arXiv:2606.02363v1 Announce Type: new
Abstract: We study sequential decision-making in partially observable environments against strategic, adaptive opponents, modeled as partially observable Markov games (POMGs). The central challenge is to learn latent dynamics from partial observations while facing an adversary whose behavior depends on the learner's strategy, making standard regret notions inadequate. We prove that an epoch-based optimistic maximum-likelihood algorithm achieves $\tilde{O}(\sqrt{T})$ policy regret for fixed problem parameters, with explicit dependence on the horizon, adversary memory, confidence radius, and the aggregate Eluder dimension of the observable-operator class. The algorithm selects one policy per geometrically growing epoch using confidence sets built cumulatively from past data, which keeps the cost of comparing adversary responses across policies logarithmic in $T$. We also prove a lower bound matching the $\sqrt{T}$ and aggregate-Eluder-dimension dependence, up to problem-dependent and logarithmic factors. Finally, we extend the framework to horizon-adaptive guarantees and adversaries with geometric fading memory.
Science Journals
arXiv:2506.08186v3 Announce Type: replace
Abstract: Optical tweezers equipped with position detection allow for application of piconewton-scale forces and high-temporal-resolution measurements of nanometer-scale motion. While typically used for trapping microscopic objects, the optical tweezer detection pathway can also be used for a microscopy technique sensitive to nanometer-sized structures. Optical tweezers most commonly use back-focal-plane detection to determine the position of the trapped object. This technique involves analyzing the interference pattern between scattered and unscattered light. Despite the reliance on interference, we show that an image of an extended object can be understood as a sum of the images of individual point-like particles that make up the object. This allows for optical tweezers with back-focal-plane detection to be used as an imaging tool capable of determining the mass distribution of scanned structures. Furthermore, the sample-orientation-dependent detector response allows for a unique method of background subtraction. We demonstrate the quantitative imaging capabilities of optical tweezer microscopy by determining the size distributions multiple nearby particles and measuring the changing diameter of collagen fibrils. The background subtraction technique is demonstrated by imaging surface-bound microtubules with a strong background from protein aggregate co-adsorption. Optical tweezer microscopy allows for quantitative imaging of objects far from the coverslip surface. This makes it an excellent tool for studying the link between the structure and mechanics of microscopic systems.
arXiv:2506.08693v2 Announce Type: replace
Abstract: Large Language Models (LLMs) have rapidly evolved over the past few years and are currently evaluated for their efficacy within the domain of offensive cyber-security. While initial forays showcase the potential of LLMs to enhance security research, they also raise critical ethical concerns regarding the dual-use of offensive security tooling.
This paper analyzes a set of papers that leverage LLMs for offensive security, focusing on how ethical considerations are expressed and justified in their work. The goal is to assess the culture of AI in offensive security research regarding ethics communication, highlighting trends, best practices, and gaps in current discourse.
We provide insights into how the academic community navigates the fine line between innovation and ethical responsibility. Particularly, our results show that 13 of 15 reviewed prototypes (86.6\%) mentioned ethical considerations and are thus aware of the potential dual-use of their research. Main motivation given for the research was allowing broader access to penetration-testing as well as preparing defenders for AI-guided attackers.
arXiv:2606.02500v1 Announce Type: new
Abstract: Polar molecules are a promising platform for quantum-enhanced sensing and precision tests of fundamental physics, owing to their strong long-range dipolar interactions, broad sensitivity to electromagnetic fields, and sensitivity to potential physics beyond the Standard Model. However, the creation of metrologically useful entangled states in molecular systems has remained elusive. Here, we report the first observation of a class of metrologically useful entangled states - spin-squeezed states - in polar CaF molecules trapped in an optical tweezer array. The spin degree of freedom is encoded in rotational levels which are directly coupled by dipolar exchange interactions. By harnessing appropriate dynamical decoupling schemes we observe up to 3.0(3)dB of metrological gain, (2.2(3)dB without measurement correction) from direct exchange interactions. Using Floquet engineering, we further realize richer Hamiltonians that preserve spin squeezing while enabling the development of longer-range quantum correlations. Using site- and spin-resolved measurements we demonstrate that these entangled states enhance sensitivity to both homogeneous and spatially varying fields, and reveal strong non-classical correlations, including bipartite entanglement and Einstein-Podolsky-Rosen steering. Finally, we transfer the spin-squeezed states into long-lived and non-interacting hyperfine states, where the metrological enhancement persists for up to 100ms. Our results establish molecular optical tweezer arrays as a scalable platform for generating, controlling, characterizing, and storing entangled states of molecules, opening new opportunities for quantum-enhanced sensing and precision tests of fundamental physics.
