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

VGGHeads: 3D Multi Head Alignment with a Large-Scale Synthetic Dataset

Human head detection, keypoint estimation, and 3D head model fitting are essential tasks with many applications. However, traditional real-world datasets often suffer from bias, privacy, and ethical concerns, and they have been recorded in laboratory environments, which makes it difficult for trained models to generalize. Here, we introduce \method – a large-scale synthetic dataset generated with diffusion models for human head detection and 3D mesh estimation. Our dataset comprises over 1 million high-resolution images, each annotated with detailed 3D head meshes, facial landmarks, and bounding boxes. Using this dataset, we introduce a new model architecture capable of simultaneous head detection and head mesh reconstruction from a single image in a single step. Through extensive experimental evaluations, we demonstrate that models trained on our synthetic data achieve strong performance on real images. Furthermore, the versatility of our dataset makes it applicable across a broad spectrum of tasks, offering a general and comprehensive representation of human heads.

02.
arXiv (quant-ph) 2026-06-15

Efficient and simple Gibbs state preparation of the 2D toric code via duality to classical Ising chains

arXiv:2508.00126v2 Announce Type: replace Abstract: We introduce the notion of polynomial-depth duality transformations, which relates two sets of operator algebras through a conjugation by a poly-depth quantum circuit, and make use of this to construct efficient Gibbs samplers for a variety of interesting quantum Hamiltonians as they are poly-depth dual to classical Hamiltonians. This is for example the case for the 2D toric code, which is demonstrated to be poly-depth dual to two decoupled classical Ising spin chains for any system size, and we give evidence that such dualities hold for a wide class of stabilizer Hamiltonians. Additionally, we extend the above notion of duality to Lindbladians in order to show that mixing times and other quantities such as the spectral gap or the modified logarithmic Sobolev inequality are preserved under duality.

03.
arXiv (CS.LG) 2026-06-12

Prediction-Powered Causal Inference by Automatic Debiased Machine Learning and Semi-Supervised Riesz Regression

arXiv:2606.12892v1 Announce Type: cross Abstract: This study investigates semiparametric efficient estimation of causal and structural parameters in a semi-supervised setting. In our setting, unlabeled auxiliary regressors are available in addition to labeled observations consisting of outcomes and regressors. Our goal is to construct estimators of causal and structural parameters whose asymptotic variances are smaller than those of estimators constructed using only labeled data. We refer to this framework as prediction-powered causal inference (PPCI). We first derive the efficient influence function and the efficiency bound, which imply that the use of auxiliary regressors can attain a smaller asymptotic variance than the efficiency bound attainable from labeled observations alone. Then, by combining the efficient influence function with the debiased machine learning (DML) framework, we propose methods that we call DML-PPCI. If we construct an estimating-equation estimator, we refer to the method as EE-DML-PPCI; if we construct a targeted-learning estimator, we refer to the method as TMLE-DML-PPCI. The asymptotic variances of both estimators match our derived efficiency bound. In the construction of the estimators, estimation of the efficient influence function plays an important role. In our study, the efficient influence function is also a Neyman orthogonal score, which depends on the Riesz representer and the regression function. For Riesz representer estimation, we develop semi-supervised generalized Riesz regression with convergence rate guarantees.

04.
bioRxiv (Bioinfo) 2026-06-10

APOSM: Pairwise preference learning improves generative small-molecule design

Small-molecule lead refinement is constrained by the cost of synthesizing and assaying candidates, making the surrogate models that prioritize compounds for experimental testing central to the design process. The reliability of such surrogates is limited by the noise and sparsity of screening measurements. We show that training the surrogate on pairwise comparisons between candidate molecules, rather than on absolute predicted scores, yields a substantially more reliable signal for active candidate selection in this regime. We develop APOSM, an active-learning algorithm that combines a fragment-based generator, a pairwise message-passing graph neural network surrogate, and probabilistic ranking inside a batched acquisition loop. On the Practical Molecular Optimization benchmark and a GPCR ligand rediscovery task, APOSM improves target attainment and sampling efficiency over unguided fragment-based optimization, the Graph-GA genetic algorithm, and a pointwise-regression ablation, with the largest gains on tasks where absolute scores are hardest to calibrate.

