuning to the Segment Anything Model 3 (SAM 3) via low-rank adaptation (LoRA) to align its text-prompted segmentation with the medical domain using only seven annotated 3D CT volumes. Furthermore, the framework incorporates a hard negative mining strategy to improve boundary discrimination in low-contrast thoracic regions. At inference, phase-wise predictions are refined through phase-coherent temporal filtering and spatial connectivity analysis. Since respiratory motion is continuous and periodic, genuine anatomy appears in contiguous blocks of phases, whereas transient artifacts appear sporadically and are thus effectively suppressed. Experiments on pulmonary and cardiac structures yield median Dice scores of 0.968 and 0.910 with 95th-percentile Hausdorff distances of 0.998 mm and 2.931 mm, respectively. The proposed framework effectively eliminates the severe false-positive predictions inherent in the zero-shot inference of the unadapted SAM 3. With only seven annotated volumes, the framework retains over 95% of full-data accuracy, and the entire pipeline is trainable on a single consumer-grade GPU, demonstrating a scalable, data-efficient solution for adaptive radiotherapy.

17.
arXiv (CS.CV) 2026-06-15

Enhancing Underwater Light Field Images via Global Geometry-aware Diffusion Process

This work studies the challenging problem of acquiring high-quality underwater images via 4-D light field (LF) imaging. To this end, we propose GeoDiff-LF, a novel diffusion-based framework built upon SD-Turbo to enhance underwater 4-D LF imaging by leveraging its spatial-angular structure. GeoDiff-LF consists of three key adaptations: (1) a modified U-Net architecture with convolutional and attention adapters to model geometric cues, (2) a geometry-guided loss function using tensor decomposition and progressive weighting to regularize global structure, and (3) an optimized sampling strategy with noise prediction to improve efficiency. By integrating diffusion priors and LF geometry, GeoDiff-LF effectively mitigates color distortion in underwater scenes. Extensive experiments demonstrate that our framework outperforms existing methods across both visual fidelity and quantitative performance, advancing the state-of-the-art in enhancing underwater imaging. The code will be publicly available at https://github.com/linlos1234/GeoDiff-LF.

18.
arXiv (quant-ph) 2026-06-16

Quantum Global Variational Learning for Quantum Error Correction

arXiv:2606.08592v2 Announce Type: replace-cross Abstract: Efficient quantum error correction is essential for the advancement of quantum computing. We propose a quantum neural network with a global structure that reduces the number of unitary matrices required in quantum circuits. This approach resulted in a 97% reduction in training time and up to a 25% improvement in the training completion rate, ultimately achieving a 100% success rate in training while surpassing the error correction performance reported in previous studies. In addition, we demonstrated the enhanced robustness of quantum error correction against internal network noise. Moreover, the fidelity of quantum error correction under internal network noise increased by up to 15% due to the reduced computational load.

19.
arXiv (CS.CL) 2026-06-12

Constrained Semantic Decompression in LLMs through Persian Proverb-Conditioned Story Generation

Transforming a dense, abstract proverb into an engaging and morally faithful narrative requires deep cultural understanding and robust semantic grounding. We frame this problem as a constrained semantic decompression task and study proverb-conditioned story generation as a testbed for abstraction-to-realization in large language models (LLMs). Focusing on Persian, we introduce the Proverb Aligned Narrative Dataset (PAND), pairing proverbs with human-written stories and explicit meanings. By a hybrid evaluation framework that combines human-calibrated LLM-as-a-Judge with structural metrics, we analyze model behavior across multiple prompting regimes. Our findings reveal a persistent decompression gap: current LLMs often achieve strong surface-level fluency while failing to faithfully instantiate the underlying moral and causal structure encoded in proverbs. We further show that explicit reasoning and iterative refinement can partially mitigate these failures, suggesting that many decompression errors arise from difficulties in translating abstract meaning into narrative form rather than a complete lack of relevant knowledge. Our proposed task naturally extends to other forms of compressed cultural knowledge.

20.
arXiv (CS.LG) 2026-06-16

Prediction of Runtime Parameters of Parallel Chemistry Applications via Active and Generative Learning

arXiv:2606.16226v1 Announce Type: new Abstract: In this work, we develop two main Machine Learning based approaches to predict the runtime parameters of highly scalable parallel chemistry computations.These approaches employ active and generative learning together with the empirically determined gradient boosted regression tree models chosen among a rich suite of machine learning models. When evaluated on Coupled-Cluster with Singles and Doubles computations, our models achieve a mean absolute error percentage (MAPE) as low as 0.023 and a coefficient of determination as high as 99.9%. Furthermore, when combined with active learning to mitigate the lack of large amounts of training data, our models score a MAPE about 0.2 with 20-25% of the original dataset.

21.
arXiv (CS.LG) 2026-06-18

From Mechanistic to Compositional Interpretability

arXiv:2605.08934v2 Announce Type: replace Abstract: Mechanistic interpretability aims to explain neural model behaviour by reverse-engineering learned computational structure into human-understandable components. Without a formal framework, however, mechanistic explanations cannot be objectively verified, compared, or composed. We introduce compositional interpretability, a category-theoretic framework grounded in the principles of compositionality and minimum description length. Compositional interpretations are pairs of syntactic and semantic mappings that must commute to enforce consistency between a model's decomposition and its observed behaviour. We deconstruct explanation quality into measures of faithfulness and complexity to cast interpretability as a constrained optimisation problem, and introduce compressive refinement to systematically restructure models into simpler parts without altering their function. Finally, we derive a parsimony criterion under which syntactic compression theoretically guarantees more concise, human-aligned explanations. Our framework situates prominent mechanistic methods as subclasses of refinement, and clarifies why their compressibility heuristics tend to align with human interpretability. Our work provides a measurable, optimisable blueprint for automating the discovery and evaluation of mechanistic explanations.