arXiv:2606.02535v1 Announce Type: new
Abstract: Large-scale generative models have demonstrated remarkable capabilities across image generation and editing tasks. However, their performance in low-level vision tasks, which require pixel-wise control, remains insufficiently studied. To address this gap, we introduce \textbf{LL-Bench}, a comprehensive \textbf{Benchmark} for evaluating the capabilities of large-scale generative models on \textbf{L}ow-\textbf{L}evel vision tasks. The benchmark comprises 2,469 real-world degraded images covering 16 low-level degradation tasks, and 28,919 restored images produced by 10 state-of-the-art large-scale generative models and 21 conventional restoration models, which are annotated with 152,020 expert-level pairwise human preferences and 28,334 quality scores. Built upon LL-Bench, we present a systematic diagnosis that reveals the performance boundaries and unique failure modes of large-scale generative models across diverse low-level vision tasks, compared with conventional representative restoration approaches. Moreover, we investigate the effectiveness of current quality evaluation metrics on LL-Bench, which exhibit significant discrepancy with human ratings. To better align restored-image quality assessment with human preferences, we further propose \textbf{LL-Score}, an MLLM-based evaluator that captures both restoration quality and hallucination existence. Extensive experiments demonstrate that LL-score not only outperforms existing image quality assessment metrics, but also serves as a promising reward model for training generative models on low-level vision tasks.
arXiv:2606.02545v1 Announce Type: new
Abstract: Self-harm is a major public health concern, but current surveillance relying on hospital presentations is inadequate due to the low sensitivity of diagnostic codes. Emergency Department (ED) triage notes, recorded at the initial point of contact, provide a succinct summary of presentations and an opportunity to identify self-harm. We developed a three-stage approach, augmenting traditional machine learning with large language model-based screening and evidence extraction to detect self-harm in ED triage notes. We assessed model transferability across three Australian hospitals. Our approach showed AUPRCs of 0.887 +/- 0.016 and 0.884 +/- 0.012 during internal and external validation. Prospectively, it achieved AUPRC of 0.881 +/- 0.008 at the development site, and 0.879 +/- 0.012 and 0.816 +/- 0.015 at two external sites without site-specific retraining. A key advantage of the approach is that it enables identification of the primary self-harm method with an accuracy of 95%, supporting more granular surveillance beyond binary classification.
arXiv:2606.02345v1 Announce Type: cross
Abstract: Many machine learning problems, including similarity learning, ranking, and clustering, rely on empirical pairwise loss functions whose quadratic computational cost quickly becomes prohibitive at scale. We demonstrate how a frugal approach that retains only a fraction of the available information on pairs can achieve estimation or optimization performance comparable to that obtained by using all pairs, by leveraging survey sampling techniques. A central finding, supported by both theory and experiments, is that such sampling plans must target pairs directly rather than individual observations. In particular, for pairwise losses between high-dimensional vectors such as embeddings in vision or graph learning, assigning higher inclusion probabilities to informative pairs using suitable auxiliary information yields performance close to full pairwise evaluation, providing a principled and theoretically grounded trade-off between accuracy and computational cost.