05.
arXiv (CS.CV) 2026-06-25

Towards a Dynamic and Fixed-budget Memory Bank for Efficient Streaming Video Understanding

Currently, streaming video understanding is still a daunting task for existing multimodal large language models (MLLMs). Its difficulties not only lie in handling the ever-increasing video frames, but also in the unpredictability of future video content and input instructions. In this paper, we study this task from the perspective of constructing a dynamic but fixed-budget memory bank, and propose a novel and training-free approach termed CausalMem. CausalMem is dedicated to constructing a dynamic visual memory update mechanism, thereby maximizing the amount of information in streaming video within a limited memory space, much like the human brain. In practice, CausalMem estimates the redundancy of visual tokens and updates the memory bank via an online semantic basis, which models the principal semantics of the observed video stream. To validate CausalMem, we apply it to two representative MLLMs, namely LLaVA-OneVision and Qwen2.5-VL respectively, and conduct extensive experiments on both streaming and offline video understanding benchmarks. The experimental results not only show the great advantages than existing methods under both streaming and offline settings, e.g., $+3.2\%$ and $+3.0\%$ average accuracy gains respectively, but also witness the superior semantic preservation for streaming videos, e.g., using 12$k$ token budgets to memorize hour-long streaming videos, which achieves more than 20$\times$ visual token compression ratio and only occupies about 82 MB storage. Our code is given in \href{https://github.com/hktk07/CausalMem}{CausalMem}.

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

Beyond Uniform Token-Level Trust Region in LLM Reinforcement Learning

arXiv:2606.10968v2 Announce Type: replace-cross Abstract: Reinforcement learning with verifiable rewards (RLVR) has become standard for improving LLM reasoning. However, existing PPO-style trust-region mechanisms remain position-agnostic by enforcing uniform thresholds across all tokens independently. This pointwise treatment conflicts with autoregressive generation in two critical ways. First, uniform thresholds ignore autoregressive asymmetry. Early-stage deviations produce compounding sequence-level drift, causing static thresholds to under-regulate early divergence and excessively constrain late-stage exploration. Second, evaluating token-level divergence in isolation overlooks cumulative prefix drift, granting the same divergence allowance regardless of how far the conditioning history has already deviated from the rollout policy. To address this limitation, we propose CPPO (Cumulative Prefix-divergence Policy Optimization), a token-level masking rule that aligns updates with a finite-horizon policy-improvement bound via two coupled mechanisms. First, a position-weighted threshold imposes stricter limits at early positions whose effects persist longer, relaxing constraints for late-stage tokens. Second, a cumulative prefix budget tracks historical deviations, dynamically restricting further token-level deviation to prevent compounding errors along the prefix. Empirically, CPPO enhances training stability and significantly improves reasoning accuracy across various model scales.

07.
arXiv (CS.LG) 2026-06-19

Environment-Adaptive Covariate Selection: Learning When to Use Spurious Correlations for Out-of-Distribution Prediction

arXiv:2601.02322v2 Announce Type: replace-cross Abstract: A common approach to out-of-distribution prediction restricts models to causal or invariant covariates to avoid spurious associations that may change across environments. Despite its theoretical appeal, this strategy can underperform empirical risk minimization when only a subset of the causal parents of the outcome is observed. In such settings, non-causal covariates can serve as proxies for unobserved causal parents and improve prediction when the proxy relationship is stable, but they can hurt when shifts disrupt that relationship. Thus, the optimal covariate set can depend on the specific shift encountered. Because different shifts leave signatures in the unlabeled covariate distribution, we propose an environment-adaptive covariate selection algorithm that maps environment-level summaries to environment-specific covariate sets. These summaries may be hand-crafted or learned from multi-environment data, and prior causal knowledge can be incorporated as constraints. Across simulations and applied datasets, the proposed method improves over static causal, invariant, and other non-adaptive rules under diverse shifts.

