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01.
arXiv (CS.AI) 2026-06-18

What Must Generalist Agents Remember?

arXiv:2606.18746v1 Announce Type: new Abstract: This paper develops a formal account of what generalist agents must store in memory in order to act near-optimally across multiple environments and goals. It shows that when two domains share an observational bottleneck but require incompatible optimal actions, any uniformly near-optimal policy must induce distinct memory distributions at that bottleneck. The result yields a separation theorem: sufficiently successful agents cannot rely only on current state observations, but must preserve domain-relevant information in memory. The paper further shows that if an agent's memory contains enough information to estimate values for related goals, then that memory can be used to approximately reconstruct the agent's local transition dynamics. Together, these results characterize memory as the substrate that supports domain disambiguation, transition-model reconstruction, and planning for generalist agents.

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

Getting Better at Working With You: Compiling User Corrections into Runtime Enforcement for Coding Agents

Interactive LLM agents are becoming part of daily work, but they do not reliably become easier to work with over time: a correction remembered in one session may still be violated in the next. We study this gap between preference access and preference compliance. In tasks derived from anonymized real-user friction cases, Mem0 memory still leaves 57.5% of applicable preference checks violated. We introduce Test-time Rule Acquisition and Compiled Enforcement (TRACE), a drop-in skill-layer pipeline for coding-agent runtimes that mines user corrections, rewrites them as atomic rules, and compiles them into runtime checks that must pass before an agent completes future tasks. Unlike runtime checks written ahead of time by developers, TRACE skills come from the user's own chat corrections. We evaluate TRACE with simulated user-in-the-loop experiments on ClawArena coding-agent tasks and MemoryArena-derived memory-intensive tasks. On ClawArena, TRACE reduces held-out preference violation from 100.0% to 37.6% on in-distribution tasks and from 100.0% to 2.0% on out-of-distribution tasks. On MemoryArena-derived tasks, TRACE reduces in-distribution violation from 100.0% to 60.5% while matching or exceeding the strongest memory baseline on task pass. These results suggest that compiling corrections into runtime enforcement can address a repeated-friction failure mode that memory alone does not reliably solve, reducing the need for users to restate the same correction across future sessions. Experiment code is available at https://github.com/YujunZhou/TRACE_exp, and the deployable skill is available at https://github.com/YujunZhou/tellonce.

03.
arXiv (CS.CV) 2026-06-19

FlowBender: Feedback-Aware Training for Self-Correcting Conditional Flows

Conditional diffusion and flow models routinely fail to satisfy the very constraints that define their task. For instance, a depth-conditioned model often produces images whose re-extracted depth disagrees with the input, even though the forward operator–the depth predictor defining the constraint–is available during both training and inference. Existing approaches generally fall into two categories: supervised models that treat the conditioning signal as a static cue and ignore alignment information at inference, and guidance-based methods that consult it through hand-tuned linear updates, typically trading fidelity to the condition against the plausibility of the generated sample. We argue that the fundamental gap in both paradigms is that the model is never trained to utilize its own alignment error. We introduce FlowBender, a closed-loop framework that treats this error as a first-class input, training the network to learn a correction policy conditioned on inference-time feedback. At each step, an unguided look-ahead pass estimates the clean signal, a task-specific deviation is computed via the forward operator, and a refinement pass consumes this signal to produce a corrected velocity. We propose several variants of FlowBender, including a gradient-based formulation for differentiable operators and a zero-order variant for non-differentiable settings such as JPEG compression. For efficient sampling, we introduce a prior-step shortcut that enables closed-loop correction at a minimal additional computational cost. Across image-to-image translation, restoration, and 3D mesh texturing, FlowBender consistently outperforms standard supervised baselines, alignment-loss-augmented training, and state-of-the-art inference-time guidance, improving fidelity and plausibility simultaneously rather than trading them against each other. Project page: https://flow-bender.github.io/

04.
arXiv (CS.CL) 2026-06-19

The ACUTE Protocol: Operationalizing Language Model Activations for Better Calibration, Utility, and Trust