arXiv:2601.14750v4 Announce Type: replace
Abstract: Chain-of-Thought (CoT) prompting has achieved remarkable success in unlocking the reasoning capabilities of Large Language Models (LLMs). Although CoT prompting enhances reasoning, its verbosity imposes substantial computational overhead. Recent works often focus exclusively on outcome alignment and lack supervision on the intermediate reasoning process. These deficiencies obscure the analyzability of the latent reasoning chain. To address these challenges, we introduce Render-of-Thought (RoT), the first framework to reify the reasoning chain by rendering textual steps into images, making the latent rationale explicit and traceable. Specifically, we leverage the vision encoders of existing Vision Language Models (VLMs) as semantic anchors to align the vision embeddings with the textual space. This design ensures plug-and-play implementation without incurring additional pre-training overhead. Extensive experiments on mathematical and logical reasoning benchmarks demonstrate that our method achieves 3-4x token compression and substantial inference acceleration compared to explicit CoT. Furthermore, it maintains competitive performance against other methods, validating the feasibility of this paradigm. Our code is available at https://github.com/TencentBAC/RoT
arXiv:2603.16262v2 Announce Type: replace
Abstract: The previous work (arXiv:2508.04635) of the free complement (FC) method with Gaussian expanded complement functions adopts the Slater initial wavefunction. This may introduce an exponential complexity of the variational coefficients associated to the Gaussian complement functions with respect to the number of electrons at a given order before the overlap matrix based selection, for more than one Gaussian function used in the expansion. The present work uses decontractions via the distinct exponents introduced by the $g$ functions to avoid this scenario at low order of the FC method. The exponential number of the variational parameters is postponed to higher orders of the FC expansion.
arXiv:2504.05871v3 Announce Type: replace
Abstract: The increasing deployment of intelligent agents in digital ecosystems, such as social media platforms, has raised significant concerns about traceability and accountability, particularly in cybersecurity and digital content protection. Traditional large language model (LLM) watermarking techniques, which rely on token-level manipulations, are ill-suited for agents due to the challenges of behavior tokenization and information loss during behavior-to-action translation. To address these issues, we propose Agent Guide, a novel behavioral watermarking framework that embeds watermarks by guiding the agent's high-level decisions (behavior) through probability biases, while preserving the naturalness of specific executions (action). Our approach decouples agent behavior into two levels, behavior (e.g., choosing to bookmark) and action (e.g., bookmarking with specific tags), and applies watermark-guided biases to the behavior probability distribution. We employ a z-statistic-based statistical analysis to detect the watermark, ensuring reliable extraction over multiple rounds. Experiments in a social media scenario with diverse agent profiles demonstrate that Agent Guide achieves effective watermark detection with a low false positive rate. Our framework provides a practical and robust solution for agent watermarking, with applications in identifying malicious agents and protecting proprietary agent systems.
arXiv:2603.00829v2 Announce Type: replace
Abstract: Safe deployment of Large Language Model (LLM) agents in autonomous settings requires reliable oversight mechanisms. A central challenge is detecting scheming, where agents covertly pursue misaligned goals. One approach to mitigating such risks is LLM-based monitoring: using language models to examine agent behaviors for suspicious actions. We study constitutional black-box monitors: prompted classifiers that detect scheming using only externally observable inputs and outputs, optimized on synthetic data generated from natural-language behavior specifications. We introduce two pipelines for generating synthetic agent trajectories, STRIDE (iterative refinement) and Gloom (agent-environment simulation), from which we generate 1,000 samples each. We optimize frontier LLM monitors on these datasets via prompt sweeps, human refinement, and automated prompt optimization, and evaluate performance on 7,500 held-out trajectories from ControlArena, a suite of grounded environments where agents operate in more realistic contexts. Our results demonstrate that monitors selected purely on synthetic data can generalize to more realistic environments, capturing a meaningful scheming signal. However, we find that performance saturates quickly in our setting, with simple prompt sweeps matching the results of more extensive optimization. Pushing beyond this limit yields no further improvements and instead leads to overfitting.
