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02.
arXiv (math.PR) 2026-06-19

Maximal rigidity of random measure and uniqueness pairs: stealthy processes, quasicrystals and periodicity

arXiv:2512.10686v2 Announce Type: replace Abstract: This article investigates the phenomenon of maximal rigidity in spatial processes, where perfect interpolation of the process is possible from partial information, specifically, from its restriction to a strict subdomain, often resulting in a trivial tail $\sigma$algebra. A classical example known since the 1930's is that a time series is fully determined by its values on the negative integers if its spectrum has a gap, or at least a sufficiently deep zero. We extend such results to higher dimensions and continuous settings by establishing a connection with the concept of uniqueness pairs, rooted in the uncertainty principle of harmonic analysis. We present several other manifestations of this principle, unify and strengthen seemingly unrelated results across different models: quasicrystals and stealthy processes are shown to be maximally rigid on cones, and discrete integer-valued processes are necessarily periodic when they have a simply connected spectrum. Finally, we identify a surprising class of continuous fields with seemingly standard behavior, such as linear variance and finite dependency range, that undergo a phase transition: they are perfectly interpolable on B(0, $\rho$) for $\rho$ ___ 2 $\pi$ but exhibit no rigidity for $\rho$ > 2.

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

Navigating Gigapixel Pathology Images with Large Multimodal Models

Recent advances in large multimodal models have allowed for the development of interactive chat models that can converse and reason about pathology whole-slide images (WSIs). However, existing slide-level chat systems are often highly specialized, typically compressing WSIs into fixed slide-level embeddings or relying on multi-component pipelines, which can lose multi-scale detail and limit generalizability beyond the target task. We present GIANT (Gigapixel Image Agent for Navigating Tissue), a simple, training-free approach that lets general-purpose multimodal models navigate WSIs on their own, iteratively selecting multi-magnification crops and aggregating evidence over time. To evaluate generalizability in WSI question answering and to promote reproducibility, we introduce MultiPathQA, a benchmark suite spanning five clinical challenges and 934 questions over 868 unique WSIs. This includes a new set of 128 pathologist-authored multiple-choice questions designed to mirror real diagnostic search and multi-scale reasoning. Using GPT-5, GIANT outperforms models specialized for pathology question answering, achieving state-of-the-art performance on four out of five benchmarks.

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

Concept Flow Models: Anchoring Concept-Based Reasoning with Hierarchical Bottlenecks

arXiv:2606.19489v1 Announce Type: cross Abstract: Concept Bottleneck Models (CBMs) enhance interpretability by projecting learned features into a human-understandable concept space. Recent approaches leverage vision-language models to generate concept embeddings, reducing the need for manual concept annotations. However, these models suffer from a critical limitation: as the number of concepts approaches the embedding dimension, information leakage increases, enabling the model to exploit spurious or semantically irrelevant correlations and undermining interpretability. In this work, we propose Concept Flow Models (CFMs), which replace the flat bottleneck with a hierarchical, concept-driven decision tree. Each internal node in the hierarchy focuses on a localized subset of discriminative concepts, progressively narrowing the prediction scope. Our framework constructs decision hierarchies from visual embeddings, distributes semantic concepts at each hierarchy level, and trains differentiable concept weights through probabilistic tree traversal. Extensive experiments on diverse benchmarks demonstrate that CFMs match the predictive performance of flat CBMs, while substantially mitigating information leakage by reducing effective concept usage. Furthermore, CFMs yield stepwise decision flows that enable transparent and auditable model reasoning with hierarchical class structures.