As language models improve and become increasingly deployed to solve a variety of tasks, trustworthiness becomes essential. Calibration is a good proxy for trust: well-calibrated confidence estimates help inform the risk versus reward tradeoff when trusting a specific model output. Unfortunately, even as models improve, they remain poorly calibrated, often biasing towards overconfidence. Additionally, calibration can be gamed: a policy that always predicts the base rate is perfectly calibrated, but completely uninformative. To resolve this, we develop a new metric, expected utility renormalized by the oracle (EURO), that balances calibration and informativeness. We also propose a general-purpose activation-based confidence, utility, and trust estimation protocol (ACUTE) to appropriately adjudicate uncertainty. The ACUTE protocol provides flexible, sample-efficient, and compute-efficient confidence estimators for 3 tasks including multiple choice question answering, tool-calling, and scientific document summarization across 6 models from 4 model families. ACUTE outperforms strong baselines on EURO, while maintaining low calibration error. Taken together, our work shows that equipping LLMs with the ACUTE protocol can improve calibration, utility, and trustworthiness in numerous settings.

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

Tripartite entanglement of remote atomic qubits

arXiv:2606.17173v1 Announce Type: new Abstract: Distributed entanglement across multi-node quantum networks is essential for a wide range of quantum technologies, including modular quantum computers, distributed sensing and metrology, and multi-party secure communication protocols. Such large-scale quantum networks will require photonic interconnects to generate and sustain entangled states across localized nodes. Previously, three-node distributed Greenberger-Horne-Zeilinger (GHZ) states have been generated between solid-state qubits and atomic ensembles, but not yet in the platform of individual atomic qubits, which can be replicated, detected, and individually controlled with high fidelity. Here we report the first fully-distributed GHZ state of qubits across a three-node quantum network of single atomic memories, using photonic interconnects. We achieve a bounded fidelity of $0.841(17) \leq \mathcal{F} \leq 0.881(17)$ at an entanglement generation rate of 0.095(5)/sec and measure a clear violation of Mermin's inequality while closing the detection loophole for the first time in a fully-distributed multipartite entangled state.

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

High-Fidelity Video Compression based on Invertible Neural Transform and Implicit Conditioning

Learning-based video compression has recently achieved competitive rate-distortion performance compared to conventional video codecs. However, most existing methods rely on non-invertible analysis-synthesis transforms, with reconstruction quality subject to both quantization and transform approximation errors. This limitation becomes particularly restrictive at higher quality points, where quantization errors are small and transform-induced distortion dominates. To address this, we propose InnVC, an Invertible neural network based Video Codec for wide-range and high-fidelity compression. The core idea is to preserve an invertible main transform path prior to quantization, while injecting content-adaptive context through a compact implicit conditioning field. This decouples strongly correlated video content from harder-to-model fine details, allowing different components to specialize in complementary reconstruction tasks for more efficient compression. To further improve compressibility, we introduce a scheduled masking strategy that progressively concentrates informative content into fewer latent channels for more effective entropy coding. Experiments on the UVG and MCL-JCV benchmarks show that InnVC achieves strong compression performance over a broad quality range, being particularly effective in the high-quality regime, yielding BD-rate reductions of 21.66% in PSNR and 46.06% in MS-SSIM relative to x265 on UVG. To the best of our knowledge, InnVC is the first neural video codec covers operating poins from low bitrate to high fidelity within a single architecture scale, spanning more than 20 dB in PSNR.

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

Battery detection of XRay images using transfer learning

The need for detecting and sorting batteries is drastically increasing for many applications. This study proves the potential of transfer learning in predicting whether the image contains a battery or not, the location and identifying three types of batteries, namely: prismatic, pouch, and cylindrical Lithium-Ion Batteries (LIB). Particularly, it focuses on the transfer learning method in two applications: Training a large-scale dataset to detect electronic devices using a pre-trained YOLOv5m, then using these latter trained weights to detect and classify the batteries. The precision of battery detection achieves 94%, which outperforms the pretrained YOLOv5m weights with 5%, in 22 ms inference time.