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

ttda704 at SemEval-2026 Task 4: Modeling Narrative Structures via Pseudonymization and Multi-View Sentence Alignment

We present our approach to SemEval 2026 Task 4: Narrative Story Similarity and Narrative Representation Learning. Our solution uses contrastive learning with fine-tuned sentence transformers to capture narrative similarity across abstract themes, course of action, and outcomes. We develop two pipelines: (Track A) a single-view method that encodes full narratives with smart layer freezing to reduce overfitting, and (Track B) a multi-view method that models theme, plot, and outcome with view-specific projection heads and self-supervised alignment. Both pipelines build on sentence-transformers models and are trained with contrastive loss on synthetic data. The code is available at the following GitHub repository: https://github.com/dinhthienan33/SemEval2026-Task4-ttda704.

09.
medRxiv (Medicine) 2026-06-15

Shortened blastocyst vitrification achieves live birth rates comparable to standard protocols: an analysis of 3168 cryotransfers

Study question Do shortened blastocyst vitrification and warming protocols provide comparable live birth rates (LBR) and obstetrical and perinatal outcomes to traditional vitrification and warming protocols? Summary answer Shortened vitrification and warming protocols provide comparable LBR, obstetric and perinatal outcomes to traditional protocols. Shortened vitrification coupled with traditional multi step warming benefitted women >35yrs. What is known already Embryo viability following cryopreservation is dependent on blastomere survival and functional integrity, both impacted by ice crystal formation and osmotic gradients. Recent innovations in cryopreservation challenge the need for stepwise dehydration and rehydration protocols. While one step ''fast'' blastocyst warming protocols seem to provide equivalent clinical outcomes to traditional ''slow'' protocols, fewer studies investigate whether blastocyst dehydration rates can be similarly increased. A thorough safety and effectiveness evaluation remains necessary for both treatment success and offspring health. Study design, size, duration Three clinics within a network participated in this retrospective consecutive cohort study, with cycle data collected for 3603 warmed blastocysts resulting in 3168 frozen blastocyst transfers in 2170 patients between 2023 and 2025. We modelled the relationship between ''fast'' versus ''slow'' protocols and outcomes with Generalized Additive Models, and linear and logistic regressions where appropriate. Two tailed chi square with Yates correction was used to examine pregnancy loss and obstetrical and perinatal outcomes; p0.05). Importantly, women 35yrs or older at vitrification (n=1715 transfers) profited from a F/S strategy, which provided a significant increase in live birth rates (OR:1.42 [1.02-1.98] p=0.038) compared to S/S. The same improved live birth following a F/S strategy were also seen in embryos of lower quality (OR:1.78 [1.12-2.83] p=0.015), suggesting of a protective effect of this cryopreservation strategy on the developmental competence of impaired germplasm. Limitations, reasons for caution Factors affecting the results may be unaccounted for by the study retrospective nature. Wider implication of the findings Overall, shortened, ''faster'' vitrification and warming protocols provide comparable reproductive outcomes to traditional ones. The combination of shorter exposure to cryoprotectant (CPA) during vitrification and stepwise osmotic gradient during warming provided significant clinical benefits specifically to patients >35 and lower quality embryos, pointing to the possibility of adapting vitrification protocols to specific patients populations and optimizing their clinical outcomes.

10.
arXiv (CS.CL) 2026-06-25

Constraint Tax in Open-Weight LLMs: An Empirical Study of Tool Calling Suppression Under Structured Output Constraints

Tool Calling and Structured Output are two core capabilities of modern Agent systems, yet their interaction under joint deployment conditions remains insufficiently understood. This paper reports a reproducible phenomenon observed in a production Agent system: when Tool Calling and JSON Schema constraints are simultaneously enabled, multiple open-weight models cease invoking tools despite maintaining high schema compliance. We refer to this behavior as Tool Suppression. Through controlled experiments across multiple model families and deployment settings, we consistently reproduce Tool Suppression under joint constraints, while tool execution and schema compliance remain functional when evaluated independently. Further analysis reveals that JSON Schema constraints are compiled into grammar-based token masks, causing tool-call tokens to become unreachable during decoding. This provides an implementation-level explanation for the observed behavior. To interpret the phenomenon, we formulate the Constraint Priority Inversion (CPI) hypothesis, which suggests that schema satisfaction may dominate action-selection behavior under multiple simultaneous constraints. We present CPI as a behavioral hypothesis consistent with the observed evidence rather than a verified internal mechanism. To mitigate the problem, we propose Transparent Two-Pass Execution, an inference-time strategy that decouples tool execution from schema-constrained response generation. Experimental results show that this approach restores tool invocation while preserving structured output guarantees without requiring model retraining. These findings suggest that evaluating tool use and structured output separately may overlook important reliability issues in production Agent systems. Code, data, and docs will be released at https://github.com/Fzsama/Constrain-Tax-26-06.git.