arXiv:2603.22999v3 Announce Type: replace
Abstract: Recent advances in visual language models have enabled autonomous agents for complex reasoning, tool use, and document understanding. However, existing document agents mainly transform papers into static artifacts such as summaries, webpages, or slides, which are insufficient for technical papers involving dynamic mechanisms and state transitions. In this work, we propose a Paper-to-Interactive-System Agent that converts research papers into executable interactive web systems. Given a PDF paper, the agent performs end-to-end processing without human intervention, including paper understanding, system modeling, and interactive webpage synthesis, enabling users to manipulate inputs and observe dynamic behaviors. To evaluate this task, we introduce a benchmark of 19 research papers paired with expert-built interactive systems as ground truth. We further propose PaperVoyager, a structured generation framework that explicitly models mechanisms and interaction logic during synthesis. Experiments show that PaperVoyager significantly improves the quality of generated interactive systems, offering a new paradigm for interactive scientific paper understanding.
arXiv:2603.03741v2 Announce Type: replace
Abstract: To improve generalization and resilience in human-robot collaboration (HRC), robots must contend with diverse combinations of human behaviors and contexts, motivating multi-agent reinforcement learning (MARL). However, inherent heterogeneity between robots and humans creates a rationality gap (RG), where decentralized policy updates deviate from cooperative joint optimization. The resulting learning problem is a general-sum differentiable game, so independent policy-gradient updates can oscillate or diverge without added structure. We propose heterogeneous-agent Lyapunov policy optimization (HALO), a framework that stabilizes decentralized MARL by enforcing Lyapunov-based contraction in policy-parameter space. Unlike Lyapunov-based safe RL, which targets state/trajectory constraints in constrained Markov decision processes, HALO uses Lyapunov certification to stabilize decentralized policy learning. HALO rectifies decentralized gradients via optimal quadratic projections, ensuring monotonic contraction of RG and enabling effective exploration of open-ended interaction spaces. Extensive simulations and real-world humanoid-robot experiments show that this certified stability improves generalization and robustness in collaborative corner cases. Our project website is available at https://HaoZhang-THU.github.io/HALO/.
arXiv:2604.11283v2 Announce Type: replace
Abstract: Recent progress in multimodal large language models (MLLMs) is reshaping video translation from a cascaded pipeline of automatic speech recognition, machine translation, text-to-speech, and lip synchronization into a unified multimodal reasoning and generation problem. High-quality video translation requires not only semantic fidelity, but also temporal alignment, speaker consistency, and emotional expressiveness across visual, acoustic, and linguistic streams. This survey provides a focused review of MLLM-enabled video translation through a role-oriented taxonomy. We organize MLLM-enabled and MLLM-relevant studies into three functional roles: Semantic Reasoner, which grounds translation in video understanding, temporal reasoning, and multimodal fusion; Expressive Performer, which supports controllable and context-aware speech generation; and Visual Synthesizer, which enables lip synchronization and visually coherent speaker rendering. We further summarize representative datasets, benchmarks, and metrics for each role, and discuss how current evaluation protocols fall short of end-to-end video translation requirements. Finally, we identify open challenges in long-form video understanding, temporal modeling, multimodal alignment, multilingual robustness, and responsible deployment, outlining future directions for natural and trustworthy cross-lingual video communication.
TrafficClaw: A Generalizable LLM Agent in the Unified Physical Environment for Urban Traffic Control
arXiv:2604.17456v2 Announce Type: replace
Abstract: Large language model (LLM) agents have shown strong capabilities in long-horizon reasoning, tool use, and decision-making in digital environments, yet extending them to physically grounded systems remains challenging. Unlike web, code, or game environments, where objectives are often weakly coupled, physical systems evolve through tightly coupled dynamics in which local interventions propagate across interacting subsystems over time. Urban traffic control exemplifies this challenge, as traffic signals, freeways, public transit, and taxi systems continuously interact through shared spatial infrastructure and temporal mobility demand. Existing optimization, reinforcement learning (RL), and LLM-based approaches are largely designed for isolated subsystems, limiting coordinated reasoning and system-level optimization. We propose TrafficClaw, a LLM-based generalizable traffic control agent for physical urban systems. TrafficClaw operates within a unified traffic environment that exposes coupled urban dynamics and feedback, performs executable spatiotemporal reasoning with persistent memory for long-horizon adaptation, and leverages multi-stage agentic RL for coordinated system-level optimization. Experiments across three metropolitan regions and six traffic-control tasks demonstrate strong generalization, robustness, and cross-subsystem coordination. Our project is available at https://github.com/usail-hkust/TrafficClaw.
