arXiv:2605.27454v2 Announce Type: replace-cross
Abstract: X-ray computed tomography (XCT) is widely used for non-destructive testing of Nomex honeycomb structures in aerospace manufacturing, but industrial inspection still relies heavily on manual interpretation and supervised models trained on limited labeled data. This work introduces NL-MambaXCT, a Mamba-based framework that combines self-supervised masked image modelling with a Nested Learning (NL) formulation for automated, label-efficient defect classification from production XCT slices. The backbone is a four-stage 2D encoder with RegNet convolutional blocks in the early stages and Mamba-based sequence mixing with attention in the deeper stages. It is pretrained by masked image modelling on 19,961 unlabeled industrial XCT slices and fine-tuned on 2,000 relabeled Nomex XCT slices split by production order. NL is instantiated through two-timescale parameter dynamics: selected projections maintain slow exponential-moving-average traces alongside fast weights, while a deep-momentum optimizer introduces an additional slow parameter-update trajectory. On the held-out test set, the MIM-pretrained NL-MambaXCT model achieves 96.91% accuracy and 96.8% macro F1, outperforming CNN, attention, and single-timescale Mamba baselines by 3.11--10.31 percentage points in accuracy. The results suggest that combining masked self-supervision with NL-style fast/ slow learning dynamics is a promising strategy for robust defect classification in Nomex honeycomb XCT inspection.
Science Journals
arXiv:2602.02890v2 Announce Type: replace
Abstract: Model soups are strange and strangely effective combinations of parameters. They take a model (the stock), fine-tune it into multiple models (the ingredients), and then mix their parameters back into one model (the soup) to improve predictions. While all known soups require supervised learning, and optimize the same loss on labeled data, our recipes for Self-Soupervision generalize soups to self-supervised learning (SSL). Our Self-Souping lets us flavor ingredients on new data sources, e.g. from unlabeled data from a task for transfer or from a shift for robustness. We show that Self-Souping on corrupted test data, then fine-tuning back on uncorrupted train data, boosts robustness by +3.5% (ImageNet-C) and +7% (LAION-C). Self-Soupervision also unlocks countless SSL algorithms to cook the diverse ingredients needed for more robust soups. We show for the first time that ingredients can differ in their SSL hyperparameters -- and more surprisingly, in their SSL algorithms. We cook soups of MAE, MoCoV3, MMCR, and LeJEPA ingredients that are more accurate than any single SSL ingredient.
arXiv:2604.25417v3 Announce Type: replace
Abstract: We present a novel and unifying framework for constructing spectral approximations to fractional integral operators. These spectral approximations are based on transplanted Chebyshev polynomials, which are obtained by composing Chebyshev polynomials with a variable transform. When an algebraic transform is used, the framework produces spectral approximations based on Jacobi fractional polynomials. When an exponential transform is used, it yields a versatile spectral approximation that is applicable to a much broader class of fractional calculus problems. The construction of such spectral approximations is both numerically stable and optimal in terms of complexity. These spectral approximations lead to stable and fast spectral methods for fractional calculus. The spectral approximation based on the double-exponential transform is demonstrated through extensive numerical examples that are intractable for existing spectral methods.
arXiv:2604.25928v2 Announce Type: replace
Abstract: Retrieval-Augmented Generation (RAG) frameworks typically process all queries through a one-size-fits-all pipeline, ignoring the heterogeneous cognitive demands of different tasks. This cognitive-blind approach causes two failure modes: cascading errors when low-level factual gaps trigger hallucinated reasoning, and reasoning-answer inconsistency in higher-order analytical tasks. We introduce CogRAG, a training-free, domain-agnostic framework that tackles these heterogeneous cognitive demands via stratified retrieval and reasoning. Inspired by Bloom's Taxonomy, CogRAG uses the predicted cognitive load of a query as a central control signal that coordinates two modules: Cognition-Adaptive Evidence Refinement supplements missing context via fact-centric or option-centric paths, and Cognition-Stratified Structured Reasoning replaces unconstrained chain-of-thought with cognition-aligned reasoning templates. We evaluate CogRAG on a demanding professional testbed, the Registered Dietitian qualification examination. CogRAG effectively reduces early-stage factual errors and eliminates reasoning-answer inconsistency, raising Qwen3-8B accuracy from 73.4\% to 85.8\% in single-choice mode and from 63.3\% to 80.5\% in scenario mode. These results highlight cognitive-stratified control as an effective, generalizable paradigm for reliable complex reasoning in large language models.