08.
arXiv (CS.LG) 2026-06-16

A Bifurcation Theory Framework for Gradient Descent on the Edge of Stability

作者:

arXiv:2606.15551v1 Announce Type: new Abstract: The Edge of Stability (EoS) phenomenon, where gradient descent operates with sharpness exceeding the classical convergence threshold yet the loss decreases over long timescales, is ubiquitous in modern deep learning but remains poorly understood in realistic settings. Prior rigorous analyses have been largely confined to scalar or low-dimensional losses with specific structural forms. In this work, we develop a bifurcation theory framework for gradient descent on the edge of stability that applies directly to overparameterized neural networks. By decomposing the training dynamics into components normal and tangent to the manifold of minimizers, we show that stable EoS training arises from a flip bifurcation in the normal direction, governed by the sign of the first Lyapunov coefficient, while the tangent dynamics drift toward regions of decreasing sharpness. Under mild spectral and geometric assumptions on the loss landscape, we prove convergence to the minimizing manifold when training at the EoS threshold. As a corollary, we recover and unify prior results: we show that the product-stability condition of Gan (2026) is an instance of our framework.

09.
arXiv (CS.LG) 2026-06-15

AGORA: Can Deliberation and Governance Gates Absorb Participation Bias in Transit Planning?

arXiv:2606.13696v1 Announce Type: cross Abstract: Transit network design depends not only on the optimization algorithm but also on who shows up to the public hearing. Current practice often collects one-directional comments from self-selected attendees, leaving participant mix as an uncontrolled source of outcome variation. We present AGORA, a framework that holds the network, demand, and solver fixed while systematically varying meeting composition through stakeholder agents, structured deliberation, and governance gates. Across two standard benchmark networks at different scales, we find that (i) aggregate outcomes vary little across compositions, but on tail risk and fairness disparity, representative sampling still tends to outperform skewed compositions; (ii) without deliberation, composition produces no variation at all, showing that deliberation is the mechanism through which who attends affects outcomes; and (iii) governance gates compress cross-profile variance without shifting the average outcome on Mandl, but low acceptance on Mumford0 shows thresholds require instance-specific calibration. These findings reframe participation bias from an uncontrollable input to a process-design problem: even without guaranteed representative attendance, well-structured deliberation and governance criteria can substantially reduce how much outcomes depend on who is in the room.

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

Is Code Better Than Language for Algorithmic Reasoning

arXiv:2606.15589v1 Announce Type: cross Abstract: For tool-augmented language models, comparing natural-language reasoning with code-execution pipelines is difficult because the comparison changes both the intermediate representation and the execution mechanism. We separate these factors with an intermediate intervention: the model expresses its reasoning as executable code, and the language model simulates that code in context to produce an answer. On a 40-task verifiable algorithmic benchmark, deterministic code execution outperforms natural-language reasoning by +31.6pp. We observe that the intermediate intervention is not meaningfully different from natural-language reasoning (+0.15pp). These results suggest that, in our evaluated setting, changing the intermediate representation alone does not explain the tool-use advantage, providing evidence for the performance gains requiring reliable external execution. We formalize this intuition with a simple statistical decision-theoretic model that characterizes when execution dominates end-to-end risk in our disentangled trace-generation/execution regime. We validate our theory using a reconstruction intervention that leverages a proxy language model to infer natural-language reasoning traces from code representations, recovering performance comparable to the original natural-language reasoning pipeline. All experiments are at https://github.com/TerryTong-Git/ToolProj.

11.
arXiv (CS.AI) 2026-06-18

FoMoE: Breaking the Full-Replica Barrier with a Federation of MoEs

arXiv:2606.19025v1 Announce Type: cross Abstract: Pre-training Large Language Models (LLMs) typically demands large-scale infrastructure with tightly coupled hardware accelerators. While increasing model and dataset scale remains the dominant driver of performance, Mixture-of-Experts (MoEs) architectures have recently achieved state-of-the-art results by decoupling parameter count from computational cost. This efficiency enables training massive models on constrained compute budgets, yet it typically requires the high-speed interconnects of a single datacenter. To overcome these physical limits, recent approaches such as DiLoCo and Photon use low-communication data-parallel methods to enable scaling across geographically distributed, weakly connected data centers. However, these methods suffer from a fundamental inefficiency: they require full model replicas at every site, which imposes prohibitive memory constraints and communication overheads. In this work, we introduce FoMoE, a system that breaks the full-replica paradigm by partitioning expert layers across workers. We demonstrate that FoMoE: (I) reduces communication costs by up to 1.42x over efficient baselines and 45.44x over DDP via partial expert replication in the studied regimes; (II) achieves empirical throughput speedups of up to 1.4x through a novel skip-token mechanism; and (III) shows stable routing in the trained proxy regimes and projects the communication/memory benefits to 100B-scale configurations through system modelling.