05.
arXiv (CS.CL) 2026-06-16

VibeThinker-3B: Exploring the Frontier of Verifiable Reasoning in Small Language Models

This technical report introduces VibeThinker-3B, a compact dense model with 3B parameters developed to investigate how far verifiable reasoning can be pushed within a strictly small-model regime. Building upon the Spectrum-to-Signal post-training paradigm, we systematically enhance the model through an optimized pipeline that includes curriculum-based supervised fine-tuning, multi-domain reinforcement learning, and offline self-distillation. Experimental evaluations demonstrate that VibeThinker-3B achieves frontier-level performance on highly demanding verifiable tasks. Specifically, it attains a score of 94.3 on AIME26 (improving to 97.1 with claim-level test-time scaling), an 80.2 Pass@1 on LiveCodeBench v6, and exhibits strong out-of-distribution generalization with a 96.1\% acceptance rate on recent unseen LeetCode contests. This effectively places it in the performance band of first-tier reasoning systems, matching or exceeding flagship models that are orders of magnitude larger, such as DeepSeek V3.2, GLM-5, and Gemini 3 Pro. Furthermore, a score of 93.4 on IFEval confirms that this extreme reasoning enhancement does not compromise strict instruction controllability. Extending our previous 1.5B work, these findings motivate the Parametric Compression-Coverage Hypothesis, which views verifiable reasoning as compressible into compact reasoning cores, while open-domain knowledge and general-purpose competence require broad parameter coverage over facts, concepts, and long-tail scenarios. This perspective suggests that compact models are not merely deployment-efficient substitutes, but a complementary path toward frontier-level performance in parameter-dense capability regimes.

06.
Nature Biotechnology 2026-06-19

Efficient site-specific gene addition using R2 retrotransposons in tobacco and rice

作者:

Precise integration of multikilobase DNA fragments remains a major technical barrier in plants. Here we introduce non-long terminal repeat (non-LTR) R2 retrotransposons as a versatile system for targeted gene integration in plants. We reconstituted R2 activity in Nicotiana benthamiana and benchmarked insertion efficiency and fidelity using a TMV-based episomal reporter system. We demonstrate site-specific integration of GFP (2.2 kb) and recombinase-compatible landing pads (0.6 kb) into 28S rDNA arrays, with intact cassette insertion frequencies up to 75% and 53%, respectively. To temporally constrain donor availability and avoid DNA intermediates, we combined in planta effector expression with recombinant RNA virus-mediated donor delivery. We apply R2 retrotransposons for targeted insertion of resistance cassettes within the rDNA of rice callus, achieving integration efficiencies up to 17%. These results position R2 retrotransposons as a double-strand break-free system for RNA-templated insertion of multikilobase gene cassettes at rDNA loci, for safe-harbor trait stacking in plants with potential applications in crop improvement and synthetic biology. Retrotransposons are applied in plants for safe-harbor transgene integration.

07.
arXiv (CS.CV) 2026-06-15

Improving Lunar Topography with Deep Learning Schrödinger Bridges

Increasing the resolution of planetary topography models can enable a better understanding of surface processes and geomorphology; however, existing analytical super-resolution methods are expensive and difficult to apply at large scales. Generative models provide the tools to learn complex relationships within data and can be applied at scale due to hardware accelerators and parallelization. We present a diffusion-based Schrödinger Bridge (SB) generative modeling approach for lunar topography super-resolution, connecting the distribution of low-resolution topography to that of high-resolution topography, incorporating physically-constraining optical imagery. Our approach is inspired by existing Shape-from-Shading methods, which improve a priori low-resolution topography by using optical images at the target resolution. We train SBs on a novel dataset of rendered lunar topography, emulating optical imagery from the Lunar Reconnaissance Orbiter Narrow Angle Camera. The result is a flexible approach for topography super-resolution which can provide pixel-level uncertainties in the reconstruction.