arXiv:2604.26594v3 Announce Type: replace
Abstract: Antarctic sea ice has undergone unprecedented changes in recent years, raising questions about how this key geophysical system is responding to climate change. Decades of slow expansion were replaced by a precipitous decline in 2014-2017, a subsequent apparent recovery, and a renewed collapse from 2022 to the present. We diagnosed sea ice concentration (SIC) from satellite observations with a hierarchical decomposition method based on Dynamic Mode Decomposition (DMD) that finds coherent spatiotemporal modes. We find that the 2014-2017 decline and apparent recovery are the result of interacting interannual modes and that a climate change signal emerges in 2012, which becomes unambiguous by 2022 when it dominates over interannual variability. These rapid changes underscore the need for seasonal-to-annual forecasts of SIC. However, existing forecasts are subject to limited prediction horizons combined with high computational costs. Our predictive DMD model (IceDMD) is regularised to prioritize the stationary spatiotemporal modes found by the decomposition. The predictive model can forecast SIC anomalies in 2023-2024 up to two years in advance, outperforming all existing approaches with the additional benefits of physical interpretability and extremely cheap computational cost. Finally, this framework for regularising predictive DMD models can be generalized to a range of multi-scale systems.
arXiv:2604.27147v3 Announce Type: replace
Abstract: In generative modeling, we often wish to produce samples that maximize a user-specified reward such as aesthetic quality or alignment with human preferences, a problem known as \textit{guidance}. Despite their widespread use, existing guidance methods either require expensive multi-particle, many-step schemes or rely on poorly understood approximations. We reformulate guidance as a \textit{deterministic optimal control problem}, yielding a hierarchy of algorithms that subsumes existing approaches at the coarsest level. We show that the \textit{flow map}, an object of significant recent interest for its role in fast inference, arises naturally in the optimal solution. Based on this observation, we propose \textbf{Flow Map Reward Guidance (FMRG)}: a training-free, \textit{single-trajectory} framework that uses the flow map to both integrate and guide the flow. At text-to-image scale, FMRG matches or surpasses baselines across inverse problems and reward-guided generation with \textbf{as few as 3 NFEs}, giving at least an order-of-magnitude speedup in comparison to prior state of the art. Code is available at https://github.com/jrrhuang/fmrg.
arXiv:2511.21731v2 Announce Type: replace
Abstract: We present the results of cognitive tests on conceptual combinations, performed using specific Large Language Models (LLMs) as test subjects. In the first test, performed with ChatGPT and Gemini, we show that Bell's inequalities are significantly violated, which indicates the presence of a 'non-classical probability model' with probabilities that do not satisfy Kolmogorov's axioms. In the second test, also performed using ChatGPT and Gemini, we identify the presence of 'Bose-Einstein statistics', rather than the intuitively expected 'Maxwell-Boltzmann statistics', in the distribution of the words contained in large-size texts. Interestingly, these findings mirror the results previously obtained in both cognitive tests with human participants and information retrieval tests on large corpora. Taken together, they point to the 'systematic emergence of non-classical quantum-like structures in conceptual-linguistic domains', regardless of whether the cognitive agent is human or artificial. Although LLMs are classified as neural networks for historical reasons, we believe that a more essential form of knowledge organization takes place in the distributive semantic structure of vector spaces built on top of the neural network. It is this meaning-bearing structure that lends itself to a phenomenon of evolutionary convergence between human cognition and language, slowly established through biological evolution, and LLM cognition and language, emerging much more rapidly as a result of self-learning and training. We analyze various aspects and examples that contain evidence supporting the above hypothesis. We also advance a unifying framework that explains the pervasive quantum organization of meaning that we identify.