11.
medRxiv (Medicine) 2026-06-22

Assessment of adaptive functioning in Angelman syndrome using the Vineland Adaptive Behavior Scales, Third Edition

Purpose: This study examined longitudinal trajectories of adaptive functioning in 331 individuals with Angelman syndrome (AS) using the Vineland Adaptive Behavior Scales, Third Edition (Vineland-3) and examined differences by molecular subtype. Methods: A total of 331 individuals (156 females, 47%) with genetically confirmed AS (ages 6 months to 52 years) were assessed between 2018 and 2025, including 207 with a deletion subtype, 63 with uniparental disomy or imprinting defect, and 61 with a UBE3A point mutation. Growth scale values were analyzed using linear mixed-effects models with log2-transformed age. Results: Individuals with deletion subtypes demonstrated significantly lower adaptive functioning across domains compared to those with non-deletion subtypes. Adaptive skills across all Vineland-3 subdomains increased nonlinearly with age, showing faster growth early in life that slowed over time, with largely parallel trajectories across subtypes. Conclusion: Individuals with AS demonstrate slow but steady growth in adaptive functioning that continues into adulthood, with progress varying by molecular subtype. These findings provide updated natural history benchmarks and demonstrate the utility of the Vineland-3 for clinical trials.

12.
arXiv (quant-ph) 2026-06-16

Boson Sampling as a Probe of Chaotic and Integrable Quantum Dynamics in a Photonic Chip

arXiv:2605.25398v2 Announce Type: replace Abstract: Quantum chaos plays a key role in understanding complex quantum dynamics, while integrated photonics offers unique advantages for quantum applications, including high-speed operation, scalability, and programmable unitary transformations. However, integrated photonic approaches to probing quantum chaos remain largely unexplored, owing to the absence of a clear connection between programmable photonic dynamics and established chaos diagnostics. In this work, we establish Fock-state boson sampling as a practical probe of quantum chaos by exploiting the sensitivity of multiphoton interference to the random-matrix properties of underlying single-particle unitary dynamics. More importantly, we design and fabricate a programmable quantum photonic chip to experimentally implement this framework, achieving the first integrated-photonic demonstration of quantum-chaos probes based on boson sampling. Experimental results show that the three complementary probes proposed in this work, namely the distance to Porter–Thomas statistics, Shannon entropy, and Out-of-Time-Ordered-Correlator-equivalent observables, exhibit close agreement with theoretical predictions and consistently distinguish chaotic and integrable dynamics. Our work provides a scalable route for investigating complex quantum dynamics on programmable photonic platforms while leveraging the intrinsic advantages of boson sampling through multiphoton interference and complex output statistics.

13.
arXiv (quant-ph) 2026-06-25

Expanding the Neutral Atom Gate Set: Native iSWAP and Exchange Gates from Dipolar Rydberg Interactions

arXiv:2512.05037v2 Announce Type: replace Abstract: We present a native realization of iSWAP and parameterized exchange gates for neutral-atom quantum processing units. Our approach leverages strong dipole-dipole interactions between two different dipole-coupled Rydberg states, employing optimal control techniques to design high-fidelity, time-efficient gate pulses. To minimize experimental complexity, we utilize global driving fields acting identically on all atoms and apply pulse smoothing techniques. While detrimental van-der-Waals interactions pose a significant challenge, we demonstrate that for both $^{133}$Cs, as a representative alkali atom, and $^{88}$Sr, an alkaline-earth species, high-fidelity pulses can nevertheless be obtained over a broad range of parameters. We identify candidate protocols with reduced susceptibility to noise and analyze their performance under realistic conditions, accounting for atomic motion, Rydberg decay, and experimentally motivated laser frequency and intensity noise. Crucially, we demonstrate that in both Alkali and alkaline-earth-based systems, we can obtain fast iSWAP gates with fidelities of $99.9\%$ under realistic experimental conditions. These results pave the way for expanding the neutral-atom gate set beyond conventional Rydberg-blockade-based entangling gates.