08.
Nature (Science) 2026-06-10

Improved quantum processor logical error rates via correction and detection

作者:

Performing quantum algorithms for critical problems in physics and chemistry requires substantially lower error rates than the physical error rates of present quantum computers. Achieving such low logical error rates requires quantum error correction1,2 and physical error rates below a critical threshold value3–8. We experimentally demonstrate on a trapped-ion quantum charge-coupled device (QCCD)9,10 improvements in logical error rates ranging from 11× to 800× compared with several physical circuit baselines, including quantum computation on multiple qubits. Our results hinge on two quantum error correction code constructions optimized for an ion-trap processor: a 12-qubit code encoding two qubits inspired by Knill11 and a 16-qubit tesseract colour code encoding four qubits12,13. These constructions are combined with a scalable method of error detection and post-selection to achieve reduced logical error rates. Our results show that state-of-the-art quantum devices are already able to make use of fault tolerance and error correction to strongly suppress errors in non-trivial quantum circuit computations. Experimental demonstration of quantum error-correcting codes combined with error detection and post-selection applied to a trapped-ion quantum processor shows improvements in logical error rates ranging from 11× to 800× compared with several physical circuit baselines.

09.
arXiv (CS.AI) 2026-06-17

C2FL: Clustered Continual Federated Learning under Spatial and Temporal Drift

arXiv:2606.18003v1 Announce Type: cross Abstract: Collective Adaptive Systems (CAS) increasingly rely on machine learning to let each node learn from locally sensed data, aligning its behavior with the surrounding environment. Scaling this intelligence, however, raises fundamental challenges: sensed data is often privacy-sensitive, preventing centralized collection; nodes are mobile, traversing regions where nearby nodes perceive similar phenomena while distant ones observe radically different conditions, creating natural spatial clusters; and these distributions evolve over time due to mobility, introducing temporal drift that makes local models progressively stale. These dynamics arise across domains - vehicular sensing, drone-based monitoring, smartphone crowdsensing - yet the interplay of privacy, spatial heterogeneity, and temporal drift severely undermines conventional learning strategies. Therefore, we propose C2FL, a fully distributed Federated Learning (FL) approach where nodes self-organize into learning groups through spatial clustering, reflecting the geographic structure of the environment. To counteract temporal drift, each node combines experience replay with a dwell-time-aware adaptive averaging step, progressively incorporating the regional consensus as it remains longer within the same area, while preserving previously acquired knowledge under evolving distributions. We evaluate our approach on synthetic experiments that systematically reproduce spatial and temporal shifts, showing that standard federated strategies degrade significantly under these conditions and that our method restores robust collective adaptation.

10.
arXiv (CS.AI) 2026-06-18

A Link between Shock-wave Theory and Symmetry-reduced Stochastic Gradient Descent for Artificial Neural Networks

arXiv:2606.18303v1 Announce Type: cross Abstract: We develop a mathematically explicit link between shock-wave theory and the symmetry-quotiented learning dynamics of stochastic gradient descent, drawing on differential geometry, Lie group theory, and fluid mechanics. Specifically, after quotienting parameter symmetries and applying local-entropy coarse-graining, the effective dynamics satisfy a viscous Hamilton–Jacobi equation on the quotient manifold. Moreover, under the assumption that the raw parameter dynamics can be summarized by a gradient field on the quotiented space, the gradient of the coarse-grained loss function obeys a Burgers-type equation, and shock formation can be established rigorously. We apply our theory to multilayer perceptrons, convolutional neural networks, Transformers, and mean-field networks, and show that they obey the Hamilton–Jacobi or Burgers-type equations. We conjecture that this framework also yields practical diagnostics for deep learning. In architectures such as Transformers, raw parameter norms are often distorted by symmetry redundancy and may therefore be misleading, whereas symmetry-corrected quotient observables provide a principled basis for monitoring, forecasting, and controlling training-phase transitions.