arXiv:2606.02977v1 Announce Type: new
Abstract: Multimodal user interfaces increasingly combine speech, gesture, vision, gaze, touch, biosignals, and other sensor data. Recent toolkits from the past five years, such as Geno, Multisensor-Pipeline (MSP), ReactGenie, and EmoSync, aim to make it easier for developers to prototype such interfaces, while older work such as WAMI shows how early web-based multimodal systems were conceived. Yet the field still lacks a systematic and reusable way to compare what these toolkits actually support, how much implementation work they offload from developers, and which evaluation strategies are appropriate for them. This paper reframes an HCI seminar draft into a benchmarking framework paper for multimodal user interface toolkits. Rather than reporting completed empirical results, it proposes a structured benchmark based on document analysis, technical comparison, and a future developer-based evaluation. The framework is organized around three dimensions: modality coverage and interaction abstraction, developer experience and workflow, and experimental and integration support. The paper illustrates the framework through five representative toolkits: Geno, MSP, ReactGenie, WAMI, and EmoSync. The contribution is a reusable benchmark template that future researchers can instantiate with empirical measurements, developer studies, and additional multimodal toolkits.
arXiv:2511.16275v4 Announce Type: replace
Abstract: Reliable uncertainty quantification (UQ) is essential for deploying large language models (LLMs) in safety-critical scenarios, as it enables them to abstain from responding when uncertain, thereby avoiding hallucinations, i.e., plausible yet factually incorrect responses. However, while semantic UQ methods have achieved advanced performance, they overlook latent semantic structural information that could enable more precise uncertainty estimates. In this paper, we propose \underline{Se}mantic \underline{S}tructural \underline{E}ntropy ({SeSE}), a principled black-box UQ framework applicable to both open- and closed-source LLMs. To reveal the intrinsic structure of the semantic space, SeSE constructs its optimal hierarchical abstraction through an encoding tree with minimal structural entropy. The structural entropy of this encoding tree thus quantifies the inherent uncertainty within LLM semantic space after optimal compression. Additionally, unlike existing methods that primarily focus on simple short-form generation, we extent SeSE to provide interpretable, granular uncertainty estimation for long-form outputs. We theoretically prove that SeSE generalizes semantic entropy, the gold standard for UQ in LLMs, and empirically demonstrate its superior performance over strong baselines across 24 model-dataset combinations.
arXiv:2605.01712v2 Announce Type: replace
Abstract: Pareto set learning (PSL) is an emerging paradigm in multi-objective optimization that trains neural networks to map preference vectors to Pareto optimal solutions. However, existing PSL methods primarily focus on solving a single multi-objective optimization problem at a time. This limitation not only increases computational costs in multi-objective multitask optimization scenarios by requiring a separate model for each task, but also fails to exploit the inter-task correlations across tasks. To address this, we propose a Cross-tAsk correlation-aware Pareto Set Learning (CoAction) framework, which leverages task-aware transformer to handle multiple tasks simultaneously. Specifically, by assigning task-specific embedding vectors to individual tasks, the model effectively distinguishes between tasks while facilitating knowledge sharing among them. We utilize a Transformer encoder as the backbone architecture to leverage its self-attention mechanism for capturing complex task dependencies. The proposed approach is evaluated on comprehensive multitask test suites covering both benchmark problems and real-world applications, demonstrating effectiveness and competitive performance in Hypervolume, Range, and Sparsity.
arXiv:2605.03299v2 Announce Type: replace
Abstract: Cross-lingual topic modeling aims to discover shared semantic structures across languages, yet existing models depend on sparse bilingual resources and often yield incoherent or weakly aligned topics. Recent LLM-based refinements improve interpretability but are costly, document-level, and prone to hallucination, with prior white-box approaches requiring inaccessible token probabilities. We propose LLM-XTM, a framework that integrates LLM-guided topic refinement with self-consistency uncertainty quantification, enabling black-box, stable, and scalable enhancement of cross-lingual topic models. Experiments on multilingual corpora show that LLM-XTM achieves superior topic coherence and alignment while reducing reliance on bilingual dictionaries and expensive LLM calls.