12.
medRxiv (Medicine) 2026-06-16

Development and reliability and validity test of the Questionnaire on Knowledge, Attitude and Practice of ICU Nurses on Blood Oxygen Saturation Management in Mechanically Ventilated Patients

Objective: A questionnaire on the knowledge, attitude and practice of ICU nurses regarding the management of blood oxygen saturation in patients with mechanical ventilation was compiled, and its reliability and validity were tested. Method: Drawing upon the knowledge-attitude-practice theory, the initial questionnaire draft was developed through literature review and consultation with Delphi experts. Employing convenience sampling, 32 nurses from the General ICU of Wuxi Second People's Hospital were surveyed between 1 August 2025 and 27 September 2025, enabling item screening and assessment of reliability and validity.The full version of the developed questionnaire is provided as Supporting Information (S1 File). All items are published under a CC BY 4.0 license, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited. Result: A questionnaire on the knowledge, attitude and practice of ICU nurses regarding the management of blood oxygen saturation in mechanically ventilated patients was finalised, comprising 26 items: 11 in the knowledge dimension, 6 in the attitude dimension and 9 in the behaviour dimension. The overall Cronbach's coefficient for the questionnaire was 0.88, with dimension-specific coefficients of 0.787, 0.722, and 0.781 respectively. The Spearman-Brown coefficient for the entire questionnaire was 0.967, while dimension-specific coefficients were 0.796, 0.666, and 0.728 respectively. The content validity index at the questionnaire level (S-CVI) was 0.886, and the item-level content validity index (I-CVI) ranged from 0.913 to 0.967. 0.728. The questionnaire's level content validity index (S-CVI) was 0.886, and the item level content validity index (I-CVI) ranged from 0.913 to 1.00. Conclusion: The questionnaire on knowledge, attitude and practice of blood oxygen saturation management in mechanically ventilated patients demonstrates good reliability and validity. It may serve as an assessment tool for intensive care unit nurses regarding their knowledge, attitude, and practices concerning blood oxygen saturation management in mechanically ventilated patients, thereby establishing a foundation for developing targeted intervention strategies in future practice.

13.
arXiv (CS.CL) 2026-06-12

More Context, Larger Models, or Moral Knowledge? A Systematic Study of Schwartz Value Detection in Political Texts

Detecting Schwartz values in political text is difficult because implicit cues often depend on surrounding arguments and fine-grained distinctions between neighboring values. We study when context and explicit moral knowledge help sentence-level value detection. Using the ValuesML/Touché ValueEval format, we compare sentence, window, and full-document inputs; no-RAG and retrieval-augmented settings with a curated moral knowledge base; supervised DeBERTa-v3-base/large encoders; and zero-shot LLMs from 12B to 123B parameters. The results show that more context is not uniformly better: full-document context improves supervised DeBERTa encoders by 3.8-4.8 macro-F1 points over sentence-only input, but does not consistently help zero-shot LLMs. Retrieved moral knowledge is more consistently useful in matched comparisons, improving each tested model family and context condition under early fusion. However, scaling from DeBERTa-v3-base to large and from 12B to larger LLMs does not guarantee gains, and simple early fusion outperforms the tested late-fusion and cross-attention RAG variants for encoders. Per-value analyses show that context and retrieval help most for socially situated or conceptually confusable values. These findings suggest that value-sensitive NLP should evaluate context, knowledge, and model family jointly rather than treating longer inputs or larger models as universal improvements.