11.
bioRxiv (Bioinfo) 2026-06-19

Identification of Altered Potassium Channels for Drug Repurposing in Long COVID Patients

Long COVID (LC) is a complex condition characterized by persistent, chronic multisystem manifestations, with a significant proportion of patients exhibiting neurological symptoms. Human ion channels (HICs), particularly potassium channels, are abundantly expressed in the nervous system and linked to key metabolic processes, making them potential candidates for understanding LC pathophysiology and drug repurposing. Meta-analysis of RNA-Seq datasets from COVID-19 recovered and LC patients was performed to identify altered HICs in LC. Differential gene expression analysis, functional enrichment analysis, and weighted gene co-expression network analysis (WGCNA) were performed to uncover key genes, pathways, and co-expression modules consisting of HICs, lipid metabolism-, and immune signaling-related genes. Drug-gene interaction analysis was performed to identify approved drugs targeting potential HICs. A total of 715 dysregulated genes, including eighteen HICs were identified, among which seven were potassium channels. Three significant modules containing HICs, lipid metabolism-, and immune signaling-related genes were identified and found to be associated with antigen processing and presentation, complement and coagulation cascades, and cytokine-related pathways. Approved drugs targeting KCNA6, KCNJ10, KCNN3, and KCNH4 were identified. With further experimental validation, these dysregulated potassium channels, supported by their co-expression networks and pathway associations, may act as potential candidates for drug repurposing in LC patients.

12.
arXiv (CS.CL) 2026-06-24

Breaking the Mirror: Activation-Based Mitigation of Self-Preference in LLM Evaluators

Large language models (LLMs) increasingly serve as automated evaluators, yet they suffer from "self-preference bias": a tendency to favor their own outputs over those of other models. This bias undermines fairness and reliability in evaluation pipelines, particularly for tasks like preference tuning and model routing. We investigate whether lightweight steering vectors can mitigate this problem at inference time without retraining. We introduce a curated dataset that distinguishes self-preference bias into justified examples of self-preference and unjustified examples of self-preference, and we construct steering vectors using two methods: Contrastive Activation Addition (CAA) and an optimization-based approach. Our results show that steering vectors can reduce unjustified self-preference bias by up to 97\%, substantially outperforming prompting and direct preference optimization baselines. Yet steering vectors are unstable on legitimate self-preference and unbiased agreement, implying self-preference spans multiple or nonlinear directions. This underscores both their promise and limits as safeguards for LLM-as-judges and motivates more robust interventions.

13.
arXiv (CS.AI) 2026-06-16

AgentLeak: A Benchmark for Internal-Channel Privacy Leakage in Multi-Agent LLM Systems

arXiv:2602.11510v3 Announce Type: replace Abstract: Multi-agent Large Language Model (LLM) systems create privacy risks that current output-only benchmarks cannot measure. When agents coordinate on tasks, sensitive data may pass through inter-agent messages, shared memory, and tool arguments, all pathways that final-output audits typically do not inspect. We introduce AgentLeak, a benchmark for evaluating internal-channel privacy leakage in multi-agent LLM systems. AgentLeak instruments seven privacy-relevant communication pathways and provides a large-scale empirical evaluation focused on final outputs, inter-agent messages, and shared memory. Across 1,000 scenarios spanning healthcare, finance, legal, and corporate domains, five production LLMs (GPT-4o, GPT-4o-mini, Claude 3.5 Sonnet, Mistral Large, and Llama 3.3 70B), and 4,979 validated execution traces, we find that multi-agent configurations reduce final-output leakage (C1: 27.2% vs 43.2% in single-agent mode) compared with single-agent baselines but introduce internal channels that raise total system exposure to 68.9% (aggregated across C1, C2, C5). Inter-agent messages (C2) leak at 68.8%, compared with 27.2% for final outputs (C1), meaning that output-only audits miss 41.7% of violations. Across all five models and four domains, the pattern C2 $\geq$ C1 holds consistently. These results suggest, within the evaluated coordinator-worker setting, that privacy risk in multi-agent systems is strongly shaped by architectural coordination channels rather than final-output behavior alone: it arises from internal channels that remain invisible to standard output-level defenses.