arXiv:2510.00943v5 Announce Type: replace
Abstract: Digital control has become increasingly widespread in modern power electronic converters. When acquiring feedback signals such as the inductor current, synchronizing the analog-to-digital converter (ADC) with the digital pulse-width modulator (DPWM) is commonly employed to accurately track their steady-state average. However, the small-signal implications of such synchronization have not been investigated. This paper presents an exact small-signal model for digitally controlled buck converters operating in forced continuous-conduction mode (FCCM) under constant-frequency current-mode control, explicitly accounting for DPWM-ADC synchronization. Using a sampled-data framework, the proposed model captures all sideband effects introduced by the sampling process, yielding precise predictions of both analog and digital loop gains, even at frequencies beyond the switching and sampling frequencies. Both asymmetrical and symmetrical carrier modulations are considered. Furthermore, the digital loop gain is derived in closed form using the modified z-transform, enabling low-complexity compensator design and stability assessment. Within this framework, the analog loop gain can be directly obtained from the digital loop gain, thereby eliminating the need for computationally intensive infinite series evaluations. The validity of the proposed model is confirmed through both simulation and experimental results.
arXiv:2605.02640v2 Announce Type: replace
Abstract: As artificial intelligence (AI), including machine learning (ML) models and foundation models (FMs), are increasingly deployed in high-stakes domains, ensuring their trustworthiness has become a central challenge. However, the core trustworthy AI objectives, such as fairness, robustness, privacy, and explainability, are hard to achieve simultaneously, especially while preserving utility. This position paper argues that causality is necessary to understand and balance trade-offs in performance and multiple objectives of trustworthy AI. We ground our arguments in re-interpreting trustworthy AI trade-offs as incompatible invariance requirements under different changes to the data-generating process. We then illustrate this argument through case-study analyses from the literature and a stylized synthetic-data simulation, showing that causality provides a unifying framework for understanding how trade-offs in trustworthy AI arise and how they can be softened or resolved through selective invariance. This perspective applies to both classical ML models and large-scale FMs. Finally, we outline open challenges and opportunities for using causality to build both trustworthy and high-performing AI.
arXiv:2510.09330v3 Announce Type: replace
Abstract: Ensuring that large language models (LLMs) comply with safety requirements is a central challenge in AI deployment. Existing alignment approaches primarily operate during training, such as through fine-tuning or reinforcement learning from human feedback, but these methods are costly and inflexible, requiring retraining whenever new requirements arise. Recent efforts toward inference-time alignment mitigate some of these limitations but still assume access to model internals, which is impractical, and not suitable for third party stakeholders who do not have access to the models. In this work, we propose a model-independent, black-box framework for safety alignment that does not require retraining or access to the underlying LLM architecture. As a proof of concept, we address the problem of trading off between generating safe but uninformative answers versus helpful yet potentially risky ones. We formulate this dilemma as a two-player zero-sum game whose minimax equilibrium captures the optimal balance between safety and helpfulness. LLM agents operationalize this framework by leveraging a linear programming solver at inference time to compute equilibrium strategies. Our results demonstrate the feasibility of black-box safety alignment, offering a scalable and accessible pathway for stakeholders, including smaller organizations and entities in resource-constrained settings, to enforce safety across rapidly evolving LLM ecosystems.