14.
arXiv (quant-ph) 2026-06-17

On the entanglement induced by the deformation of phase-space

arXiv:2606.17587v1 Announce Type: new Abstract: Most quantum gravity theories propose that the fundamental concept of space-time is mostly compatible with quantum theory in noncommutative (NC) space. In the present paper, we revisit the notion of entanglement induced by NC deformations of phase space. The positive partial transpose (PPT) criterion for separability of bipartite Gaussian states is extended to a general class of Bopp's shift. In particular, we have considered both the position-position and momentum-momentum noncommutativity, with deformation parameters $\theta$ and $\eta$, respectively. It turns out that $\theta$ and $\eta$ induce the entanglement. We have directly applied the formalism for an anisotropic two-dimensional harmonic oscillator. Peres-Horodecki separability condition leads to a constraint equation for the parameter values of the oscillator in NC space. It turns out that the bipartite Gaussian state is almost always entangled in deformed space. To implement the theoretical idea, we provide an outline for a gedankenexperiment to identify the signature of phase-space noncommutativity, i.e., quantum gravity. In particular, the gedankenexperiment is devised to test the separability of supposedly separable Gaussian states in the usual commutative space, through the covariance matrix, which is constructed via measured output photocurrents after interaction of input Gaussian states and reference states. If the experiment shows that the supposedly separable states are actually entangled, then the entanglement is created through the intermediate background noncommutative space, which is a signature of the quantum nature of gravity.

15.
arXiv (CS.AI) 2026-06-15

Revisiting Outage for Edge Inference Systems

arXiv:2504.03686v3 Announce Type: replace-cross Abstract: One of the key missions of sixth-generation (6G) mobile networks is to deploy large-scale artificial intelligence (AI) models at the network edge to provide remote-inference services for edge devices. The resultant platform, known as edge inference, will support a wide range of Internet-of-Things applications, such as autonomous driving, industrial automation, and augmented reality. Given the mission-critical and time-sensitive nature of these tasks, it is essential to design edge inference systems that are both reliable and capable of meeting stringent end-to-end (E2E) latency constraints. Existing studies, which primarily focus on communication reliability as characterized by channel outage probability, may fail to guarantee E2E performance, specifically in terms of E2E inference accuracy and latency. To address this limitation, we propose a theoretical framework that introduces and mathematically characterizes the inference outage (InfOut) probability, which quantifies the likelihood that the E2E inference accuracy falls below a target threshold. Under an E2E latency constraint, this framework establishes a fundamental tradeoff between communication overhead (i.e., uploading more sensor observations) and inference reliability as quantified by the InfOut probability. To find a tractable way to optimize this tradeoff, we derive accurate surrogate functions for InfOut probability by applying a Gaussian approximation to the distribution of the received discriminant gain. Experimental results demonstrate the superiority of the proposed design over conventional communication-centric approaches in terms of E2E inference reliability.

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

Prediction Bottlenecks Don't Discover Causal Structure (But Here's What They Actually Do)

arXiv:2605.09169v2 Announce Type: replace-cross Abstract: A Mamba state-space model trained only for next-step prediction appears to recover Granger-causal structure through a simple readout $S = |W_{out} W_{in}|$, with early experiments suggesting the phenomenon generalized across architectures and benefited from interventional data at $p < 10^{-5}$. We package the protocol used to test that claim – standardized synthetic generators (VAR/Lorenz/CauseMe-style), three intervention semantics ($do(X=c)$, soft-noise, random-forcing), edge-provenance cards on three real datasets, and size-matched control arms – as a reusable falsification benchmark, and walk the claim through it in five stages. The method-level claim does not survive: (i) a plain linear bottleneck does as well or better; (ii) tuned Lasso beats the bottleneck on synthetic CauseMe-style benchmarks, and on Lorenz-96 (the only real benchmark with unambiguous ground truth) classical PCMCI and Granger lead a tight cluster in which the bottleneck trails; (iii) the headline intervention advantage is roughly 60% a sample-size confound, and the residual disappears under standard $do(X=c)$ interventions, surviving only under a non-standard random-forcing scheme; (iv) even that residual reproduces, with a larger effect, in classical bivariate Granger – the effect is method-agnostic. What survives is a narrow characterization result; the benchmark is the lasting artifact, and each stage above is one of its control arms.