14.
arXiv (CS.CL) 2026-06-16

SkillWiki: A Living Knowledge Infrastructure for Agent Skills

While knowledge is managed through Wikipedia and software through GitHub, agent skills still lack an infrastructure for large-scale production, governance, and evolution. SkillWiki is a living knowledge infrastructure that supports the organization, grounding, and continuous evolution of agent skills by transforming heterogeneous knowledge into reusable skill assets linked to their originating evidence. Our demonstration presents the complete skill lifecycle, from knowledge ingestion and skill production to provenance-aware exploration, governance, and execution-driven evolution. SkillWiki highlights a future in which knowledge, skills, and execution experience co-evolve within a shared infrastructure. The live demonstration and source code are publicly available at https://github.com/Huangdingcheng/SkillWiki.

15.
arXiv (CS.CL) 2026-06-16

MyPCBench: A Benchmark for Personally Intelligent Computer-Use Agents

Current benchmarks for computer-use agents evaluate models in impersonal environments. This leaves a gap between evaluation and deployment where personal assistants are expected to work across a user's whole digital life, including their context, historical data, and logged-in accounts. This gap is widest on web tasks, where live web evaluations cannot exercise sites that require logging in or personal information, the kind of site a real personal assistant has to drive. We introduce MyPCBench, which tests computer-use agents as personal assistants on a Linux desktop populated with 17 simulated real-world web applications and a full desktop stack, all seeded for one canonical persona, Michael Scott from The Office. We define 184 tasks in this environment, each inspired by a real request drawn from the OpenClaw community, and benchmark six closed and open-weight models with a uniform computer+bash tool surface. We find that the best model, Claude Opus 4.6, fully solves 55.4\% of the tasks, the only model above 50\%. Model failures cluster on tasks that span many applications and on long trajectories, where personalization stresses an assistant the most. We release the environment, task set, and agent harness at https://mypcbench.com.

16.
arXiv (math.PR) 2026-06-18

Second-Order Approximation of Limit Order Books in a Single-Scale Regime

arXiv:2308.00805v3 Announce Type: replace-cross Abstract: We establish a first- and second-order approximation for an infinite dimensional limit order book model in a single (critical) scaling regime where market and limit orders arrive at a common time scale. With our choice of scaling we obtain non-degenerate first- and second-order approximations for the price and volume dynamics. While the first-order approximation is given by a coupled ODE-PDE system, the second-order approximation is described in terms of an infinite-dimensional stochastic evolution equation driven by a cylindrical Brownian motion. The driving noise processes exhibit a non-trivial correlation in terms of the model parameters. We prove that the evolution equation has a unique solution and that the sequence of standardized limit order book models converges weakly to the solution of the evolution equation. The proof uses a non-standard martingale problem. We calibrate a linearized model to market data and explain how our model can be used for deriving confidence intervals of portfolio liquidation values.

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

Efficient Test-time Inference for Generative Planning Models with OCL Search

arXiv:2606.00618v2 Announce Type: replace Abstract: Generative models have emerged as a powerful paradigm for AI planning, yet their performance remains constrained by the training data distribution. One approach is to improve generated solutions during inference by scaling test-time compute. A more efficient alternative is to optimize the inference process itself. In this paper, we show that a modified version of a classical Open-Closed List (OCL) search provides just such an efficient inference procedure. Our algorithm synergizes two learned components: a generative model that performs fast rollouts from intermediate states and a heuristic model that prioritizes among candidate reasoning paths. Key contributions include novel exploration control mechanisms and integration of learned models within the OCL framework. Across multiple combinatorial planning domains, our approach outperforms both neurosymbolic search baselines and classical solvers in computational efficiency and solution quality.