arXiv:2606.01532v2 Announce Type: replace
Abstract: Positional encoding (PE) is widely viewed as necessary for transformers to process ordered sequences: without them, the next-token map appears permutation-invariant in its context tokens. This intuition underlies all prior universality results, which rely on positional information to prove that transformers with chain-of-thought can perform arbitrary computation, i.e., they are Turing complete. We revisit this belief in the regime most relevant to long-form reasoning, where generation proceeds through a finite sliding context window. Our opening perception is that the window mechanism itself (mildly) breaks the permutation symmetry. To distill and precisely capture the degree of this added expressiveness, we introduce an abstract autoregressive model, the HIST model, in which each update depends only on constant-size internal state and the token-count histogram within the current window. We prove that this HIST model is Turing complete by showing that the evolution of the window can reveal the token that has just left the window, which suffices to simulate Turing-complete Post machines. We then construct a sliding-window transformer over a constant-size token alphabet, without PE, and show that it can simulate the HIST model. Our result demonstrates that positional encodings are not indispensable for transformers to perform universal computation: The window sliding itself already breaks permutation symmetry and captures sufficient positional information.
arXiv:2606.01166v2 Announce Type: replace
Abstract: Computer-use agents extend language models from text generation to sustained interaction with files, terminals, browsers, and external tools. This shift creates safety risks that are difficult to detect from isolated prompts or final responses, because harm often emerges only through multi-step execution traces whose individual actions appear locally benign. We introduce BraveGuard, a self-evolving defense framework for training guard models from open-world threat signals and realistic agent trajectories. BraveGuard mines recent research sources to identify emerging risks and attack patterns, instantiates them as executable computer-use tasks, collects agent rollouts, and derives trajectory-level supervision for guard model training. As new threats and validation failures appear, the pipeline can be repeated, yielding an adaptive defense loop rather than a static, benchmark-driven training process. We instantiate BraveGuard by training multiple guard backbones, including Qwen3-Guard and Llama-Guard variants, and evaluate the resulting guards on trajectory-level agent-safety benchmarks. BraveGuard consistently improves safety detection across computer-use trajectories. On AgentHazard, it substantially improves detection accuracy over off-the-shelf guard models, with accuracy increasing from 38.79% to 82.38% under the averaged guard-model setting. These results show that guard supervision grounded in open-world threat discovery and realistic agent execution can improve safety monitoring beyond fixed taxonomies and synthetic prompt-level data. BraveGuard offers a scalable path toward adaptive defenses for computer-use agents facing evolving real-world risks.
arXiv:2606.02736v1 Announce Type: new
Abstract: Two-dimensional particle-in-cell simulations of an inductively coupled plasma (ICP) are used to investigate the influence of radio-frequency (RF) current waveform and frequency on plasma characteristics, collision processes, and the electron velocity distribution function driven by asymmetric triangular waveform current.
arXiv:2606.03338v1 Announce Type: new
Abstract: Self-supervised learning (SSL) has emerged as a powerful paradigm for learning meaningful representations from unlabeled data. However, the standard protocol for evaluating these representations, linear probing, is computationally expensive, sensitive to hyperparameters, and provides limited insight into the geometric structure of the representation space. In this work, motivated by connections between neural network generalization and intrinsic dimension (ID) we propose IdEst, a method for estimating the ID of SSL representations via the Minimum Spanning Tree dimension estimator ($\mathrm{dim}_\mathrm{MST}$). Across diverse datasets, architectures, and SSL pretraining objectives, we show that IdEst strongly correlates with downstream linear probe performances. Furthermore, we demonstrate that IdEst enables efficient hyperparameter selection, significantly reducing the computational cost compared to supervised alternatives. Our results highlight intrinsic dimensionality as a principled geometric proxy for assessing SSL representations, complementing standard supervised probing protocols.