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

From Correlation to Causation in Lane Change Prediction for Automated Driving: A Causal Explanation Framework

arXiv:2606.15756v1 Announce Type: cross Abstract: Lane-change prediction is a central task in intelligent vehicles, where early maneuver anticipation can support safer decision-making. However, many existing approaches mainly learn statistical associations between observed driving variables and future maneuvers, while overlooking the causal dependencies among the input variables themselves. This limits interpretability, especially when physically related variables such as longitudinal gap, relative longitudinal velocity, and Time-To-Collision (TTC) are treated as independent flat inputs. This article presents a causal-inference-based framework for lane-change prediction and explanation. The proposed approach combines linguistic feature construction, expert-constrained causal discovery, deep structural causal modeling with Deep End-to-end Causal Inference (DECI), intervention-based effect analysis, refutation testing, and recursive causal-chain explanation. The objective is not only to predict the future maneuver, but also to identify candidate variables that directly contribute to the prediction, the upstream factors influencing them, and the causal chains through which these effects propagate. The framework achieves average F1-scores above 95% during the first three seconds before the lane-marking crossing event. Beyond prediction accuracy, the framework uses intervention-based effect analysis to distinguish influential from weakly influential variables under the learned causal structure. It further distinguishes candidate direct contributors from mediated effects and generates contrastive causal-chain explanations that clarify why the predicted maneuver is favored and why the alternative maneuvers are less supported. The main contribution is therefore a mechanism-aware lane-change prediction pipeline that moves beyond correlation-based classification toward more interpretable causal reasoning for maneuver prediction.

18.
arXiv (CS.AI) 2026-06-11

Geometric Erasure by Contrastive Velocity Matching in Rectified Flows

arXiv:2606.00140v2 Announce Type: replace-cross Abstract: While the rapid adoption of multimodal generative models offers immense potential, it has also increased the risks of harmful content synthesis, deepfakes, and copyright infringements. To address these challenges, concept erasure has emerged as a prospective safeguard. However, as the field gradually transitions from U-Net-based diffusion models to Rectified Flow Transformers, erasure research has struggled to keep pace. In this work, we introduce GEM, a simple but highly effective erasure framework for Rectified Flow models. As part of our contribution, we establish a principled bridge between trajectory-based unlearning grounded in Generative Flow Networks and classic teacher-guided erasure: we translate trajectory-based signals into a teacher-guided flow-matching setup that unifies the strengths of both paradigms. Concretely, a teacher provides complementary attraction and repulsion signals that we combine into a single geometric guidance objective, yielding targeted suppression of unwanted concepts while preserving benign generation.

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

MiqraBERT: Regression-Based Sentence-BERT Finetuning for Biblical Hebrew Parallel Detection

Textual reuse pervades the Hebrew Bible, yet the computational methods used to detect it still rest largely on lexical overlap, and they falter once a parallel involves paraphrase, lexical substitution, or syntactic reworking. This paper introduces MiqraBERT, a Sentence-BERT model finetuned from AlephBERT (a Modern Hebrew encoder) for verse-level semantic similarity in Biblical Hebrew. The training set comprises 1,650 labeled verse and half-verse pairs: 825 true parallels drawn from the Chronicles synoptic material and from foundational studies of poetic parallelism, balanced against 825 randomly sampled negatives. Through cosine-similarity regression, the model learns an embedding space in which parallel verses cluster together and unrelated verses move apart. We evaluate separation with distribution-based metrics, Wasserstein distance and the overlap coefficient, across ten random seeds. MiqraBERT improves distributional separation 2.7-fold over the pre-trained baseline and reduces the ambiguous overlap region from roughly 24% to about 6%. Narrative synoptic parallels reach a recall@10 of 87.1%; poetic parallels remain difficult, below 9%. This genre-dependent asymmetry confines the model's reliable scope to narrative textual reuse. MiqraBERT is publicly available at https://huggingface.co/davidmsmiley/MiqraBERT