14.
arXiv (CS.LG) 2026-06-12

Hölder++: Improving the Quality-Coherence Trade-off in Multimodal VAEs

arXiv:2606.13381v1 Announce Type: new Abstract: Existing approaches for multimodal variational autoencoders (VAEs) face a trade-off between generative quality and coherence-i.e., they struggle to generate realistic and diverse samples that, at the same time, are semantically consistent across modalities. A recent work shows that using a simple approximation to Hölder pooling as an aggregation method improves coherence over the SOTA MMVAE+, despite assuming a single shared representation across all modalities. Yet, it slightly compromises sample diversity. Inspired by this insight, we propose Hölder++, a novel multimodal VAE that improves the generative quality-coherence trade-off through: (i) the first implementation of Hölder pooling without any approximation for multimodal VAEs; (ii) an extended architecture that models distinct shared and private (i.e., modality-specific) representations (Hölder+); and (iii) hierarchical inference that further enhances the disentanglement between the shared and private representations (Hölder++). Our experiments corroborate that Hölder++ consistently improves the generative quality-coherence trade-off, yields more structured latent spaces, and learns shared representations that are informative for downstream tasks.

15.
arXiv (CS.CV) 2026-06-11

Non-frontal face recognition using GANs and memristor-based classifiers

Face recognition systems have advanced significantly through deep learning techniques, delivering high performance and robustness in complex scenarios. However, these approaches incur substantial computational overhead, limiting their in situ applicability in resource-constrained platforms such as drones, where they can address challenges including non-frontal facial imagery. Memristor-based neuromorphic systems have emerged as a compelling approach for edge AI applications, combining biologically inspired processing with efficient and scalable computation. In this work, we propose a facial recognition framework that addresses non-frontal pose variations by integrating lightweight generative adversarial network (GAN)-based pose frontalisation with memristor-based neuromorphic recognition. The experimental results on two datasets demonstrate the effectiveness of combining adversarial learning with memristive technology, achieving up to 96% identification accuracy. The proposed approach alleviates the computational bottlenecks of conventional AI and offers a scalable, efficient solution for face recognition in dynamic real-world environments.

16.
arXiv (CS.AI) 2026-06-18

SwitchBraidNet: Quantisation-Aware Lightweight Architecture for Hybrid Brain-Computer Interface

arXiv:2606.18816v1 Announce Type: cross Abstract: Hybrid brain-computer interfaces (BCIs) that integrate motor imagery (MI) and steady-state visual evoked potentials (SSVEP) provide high-dimensional neural decoding but typically exceed the computational limits of embedded hardware. To address this, we propose SwitchBraidNet, a compact EEG classification architecture designed for low-power deployment. The model employs a dual-path temporal braid to extract multiscale oscillatory features, an adaptive squeeze-and-excitation spatial switch for electrode gating, and a log-variance readout layer for direct band-power encoding. Furthermore, through systematic quantisation-aware training on the OpenBMI dataset, we compared SwitchBraidNet against four established baselines across FP32, FP16, and INT8 precisions. Experimental results demonstrate superior efficiency and performance, achieving MI accuracy of 69.49% (FP16), SSVEP accuracy of 93.48% (FP32), and a hybrid information transfer rate of 64.82 bits/min (FP16). With an INT8 footprint of only 3.03 KB, SwitchBraidNet maintains high accuracy across varying numerical precisions, demonstrating its suitability for low-power embedded BCI deployment.

18.
arXiv (CS.CL) 2026-06-16

A Systematic Evaluation of Large Language Models for PTSD Severity Estimation: The Role of Contextual Knowledge and Modeling Strategies