arXiv:2605.03358v3 Announce Type: replace
Abstract: Clinicians trace cephalometric radiographs following a structured anatomical workflow, yet no prior system encodes this into computation. We present a five-phase anatomy-guided pipeline producing confidence-weighted spatial priors that shape HRNet-W32 training, achieving 1.04 mm mean radial error on 25 landmarks across 1,502 radiographs from 7+ imaging devices. A training x inference prior matrix isolates the mechanism: anatomical priors maintain a 1% validation-to-test gap versus 88% without priors (1.94 mm), despite identical validation convergence. The matrix establishes that all trained models are inference-independent, the expanded architecture alone provides no benefit, random priors yield partial but unstable improvement (1.72 mm), and only image-specific anatomically correct priors produce the 1.04 mm result -- functioning as a training-time regularizer requiring no automated prior generation at deployment. Five-fold cross-validation (p=0.0015), patient-level permutation testing (p<0.0001, n=151), quantified Grad-CAM analysis (88% vs. 74% in-zone activation, p<0.001), and clinical measurement validation (skeletal classification kappa=0.79-0.84, zero Class II<->III reversals, ICC>0.95) provide converging evidence. Cross-domain experiments on echocardiography, cervical spine, and hand radiography support the hypothesis that prior effectiveness scales with the spatial entropy of the landmark distribution.
arXiv:2605.03644v2 Announce Type: replace
Abstract: Many-Shot In-Context Learning (ICL) has emerged as a promising paradigm, leveraging extensive examples to unlock the reasoning potential of Large Language Models (LLMs). However, existing methods typically rely on a predetermined, fixed number of shots. This static approach often fails to adapt to the varying difficulty of different queries, leading to either insufficient context or interference from noise. Furthermore, the prohibitive computational and memory costs of long contexts severely limit Many-Shot's feasibility. To address the above limitations, we propose AdapShot, which dynamically optimizes shot counts and leverages KV cache reuse for efficient inference. Specifically, we design a probe-based evaluation mechanism that utilizes output entropy to determine the optimal number of shots. To bypass the redundant prefilling computation during both the probing and inference phases, we incorporate a semantics-aware KV cache reuse strategy. Within this reuse strategy, to address positional encoding incompatibilities, we introduce a decoupling and re-encoding method that enables the flexible reordering of cached key-value pairs. Extensive experiments demonstrate that AdapShot achieves an average performance gain of around 10% and a 4.64x speedup compared to state-of-the-art DBSA.
arXiv:2605.04902v4 Announce Type: replace
Abstract: Multivariate time series (MTS) are frequently affected by co-occurring quality issues, such as missing values, outliers, and constraint violations, which significantly undermine downstream analytics. Existing cleaning approaches fix only a limited set of such issues, making them ill-suited for scenarios where multiple quality problems arise simultaneously. Furthermore, these methods commonly depend on the availability of ground truth data or domain-specific rules, both of which are rarely accessible in real-world applications.
In this paper, we introduce AegisTS, an agent system with reinforcement learning designed to clean multiple data quality issues in MTS. We cast the cleaning process as a joint optimization problem that simultaneously handles quality issue order and cleaning model selection, allowing efficient navigation of the large space of possible cleaning pipelines. Our framework relies on a hierarchical agent architecture, where a high-level agent determines the order in which data quality issues should be processed, while a low-level agent identifies the most suitable cleaning method for each issue. To guide the agent toward an optimal cleaning pipeline, we propose a dual-stage reward mechanism that couples upstream (cleaning) and downstream performance, enabling effective optimization without relying on ground truth. Our experimental results show that AegisTS consistently outperforms existing methods, achieving up to 96% improvement in data cleaning quality and 27% improvement in downstream performance.