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

GitOfThoughts: Version-Controlled Reasoning and Agent Memory You Can Replay, Diff, and Merge

Large language model (LLM) reasoning is ephemeral: chains of thought vanish with the context window, pruned search branches leave no record, and memory buffers cannot be diffed, merged, or audited. Every other complex software process (code, infrastructure, data, experiments) is version-controlled; reasoning is not. We introduce GitOfThoughts, which stores an agent's reasoning tree as a git repository: every scored thought is a commit, scores are notes, outcomes are tags, and retrieval is "git log" over the agent's own history. This makes reasoning replayable, auditable, and mergeable across agents at near-zero engineering cost. We then ask the harder question: does memory, in any substrate, actually improve accuracy? Across five substrates (none, markdown, vector, graph, git), two benchmarks, two model scales, and pre-registered replications, the answer for novel problems is no. No memory format reliably helps, and a promising early result collapsed under its own pre-registered replication. Memory pays only above what we call the copyability threshold: when the retrieved case is a near-duplicate of the current problem (similarity >~ 0.8), accuracy jumps sharply; below it, nothing. The gain is answer retrieval, not method transfer: a 4.5x larger model doubles the near-duplicate payoff yet still cannot extract a transferable method from a worked example. The only general lever we find is test-time sampling. The case for git-as-substrate is therefore auditability, provenance, and mergeability at accuracy parity. We document a retracted result and a refuted hypothesis to model the evaluation standard we hold ourselves to.

23.
arXiv (CS.CL) 2026-06-17

PromptMN: Pseudo Prompting Language

Prompting has become the primary interface between humans and generative AI, yet many natural language prompts remain fragile: roles, goals, constraints, and expected outputs are often buried in prose or left implicit. In agentic and software development workflows, a misread at the first handoff can propagate through every step, since a significant portion of agent failures stem from context ambiguities rather than model limitations. This paper introduces PromptMN, a pseudo-prompting domain-specific language that annotates natural language with compact, %-prefixed typed directives covering roles, goals, requirements, priorities, constraints, plans, inputs, and outputs. Semantic resolution lets authors write in any order while the model interprets directives by function. PromptMN sits between informal prompting and programming-style pseudocode: structured enough to be inspectable and reusable, yet lightweight enough for analysts, managers, developers, and stakeholders across the software development lifecycle (SDLC). PromptMN also pairs with reverse prompt engineering. Asking a model to restate a desired outcome as PromptMN lets users inspect the inferred roles, goals, constraints, and missing assumptions before acting, reducing repair cycles and yielding a reusable artifact for aligning people and AI tools. PromptMN's feasibility is evaluated across several frontier models, including Claude Fable 5, Claude Opus 4.8, Gemini 3.1 Pro, and GPT-5.5. The models correctly resolved PromptMN instructions, including complex structures such as repetition, conditionals, methods, and a prime-checking task, without fine-tuning. The same vocabulary applies across new codebases, maintenance, and redesign in the SDLC scenarios presented. While large-scale validation remains future work, these early results suggest PromptMN is a practical step toward clearer, more reviewable human-to-AI interaction.

24.
arXiv (CS.CV) 2026-06-19

Neural Events: Discrete Asynchronous Autoencoders for Event-Based Vision

Event cameras capture dynamic scenes with exceptional temporal fidelity by representing them as a continuous stream of microsecond resolution events. Each individual event, however, only carries minimal semantic value, merely signaling a localized brightness change. To derive meaningful signals, downstream algorithms need to quickly integrate cues from a potentially massive torrent of low-information events. Current architectures, however, are easily overwhelmed, struggling to balance capturing fine-grained temporal dynamics and maintaining a manageable data throughput. This paper proposes a framework to re-tokenize event streams into a small set of highly informative neural events, each representing a local spatio-temporal context window with a discrete learnable code. Every time this code flips, a neural event is triggered, yielding a highly compressed data stream. We demonstrate that, across object detection and classification, networks trained on neural events are on par or surpass the performance of state-of-the-art approaches while reducing the event rate by a factor of 2.0.

25.
arXiv (CS.AI) 2026-06-18

A Convex Route to Thermoelasticity: Learning Internal Energy and Dissipation

arXiv:2603.28707v3 Announce Type: replace-cross Abstract: We present a physics-based neural network framework for the discovery of constitutive models in fully coupled thermomechanics. In contrast to classical formulations based on the Helmholtz energy, we adopt the internal energy and a dissipation potential as primary constitutive functions, expressed in terms of deformation and entropy. This choice avoids the need to enforce mixed convexity–concavity conditions and facilitates a consistent incorporation of thermodynamic principles. In this contribution, we focus on materials without preferred directions or internal variables. While the formulation is posed in terms of entropy, the temperature is treated as the independent observable, and the entropy is inferred internally through the constitutive relation, enabling thermodynamically consistent modeling without requiring entropy data. Thermodynamic admissibility of the networks is guaranteed by construction. The internal energy and dissipation potential are represented by input convex neural networks, ensuring convexity and compliance with the second law. Objectivity, material symmetry, and normalization are embedded directly into the architecture through invariant-based representations and zero-anchored formulations. We demonstrate the performance of the proposed framework on synthetic and experimental datasets, including purely thermal problems and fully coupled thermomechanical responses of soft tissues and filled rubbers. The results show that the learned models accurately capture the underlying constitutive behavior. All code, data, and trained models are made publicly available via https://doi.org/10.5281/zenodo.19248596.