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

Sustainable Materials Discovery in the Era of Artificial Intelligence

arXiv:2601.21527v3 Announce Type: replace-cross Abstract: Artificial intelligence (AI) has transformed materials discovery, enabling rapid exploration of chemical space through generative models and surrogate screening. Yet current generative AI models for materials discovery, which now drive exploration of vast chemical and structural spaces, optimize candidates exclusively for structural stability and functional properties, with no integration of environmental assessment at any stage of the design loop. Prospective and ex-ante life cycle assessment methods exist and have been applied to emerging technologies, but they operate as standalone downstream analyses, not as active constraints within generative or active-learning pipelines. The result is that environmental feedback, even when produced, arrives after design decisions have been made rather than informing them. The disconnect between atomic-scale design and lifecycle assessment (LCA) reflects fundamental challenges: (i) data scarcity across heterogeneous sources, (ii) scale gaps from atoms to industrial systems, (iii) uncertainty in synthesis pathways, and (iv) the absence of frameworks that co-optimize performance with environmental impact. In this Perspective, we propose integrating upstream ML-assisted materials discovery with downstream LCA into the ML-LCA framework, comprising five components: information extraction for building materials-environment knowledge bases, harmonized databases linking properties to sustainability metrics, multi-scale models bridging atomic properties to lifecycle impacts, ensemble prediction of manufacturing pathways with uncertainty quantification, and uncertainty-aware optimization enabling simultaneous performance-sustainability navigation. Case studies spanning polymers, glass, photoresists, and cement demonstrate both necessity and feasibility while identifying material-specific integration challenges.

21.
arXiv (CS.CV) 2026-06-16

RefGC-SR$^2$: Reference-guided Generated Content Super-Resolution and Refinement

Reference-guided generation (e.g., object compositing, customization) has progressed rapidly, yet current pipelines share a fundamental limitation: the object-centric high-resolution reference image (HRRI) provided by users is downsampled to a fixed low-resolution (LR) before being fed into the model, so the fine-grained details are discarded before the output is even produced. In addition, the generation step then introduces its own artifacts (e.g., identity distortion) on top of this loss. Existing reference-guided generated content refinement (RefGCR) methods can correct some of these artifacts but still operate in the LR domain; reference-guided super-resolution (RefSR) methods recover resolution but assume natural-image degradations and ignore the artifact distribution of generative pipelines. To address both gaps in a single formulation, we introduce a new task: reference-guided generated content super-resolution-refinement (RefGC-SR$^2$), where the original HRRI is reused at the post-processing stage to recover lost details, refine generative artifacts, and upscale the output simultaneously. We construct the first real-world triplet data generation pipeline for this RefGC-SR$^2$ task, training a diptych-conditioned generator to synthesize paired low-quality anchors that public pretrained models cannot provide. We further present a frequency-aware diffusion transformer model for RefGC-SR$^2$ that selectively injects fine details from the HRRI while removing generative artifacts. Extensive experiments demonstrate that our RefGC-SR$^2$ model successfully (i) refines the object identity faithfully with respect to the reference, and (ii) recovers high-resolution details, so that the final result is significantly higher quality and practically more usable compared to existing RefGCR and RefSR baselines.

22.
arXiv (CS.LG) 2026-06-17

Toward Controllable Catalyst Inverse Design via Large-Scale Autoregressive Pretraining

arXiv:2606.17445v1 Announce Type: new Abstract: Inverse design of heterogeneous catalysts remains challenging because catalyst surfaces exhibit substantial structural complexity with coupled surface-adsorbate interactions across a vast chemical space that is difficult to explore efficiently through conventional screening alone. Although machine learning-based high-throughput screening has accelerated catalyst discovery, its efficiency inevitably declines as the search space grows, motivating the development of generative models that can directly construct catalysts with target properties. Here, we present a conditional catalyst generative model based on the Generative Pretrained Transformer architecture with a numerical embedding layer that enables the generation of catalyst structures conditioned on both categorical and continuous properties within a single autoregressive framework. The model was pretrained on 133 million catalyst structures and subsequently fine-tuned on approximately 460,000 optimized structures with associated categorical properties and binding energies for conditional generation. The resulting model achieved 98% structural validity, 95% optimization validity, and high categorical condition fidelity, with a 93 % joint match rate for adsorbate type and composition. For binding energy conditioning, the match rate of approximately 20% represents a four-fold improvement over the baseline training distribution, and the generated distributions shift systematically toward the target values, enabling a 1.5 to 4-fold improvement in screening efficiency for reaction-targeted catalyst discovery without additional fine-tuning. These results show that large-scale autoregressive pre-training, combined with explicit property conditioning, provides a practical route toward controllable catalyst generation and accelerated catalysts discovery.