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

Analyzing Initialization Strategies for the Local Unitary Cluster Jastrow Ansatz within the Quantum-Centric Supercomputing Framework

arXiv:2606.14933v1 Announce Type: cross Abstract: In this study, we analyze the choice of local unitary cluster Jastrow (LUCJ) ansatz initialization and sensitivity of the sample-based quantum diagonalization (SQD) algorithm within the quantum-centric supercomputing (QCSC) framework. We examine six initialization strategies, including those based on coupled-cluster singles and doubles (CCSD), M{\o}ller-Plesset second-order perturbation theory (MP2), data-driven coupled-cluster (DDCC), and trivial (zeroes and random) initializations, across twelve molecular systems and three basis sets (STO-3G, cc-pVDZ, and aug-cc-pVDZ). We find that while the mean absolute percentage errors (MAPEs) between the alternative and CCSD-initialized t2-amplitudes span many orders of magnitude, the resulting SQD energies are largely insensitive to this variation. In particular, most initializations recover energies within chemical accuracy (+/-1.6 mEh) of the CCSD reference, with convergence improving as the basis set size increases. Notably, random initialization achieves performance competitive with CCSD across all basis sets, while zeroes initialization, despite having smaller deviations from CCSD, yields the worst energy agreement. Our results highlight that the proximity to the CCSD initialization is not a reliable predictor of the quality of electronic energies. These findings establish that configuration recovery within SQD, rather than circuit initialization, is the dominant factor governing energy accuracy, and suggest that computationally cheaper initialization strategies are viable alternatives to CCSD for QCSC workflows

19.
bioRxiv (Bioinfo) 2026-06-12

CAREPath: Semantic Context-Aware Reasoning Paths with Mechanism-Augmented Embeddings for Drug Repurposing

Biomedical knowledge graphs (BKGs) that include drugs, genes, and diseases support drug repurposing by connecting drugs to diseases through gene-mediated multi-hop paths, thereby enabling mechanism-of-action reasoning. However, deeper traversal does not necessarily improve mechanistic reasoning: long paths grow combinatorially and frequently pass through hub genes, producing irrelevant gene regulatory signals, whereas overly constrained or sparse paths may miss broader biological context. We propose CAREPath, a KG-LLM framework inspired by depth-first search (DFS)-like and breadth-first search (BFS)-like reasoning to balance mechanistic specificity, scalability, and context recovery. The DFS-like module constrains traversal to short disease-gene-drug paths, converts each path into a structured prompt, and encodes it with a biomedical language model to generate semantic path embeddings. Complementarily, the BFS-like module constructs entity-level mechanism-context embeddings from one-hop gene neighborhoods and enriches them through similarity-guided augmentation using pharmacologically related drugs and gene-signature-similar diseases. Across five biomedical KGs, CAREPath achieves the best overall AUPRC among 18 baselines, improving performance by up to 3.8%. Additional analyses show that semantic short-path encoding contributes most to performance, while mechanism-context augmentation improves robustness under sparse evidence and strengthens Gene Ontology functional agreement. Case studies and recently FDAapproved indications further demonstrate its practical relevance, positioning CAREPath as an interpretable framework for scalable and mechanism-aware drug repurposing. Source code is available at https://github.com/hamppy-song/CAREPath.

20.
arXiv (CS.CV) 2026-06-11

Continual Learning with Support Boundary Experience Blending

Continual learning (CL) seeks to mitigate catastrophic forgetting when models are trained with sequential tasks. A common approach, experience replay (ER), stores past exemplars but only sparsely approximates the data distribution, yielding fragile and oversimplified decision boundaries. We address this limitation by introducing Support Boundary Data (SBD), generated via differential-privacy-inspired noise into latent features to create boundary-adjacent representations that implicitly regularize decision boundaries. Building on this idea, we propose Experience Blending (EB), a framework that jointly trains on exemplars and SBD through a dual-model aggregation strategy. EB has two components: (1) latent-space noise injection to generate support boundary data, and (2) end-to-end training that jointly leverages exemplars and SBD. Unlike standard experience replay, SBD enriches the feature space near decision boundaries, leading to more stable and robust continual learning. Extensive experiments on CIFAR-10, CIFAR-100, Tiny ImageNet, and ImageNet1K demonstrate consistent accuracy improvements of 10%, 6%, 13%, 2%, respectively.