arXiv:2605.05249v3 Announce Type: replace
Abstract: We introduce TriAlignGR, a unified multitask-multimodal framework for generative recommendation that establishes two-stage multimodal semantic propagation: (i) encoding visual semantics directly into SIDs via multimodal embeddings, and (ii) enabling the model to decode these semantics through visual description tasks. Existing Semantic ID (SID) pipelines suffer from two fundamental but underexplored problems: \textbf{SID Content Degradation (SCD)}, where cascaded encoding and residual quantization discard critical multimodal and interest-level semantics; and \textbf{SID Semantic Opacity (SSO)}, where models autoregressively generate SID sequences without truly comprehending their underlying meaning, leading to hallucination and poor generalization. Prior work addresses at most text-SID alignment, leaving visual semantics and latent user interests entirely unexploited. TriAlignGR resolves both problems through three tightly integrated components: (1)~\textbf{Cross-Modal Semantic Alignment (CMSA)} integrates visual content into SID construction through both VLM-generated textual descriptions and a multimodal embedding model that directly encodes image features alongside text, ensuring that SIDs inherently carry multimodal semantics; (2)~\textbf{Multimodal Deep Interest Mining (MDIM)} leverages LLM Chain-of-Thought reasoning to extract latent user intents (\eg ``productivity-focused lifestyle'' from noise-canceling headphones) beyond surface attributes, enriching SID semantics before discretization; and (3)~\textbf{Triangular Multitask (TMT)} jointly trains on eight complementary generation tasks under a single autoregressive loss -- including two novel visual-semantic tasks (VisDesc$\to$SID, VisDesc$\to$Title) that map VLM-generated image descriptions to SIDs and titles, completing the SID-Text-Image triangle -- without requiring task-specific towers or complex loss weighting.
arXiv:2606.01162v2 Announce Type: replace
Abstract: Workflow scheduling in cloud computing demands the intelligent allocation of dynamically arriving, graph-structured workflows with varying deadlines onto ever-changing virtual machine resources. However, existing deep reinforcement learning (DRL) schedulers remain limited by rigid, single-path inference architectures that struggle to handle diverse scheduling scenarios. We introduce $\textbf{DEFT}$ ($\textbf{D}$eadline-p$\textbf{E}$rceptive Mixture-o$\textbf{F}$-Exper$\textbf{t}$s), an innovative DRL policy architecture that leverages a specialized mixture of experts, each trained to manage different levels of deadline tightness. To our knowledge, DEFT is the first to introduce and validate a Mixture-of-Experts architecture for dynamic cloud workflow scheduling. By adaptively routing decisions through the most appropriate experts, DEFT is capable of meeting a broad spectrum of deadline requirements that no single expert can achieve. Central to DEFT is a $\textbf{graph-adaptive}$ gating mechanism that encodes workflow DAGs, task states, and VM conditions, using cross-attention to guide expert activation in a fine-grained, deadline-sensitive manner. Experiments on dynamic cloud workflow benchmarks demonstrate that DEFT significantly reduces execution cost and deadline violations, outperforming multiple state-of-the-art DRL baselines.
arXiv:2606.00918v2 Announce Type: replace
Abstract: We present a novel, practical attack on the IPv6 Fragment ID generation algorithm of XNU, which is the kernel used by Apple products such as macOS and iOS. This attack exploits a race-condition vulnerability in the algorithm's pseudorandom number generator (PRNG) to cryptanalytically break, learn the internal state of the generator, and consequently predict fragment IDs, which, in turn, facilitates an IPv6 fragment spoofing attack. As far as we know, this is the first cryptanalytic attack that is based on exploiting race-conditions. With fragment spoofing, it is possible to partially manipulate UDP datagrams and TCP segments. We showcase a new type of attack on NFS (UDP) where an off-path attacker modifies a file as it is written, and an attack on HTTP (TCP) where an off-path attacker modifies an HTTP request. Apple assigned this vulnerability the CVE identifier CVE-2024-27823 and patched all its XNU-based products against the attack.