UrbanFusion: Stochastic Multimodal Fusion for Contrastive Learning of Robust Spatial Representations
arXiv:2510.13774v2 Announce Type: replace
Abstract: Forecasting urban phenomena such as housing prices and public health indicators requires the effective integration of various geospatial data. Current methods primarily utilize task-specific models, while recent generic models for spatial representations often support only limited modalities and lack multimodal fusion capabilities. To overcome these challenges, we present UrbanFusion, a spatial representation model that features Stochastic Multimodal Fusion (SMF). The framework employs modality-specific encoders to process different types of inputs, including street view imagery, remote sensing data, cartographic maps, and points of interest (POIs) data. These multimodal inputs are integrated via a Transformer-based fusion module that learns unified representations. An extensive evaluation across 41 tasks in 56 cities worldwide demonstrates UrbanFusion's strong generalization and predictive performance compared to state-of-the-art GeoAI models. Specifically, it 1) outperforms prior models on location-encoding, 2) allows multimodal input during inference, and 3) generalizes well to regions unseen during training. UrbanFusion can flexibly utilize any subset of available modalities for a given location during both pretraining and inference, enabling broad applicability across diverse data availability scenarios.
arXiv:2510.17045v2 Announce Type: replace
Abstract: Video reasoning using Large Multimodal Models (LMMs) relies on costly reinforcement learning (RL) and verbose chain-of-thought, resulting in substantial computational overhead during both training and inference. Moreover, the mechanisms that control the thinking process in these reasoning models are very limited. In this paper, we use the entropy of the model's output distribution as a signal to study and guide reasoning behavior. We discover that high-quality models exhibit a characteristic pattern of micro-exploration and micro-exploitation cycles, followed by a later entropy peak (i.e., longer thinking) and a lower final entropy, indicating more deliberate exploration and confident convergence (i.e., avoid excessive randomness while the model is exploring or thinking through an answer). We then use these novel, theoretically-grounded insights to introduce V-Reason (Video-Reason), an inference-time optimization method that adapts the value cache of the LMM through a lightweight, trainable controller. Our proposed controller is guided by an entropy-based objective, to tune the model's behavior directly at inference, without using any RL or supervised fine-tuning. Our experiments show that V-Reason significantly outperforms the base instruction-tuned models on many video reasoning datasets, narrowing the gap with RL models to within 0.6% accuracy on average. We achieve this without any training, while offering efficiency benefits: V-Reason uses 58.6% fewer tokens than the RL model. Project Page https://deepaksridhar.github.io/vreason.github.io/
arXiv:2510.21364v2 Announce Type: replace
Abstract: Transformer models have revolutionized NLP, yet many morphologically rich languages remain underrepresented in large-scale pre-training efforts. With SindBERT, we set out to chart the seas of Turkish NLP, providing the first large-scale RoBERTa-based encoder for Turkish. Trained from scratch on 312~GB of Turkish text (mC4, OSCAR23, Wikipedia), SindBERT is released in both base and large configurations, representing the first large-scale encoder-only language model available for Turkish. We evaluate SindBERT on part-of-speech tagging, named entity recognition, offensive language detection, and the TurBLiMP linguistic acceptability benchmark. Our results show that SindBERT performs competitively with existing Turkish and multilingual models, with the large variant achieving the best scores in two of four tasks but showing no consistent scaling advantage overall. This flat scaling trend, also observed for XLM-R and EuroBERT, suggests that current Turkish benchmarks may already be saturated. At the same time, comparisons with smaller but more curated models such as BERTurk highlight that corpus quality and diversity can outweigh sheer data volume. Taken together, SindBERT contributes both as an openly released resource for Turkish NLP and as an empirical case study on the limits of scaling and the central role of corpus composition in morphologically rich languages. The SindBERT models are released under the MIT license and made available in both fairseq and Huggingface formats.