23.
bioRxiv (Bioinfo) 2026-06-22

Few-Shot Classification of C. elegans Developmental Stages via Explainable Hierarchical Hyperbolic Graph Embeddings

Automated, accurate, and fast developmental-stage classification of C. elegans from microscopy-based morphological images is essential for aging research, drug screening, and disease modeling. However, it remains challenging due to morphological similarities between stages and the limited annotated data. In this work, we propose HyperDev, a hyperbolic few-shot learning framework that addresses these limitations by directly encoding developmental hierarchies in the embedding space, unlike conventional Euclidean approaches that treat stages as independent classes. HyperDev uses Poincare ball geometry, combined with a biologically informed developmental prior, to naturally represent stage relationships. We introduce our selfcurated C. elegans dataset spanning seven developmental stages (Egg, L1-L4, Adult, Dauer) with extreme class imbalance (6-8 samples per minority class). HyperDev achieves competitive classification accuracy (76.9-88.3%) while providing intrinsic explainability across nine 7-way few-shot evaluation settings. The learned embeddings exhibited strong biological alignment (Pearson r = 0.669, p < 0.001), while significantly outperforming ProtoNet (r = 0.187), MatchingNet (r = 0.235), and RelationNet (r = 0.464). These results establish hyperbolic geometry as a principled approach to explainable few-shot learning in biological imaging, where understanding learned representations is as critical as predictive performance. Clinical Relevance–By enabling explainable, data-efficient developmental staging from scarce samples, HyperDev supports improved phenotype quantification for aging research, disease modeling, and drug screening. Index Terms–Hyperbolic learning, few-shot classification, developmental staging, Caenorhabditis elegans, interpretability, explainability.

24.
arXiv (CS.CV) 2026-06-17

Evaluating Synthetic Data Generation for Domain Generalization in Fetal Brain MRI Segmentation

Fetal brain tissue segmentation from magnetic resonance imaging (MRI) is crucial for studying neurodevelopment, but remains challenging due to data heterogeneity and limited annotations. Domain randomization (DR) has recently emerged as a promising strategy for single-source domain generalization by synthesizing training images with randomized artifacts, contrast, and resolution. In this work, we investigate how to maximize the out-of-domain (OOD) generalization of DR-based methods. We evaluate several synthetic data generation strategies for DR, with a particular focus on our recently proposed framework, FetalSynthSeg. We show that simple Gaussian mixture-based intensity modeling outperforms more complex physics-based simulations, and that intensity clustering (subdividing tissue classes based on intensity) improves OOD robustness. Evaluated on 348 fetal subjects from four sites spanning 0.55-3T and both T1w and T2w contrasts, FetalSynthSeg reaches state-of-the-art performance on several FeTA 2024 testing datasets (80-85 Dice score) and, for the first time, offers robust segmentation on modalities other than T2w for fetal brain segmentation (80 Dice on dHCP-T1w dataset). Compared with state-of-the-art methods such as BOUNTI, nnU-Net ensemble, and the FeTA 2024 winner, FetalSynthSeg delivers comparable or superior accuracy while maintaining strong robustness across domain shifts. Our code, model weights, and Docker image ready for easy inference are available at https://hub.docker.com/r/vzalevskyi/fetalsynthseg.

25.
arXiv (CS.AI) 2026-06-11

Towards Deep Learning Surrogate for the Forward Problem in Electrocardiology: A Scalable Alternative to Physics-Based Models

arXiv:2512.13765v2 Announce Type: replace-cross Abstract: The forward problem in electrocardiology, computing body surface potentials from cardiac electrical activity, is traditionally solved using physics-based models such as the bidomain or monodomain equations. While accurate, these approaches are computationally expensive, limiting their use in real-time and large-scale clinical applications. We propose a proof-of-concept deep learning (DL) framework as an efficient surrogate for forward solvers. The model adopts a time-dependent, attention-based sequence-to-sequence architecture to predict electrocardiogram (ECG) signals from cardiac voltage propagation maps. A hybrid loss combining Huber loss with a spectral entropy term was introduced to preserve both temporal and frequency-domain fidelity. Using 2D tissue simulations incorporating healthy, fibrotic, and gap junction-remodelled conditions, the model achieved high accuracy (mean $R^2 = 0.99 \pm 0.01$). Ablation studies confirmed the contributions of convolutional encoders, time-aware attention, and spectral entropy loss. These findings highlight DL as a scalable, cost-effective alternative to physics-based solvers, with potential for clinical and digital twin applications.