arXiv:2606.00757v2 Announce Type: replace
Abstract: Graph Neural Networks (GNNs) suffer from overfitting and over-squashing of long-range information. Stochastic graph augmentations (e.g., edge deletion) regularize training against overfitting but can introduce train-inference misalignment and do not improve over-squashing. In contrast, rewiring methods improve connectivity to mitigate over-squashing, but are not designed to regularize training. We propose Random Add-Drop Edge (RADE), a stochastic graph augmentation method that jointly drops and adds edges to address both overfitting and over-squashing simultaneously. RADE is provably designed to align training and inference so that random augmentations regularize training without distribution shift, while supporting long-range communication at inference. We further propose and study a mini-batch gradient-norm balancing algorithm that adapts deletion and addition rates during training, rendering RADE hyperparameter-free in practice. Experiments on node- and graph-classification benchmarks show that RADE is a strong regularizer and mitigates over-squashing. Ablations support the roles of train-inference alignment, adaptive rate selection, and the complementary effects of random edge deletion and edge addition.
arXiv:2606.00555v2 Announce Type: replace
Abstract: Structure-based drug design increasingly employs LLM agents to iteratively refine ligands against a target pocket, yet a viable ligand must satisfy two often-conflicting objectives -- binding affinity and druggability -- which single optimization steps rarely improve together. To quantify this difficulty, we introduce two diagnostic metrics: the first measures how often a single edit improves both objectives, and the second measures how often a gain on one objective comes with a loss on the other. Applying these diagnostics to current LLM-agent pipelines exposes a consistent failure mode: the agent performs molecular editing without knowing how the pocket-ligand complex responds to local modifications, thus rarely achieving joint improvement. Inspired by medicinal chemists, who probe the pocket-ligand complex with controlled analog edits before choosing an optimization direction, we propose \textbf{PROBE}, an optimization framework built around edit-response probing. PROBE first decomposes the ligand into editable sites and builds a pocket-specific \textbf{site map} that flags where joint gains are plausible, where the two objectives are likely in tension, and where liability substructures should be changed; it then performs controlled probe edits whose responses are distilled into an \textbf{EditManual}. Guided by the site map and EditManual, PROBE runs an iterative multi-agent loop in which an affinity agent, a druggability agent, and a co-optimization agent jointly produce edits. On the CrossDocked2020 benchmark, PROBE achieves state-of-the-art performance and substantially mitigates the failure modes exposed by our diagnostics metrics.
arXiv:2512.18268v3 Announce Type: replace
Abstract: With the popularity of drone technologies, aerial photography has become prevalent in many daily scenarios such as environment monitoring, structure inspection, law enforcement etc. A central challenge in this domain is the efficient coverage of a target area with photographs that can entirely capture the region, while respecting constraints such as the image resolution, and limited number of pictures that can be taken. This work investigates the computational complexity of covering a simple planar polygon using squares and circles. Specifically, it shows inapproximability gaps of $1.165$ (for squares) and $1.25$ (for restricted square centers) and develops a $2.828$-optimal approximation algorithm, demonstrating that these problems are computationally intractable to approximate. The intuitions of this work can extend beyond aerial photography to broader applications such as pesticide spraying and strategic sensor placement.
arXiv:2512.16882v2 Announce Type: replace
Abstract: Machine learning interatomic potentials (MLIPs) have brought substantial gains in the extrapolation capability in computational chemistry. However, most equivariant models are typically built with spherical tensors (STs), while Cartesian tensor formulations remain less developed despite their natural alignment with atomic coordinates and tensorial targets. In this work, we develop a Cartesian framework for irreducible Cartesian tensors (ICTs) by introduce the \texttt{Cartesian-3j} symbol and Cartesian Generalized Clebsch-Gordan Coefficients, which serve as direct analogues of the \texttt{Wigner-3j} symbol and Generalized Clebsch-Gordan coefficients defined for ST coupling. We extend the \texttt{e3nn} library to support ICT product, and use this framework to build Cartesian counterparts of \texttt{MACE}, \texttt{NequIP}, and \texttt{Allegro}, allowing the first controlled comparison where architectures are held fixed and only the tensor basis is changed. Our experiments show that irreducible Cartesian models can achieve accuracy comparable to spherical counterparts, but direct Cartesianization incurs unfavorable compute and memory scaling, motivating dedicated Cartesian architectural choices. Leveraging ICTs and our framework, we introduce \texttt{TACE-v1-OAM-M} and demonstrate that it achieves competitive performance on Matbench Discovery compared to state-of-the-art ST models.