Large language models (LLMs) are increasingly being used in a zero-shot (generative) fashion to assess mental health conditions, yet we have limited knowledge on what factors affect their accuracy. In this study, we use a clinical dataset of natural language narratives and self-reported PTSD severity scores from 1,437 individuals to comprehensively evaluate the performance of 11 state-of-the-art LLMs. To understand the factors affecting model's assessment accuracy, we systematically varied (i) contextual knowledge prompted to the models like subscale definitions, distribution summary, and interview questions, and (ii) modeling strategies including zero-shot vs few shot, amount of reasoning effort, model sizes, structured subscales vs direct scalar prediction, output rescaling and nine ensemble methods. Our findings indicate that (a) LLMs are most accurate when provided with detailed construct definitions and context of the narrative, even exceeding human raters agreement with self-reported scores; (b) increased reasoning effort leads to better estimation accuracy; (c) performance of open-weight models (Llama, DeepSeek) plateaus beyond 70B parameters while closed-weight (gpt-o3-mini, gpt-5) alternatives improve with newer generations; and (d) best performance is achieved when ensembling a supervised model with the zero-shot LLMs. Beyond agreement with self-reports, LLMs' estimates discriminated PTSD severity from depression, anxiety, and alcohol use, and prospectively predicted future mental healthcare expenditure. Together, these results suggest that contextual knowledge and modeling strategies meaningfully affect accuracy and clinical utility of LLM-based assessments of PTSD severity.

19.
arXiv (quant-ph) 2026-06-17

Quantum Computing Algebra (QCA), the theory and implementation

arXiv:2606.17621v1 Announce Type: new Abstract: We present a real geometric algebra framework designed for the direct translation of the Dirac formalism into geometric algebra representations. Unlike previous approaches based on positive-definite signatures, QCA employs a split-signature construction that enables a natural realization of quantum states and operators while simplifying computational implementation. We further present an implementation of QCA using the GAALOP software and show how quantum gates and multi-qubit systems can be efficiently represented and generated computationally. As an application, we demonstrate the use of QCA in quantum game theory, where the real-algebraic formulation provides computational advantages for modeling entangled strategies and quantum interactions. The proposed framework establishes a practical bridge between the abstract formalism of quantum computation and efficient geometric algebra implementations.

20.
arXiv (quant-ph) 2026-06-24

Higher-Order Adiabatic Elimination in Atom-Cavity Systems and Its Impact on Spin-Squeezing Generation

arXiv:2506.22383v4 Announce Type: replace Abstract: Spin-squeezed states are metrologically useful quantum states where entanglement allows for enhanced sensing with respect to the standard quantum limit. Key challenges include the efficient preparation of spin-squeezed states and the scalability of estimation precision with the number $N$ of probes. Recently, in the context of the generation of spin-squeezed states via coupling of three-level atoms to an optical cavity, it was shown that increasing the atom-cavity coupling can be detrimental to spin squeezing generation, an effect that is not captured by the standard second-order adiabatic cavity removal approximation. We describe adiabatic elimination techniques to derive an effective Lindblad master equation up to third order for the atomic degrees of freedom. Numerical simulations show that the spin squeezing scalability loss is correctly reproduced by the reduced open system dynamics, highlighting the role of higher-order contributions. Furthermore, we conjecture an extension beyond leading order of the adiabatic elimination technique to the case of conditional dynamics under quantum non-demolition continuous measurement and fast cavity loss, whose reliability is again confirmed by numerical simulation of the dynamics and the corresponding behavior of spin squeezing as a function of $N$.

21.
arXiv (CS.CL) 2026-06-17

SpeechDx: A Multi-Task Benchmark for Clinical Speech AI

Speech offers a uniquely informative window into health by simultaneously engaging neurological, motor, respiratory, and vocal systems. Current clinical speech AI methods have largely progressed through isolated condition-specific studies, making results difficult to compare and generalization difficult to assess. We introduce SpeechDx, a large-scale benchmark for clinical speech AI spanning 12 datasets and 27 tasks across diverse health conditions. To enable evaluation across shared clinical mechanisms, SpeechDx structures tasks by the stage of speech production they disrupt: conceptualization, formulation, and articulation. The benchmark tests generalization by including tasks with limited labeled data and evaluating the same health condition across multiple datasets, distinguishing clinically meaningful patterns from dataset artefacts. We systematically evaluate 12 state-of-the-art audio encoders across all tasks and under zero-shot cross-condition transfer. Results show that large-scale speech models represent the strongest overall baselines, domain-specific models improve performance only on closely matched tasks, and no current representation generalizes reliably across the clinical speech landscape. SpeechDx establishes a shared evaluation framework for tracking progress toward general-purpose clinical speech representations