arXiv:2605.27835v2 Announce Type: replace
Abstract: We introduce CAREF, a parameter-efficient fine-tuning framework that jointly optimizes predictive accuracy and explanation faithfulness via calibration-aware regularization. At its core, CAREF couples entropy-based calibration with token-level sparsity control through a single unified loss, the Calibration-Aware Regularization for Explanation Faithfulness (LSCED), without requiring rationale supervision. Evaluated on four NLE benchmarks (COS-E, ECQA, ComVE, e-SNLI) with Flan-T5, our lightweight CAREF-AQ variant attains the best average accuracy (89.04) and explanation alignment (81.00 nBERT) using only 6.43% of trainable parameters, outperforming LoRA and AdaLoRA. To our knowledge, CAREF is the first method to unify entropy and sparsity regularization in a single training objective for interpretable LLM fine-tuning.
arXiv:2511.13487v3 Announce Type: replace-cross
Abstract: This study presents a systematic evaluation of time-frequency feature design for binaural sound source localization (SSL), focusing on how feature selection influences model performance across diverse conditions. We investigate the performance of a convolutional neural network (CNN) model using various combinations of amplitude-based features (magnitude spectrogram, interaural level difference - ILD) and phase-based features (phase spectrogram, interaural phase difference - IPD). Evaluations on in-domain and out-of-domain data with mismatched head-related transfer functions (HRTFs) reveal that carefully chosen feature combinations often outperform increases in model complexity. While two-feature sets such as ILD + IPD are sufficient for in-domain SSL, generalization to diverse content requires richer inputs combining channel spectrograms with both ILD and IPD. Using the optimal feature sets, our low-complexity CNN model achieves competitive performance. Our findings underscore the importance of feature design in binaural SSL and provide practical guidance for both domain-specific and general-purpose localization.
arXiv:2511.21651v2 Announce Type: replace-cross
Abstract: Ground state energy estimation for strongly correlated quantum systems remains a central challenge in computational physics and chemistry. While tensor network methods like DMRG provide efficient solutions for one-dimensional systems, higher-dimensional problems remain difficult. Here we present a variational double bracket flow (vDBF) algorithm that leverages Pauli Propagation, a technique originally developed for classical simulation of quantum circuits, to efficiently approximate ground state energies. By combining greedy operator selection with coefficient-based fluctuation truncation and energy-variance extrapolation, we obtain results with sub-1% relative accuracy compared to DMRG benchmarks for the Heisenberg and Hubbard models in one and two dimensions. For a 10x10 Heisenberg lattice (100 qubits), vDBF obtains accurate results in approximately 1 minute on a single CPU thread, compared to over 50 hours on 64 threads for DMRG. For the 8x8 half-filled Hubbard model, corresponding to 128 qubits, vDBF reaches the 1% error regime in less than one hour, while our DMRG calculations required more than 10 hours on 64 threads. We further test vDBF on the 84-qubit {\pi}-valence active space of hexabenzocoronene, where the tighter-threshold calculations achieve sub-1% agreement with DMRG. These results demonstrate that classical simulation techniques developed in the context of quantum advantage benchmarking can provide practical tools for many-body physics.
arXiv:2512.02328v2 Announce Type: replace-cross
Abstract: Selecting an effective docking algorithm is highly context-dependent, and no single method performs reliably across structural, chemical, and protocol regimes. MolAS is a lightweight algorithm-selection model that predicts per-algorithm performance from pretrained protein and ligand embeddings using attentional pooling and a shallow residual decoder. With hundreds to a few thousand labelled complexes, MolAS achieves up to a 15 percentage-point absolute improvement over the single-best solver (SBS) and closes 17--66\% of the Virtual Best Solver (VBS)--SBS gap across five docking benchmarks. Analyses of selection frequencies, margin-conditioned reliability, and benchmark-level oracle structure indicate that MolAS is most effective when the workflow-defined oracle landscape has low winner entropy and a reasonably separable top-solver region, but degrades under protocol mismatch that shifts solver rankings and changes the induced labels. These results suggest that, in the evaluated regime, robustness is limited less by representational capacity than by workflow- and protocol-induced instability in solver hierarchies, positioning MolAS as an in-domain selector for fixed pipelines and as a diagnostic tool for assessing when docking algorithm selection is well-posed.