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

GrowLoop: Self-Evolving Conversation Evaluation Seeded by Human

With the rapid advancement of large language models, evaluating human-likeness in open-ended conversation has become increasingly important. However, human-likeness is a form of tacit knowledge that humans perceive intuitively, yet the underlying criteria resist explicit formulation. Human judgments vary widely, with strong agreement on some cases and legitimate disagreement on others. Meanwhile, the criteria behind human judgments remain implicit, leaving no clear basis for constructing cases. Further, what counts as human-likeness is not static, but evolving with model capability and human expectations. Despite progress in evaluation methods such as expert-authored benchmarks, Reward Models, and self-evolving benchmarks, none addresses all three challenges simultaneously. Therefore, we propose GrowLoop, a self-evolving conversation evaluation system that continuously adapts as models advance and scenarios shift. Starting from minimal human seed annotations, LLM agents iteratively extract and refine evaluation rubrics through Heuristic Learning. Human-AI agreement is required where annotators converge, while only plausibility is expected where they diverge. Moreover, the Rubric-Case co-evolution mechanism enables continuous evolution. When the evaluation target shifts, new human seeds expand the system's coverage accordingly. When applied to human-likeness evaluation in open-ended conversation, the AI judge guided by these rubrics not only substantially outperforms existing methods in alignment with human judgments, but also uncovers issues that annotators overlook. The resulting benchmark effectively discriminates models across capability tiers and reveals where they fall short, while generalizing to new scenarios and adapting as models advance. Our work shifts the benchmarking paradigm from manual updates or difficulty scaling to comprehensive, continuous self-evolution.

24.
arXiv (CS.CV) 2026-06-15

ForceForget: Reinforcement Concept Removal for Enhancing Safety in Text-to-Image Models

With the advance of generative AI, the text-to-image (T2I) model has the ability to generate various contents. However, T2I models still can generate unsafe contents. To alleviate this issue, various concept erasing methods are proposed. However, existing methods tend to excessively erase unsafe concepts and suppress benign concepts contained in harmful prompts, which can negatively affect model utility. In this paper, we focus on eliminating unsafe content while maintaining model capability in safe semantic meaning interpretation by optimizing the concept erasing reward (CER) with reinforcement learning. To avoid overly content erasure, we introduce the Safe Adapter to project partial text embedding for efficient concept regulation in cross-attention layers. Extensive experiments conducted on different datasets demonstrate the effectiveness of the proposed method in alleviating unsafe content generation while preserving the high fidelity of benign images compared with existing state-of-the-art (SOTA) concept erasing methods. In terms of robustness, our method outperforms counterparts against red-teaming tools. Moreover, we showcase the proposed approach is more effective in emerging image-to-image (I2I) scenarios compared with others. Lastly, we extend our method to erase general concepts, such as artistic styles and objects. Disclaimer: This paper includes discussions of sexually explicit content that may be offensive to certain readers. All images used in this work are synthesized or from public datasets.

25.
arXiv (CS.AI) 2026-06-16

E-mem: Multi-agent based Episodic Context Reconstruction for LLM Agent Memory

arXiv:2601.21714v5 Announce Type: replace Abstract: The evolution of Large Language Model (LLM) agents towards System~2 reasoning, characterized by deliberative, high-precision problem-solving, requires maintaining rigorous logical integrity over extended horizons. However, prevalent memory preprocessing paradigms suffer from destructive de-contextualization. By compressing complex sequential dependencies into pre-defined structures (e.g., embeddings or graphs), these methods sever the contextual integrity essential for deep reasoning. To address this, we propose E-mem, a framework shifting from Memory Preprocessing to Episodic Context Reconstruction. Inspired by biological engrams, E-mem employs a heterogeneous hierarchical architecture where multiple assistant agents maintain uncompressed memory contexts, while a central master agent orchestrates global planning. Unlike passive retrieval, our mechanism empowers assistants to locally reason within activated segments, extracting context-aware evidence before aggregation. Evaluations on the LoCoMo benchmark demonstrate that E-mem achieves over 54\% F1, surpassing the state-of-the-art GAM by 7.75\%, while reducing token cost by over 70\%.