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

Visual Retrieval-Augmented Generation for Silhouette-Guided Animal Art

Generative AI has advanced the ability to render photorealistic or artistic images, yet it remains limited in a key aspect of human creativity: interpreting ambiguous shapes. This phenomenon, rooted in pareidolia, allows humans to perceive meaningful forms in random patterns such as clouds, stones, or leaves. To computationally replicate this imaginative process, we introduce Visual Retrieval-Augmented Generation (Visual-RAG), a framework that generates animal art directly from natural silhouettes. Our method retrieves structurally similar animal shapes from a curated corpus of 28,586 high-quality silhouettes and uses them as reference exemplars to guide diffusion-based generation with ControlNet and IP-Adapter. Ablation studies confirm that shape Context with RANSAC provides the most accurate alignment, while removing shape standardization reduces the inlier ratio to just 13.4\%, underscoring the importance of structural fidelity in Visual-RAG. A user study with 12 participants evaluated the outputs in terms of aesthetics, silhouette fidelity, and overall impression. Results reveal that while Visual-RAG provides plausible interpretations, challenges remain in achieving high perceptual impact. This work lays the foundation for computational pareidolia, showing how machines can contribute to the early stages of imaginative discovery.

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

Curvature-Informed Potential Energy Surface for Protein-Ligand Binding Affinity Prediction

arXiv:2606.14217v1 Announce Type: new Abstract: Accurate prediction of protein-ligand binding affinity is essential for structure-based drug discovery. Recent geometric deep learning methods have achieved promising performance by representing protein-ligand complexes as three-dimensional graphs. However, most existing approaches mainly rely on static interaction geometry from a single bound conformation, while neglecting molecular flexibility and binding-induced conformational changes. To address this limitation, we propose a curvature-informed potential energy surface (CPES) graph neural network for protein-ligand binding affinity prediction, which incorporates physics-informed curvature representations to model conformational flexibility. CPES first derives curvature spectral descriptors from the Hessian of the potential energy surface evaluated at equilibrium configurations, whose eigenvalues define the local principal curvatures of the potential energy surface. It then uses spectral cross-attention to compare the unbound ligand and protein with the bound complex, thereby capturing binding-induced changes in conformational dynamics. In parallel, hierarchical protein-ligand interaction representations are learned from static structural features through geometry-aware message passing, soft clustering, and bidirectional cross-attention. Finally, CPES fuses the curvature-informed dynamic representations with static interaction representations for affinity regression. Extensive evaluations on multiple benchmark datasets demonstrate that CPES achieves improved predictive performance and offers physical interpretability.

23.
arXiv (CS.AI) 2026-06-16

Shachi: A Modular, Controllable Framework for LLM-Based Agent-Based Modeling of Emergent Collective Behavior

arXiv:2509.21862v3 Announce Type: replace Abstract: How collective behaviors emerge from the interactions of individual LLM-driven agents is a central question in artificial life, yet controlled study of these emergent dynamics has been hindered by the lack of a principled simulation framework for systematic experimentation. To address this, we introduce Shachi, a principled methodology and modular framework that decomposes an agent's cognition into core components: Configuration for intrinsic identity, Memory for contextual continuity, and Tools for extended capabilities, all orchestrated by an LLM reasoning engine. This decomposition treats each cognitive component as an independently controllable variable, enabling perturbation studies that trace how micro-level cognitive traits propagate into population-level dynamics. We investigate behavioral patterns across a 10-task benchmark spanning three levels of collective complexity. Shachi enables memory transfer across environment transitions, producing history-dependent behavioral shifts, and allows agents to simultaneously inhabit multiple environments, revealing cross-environment interference invisible in single-environment studies. Furthermore, in a real-world U.S. tariff shock case study, locally interacting agents with individually controlled cognitive components produce macro-level market dynamics directionally consistent with observed real-world outcomes. Our work provides a rigorous, open-source simulation framework for LLM-based ABM, aimed at fostering cumulative scientific inquiry into the emergent collective behaviors of interacting artificial agents.

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

CTS-MoE: Implicit Terrain Adaptation via Mixture-of-Experts for Perceptive Locomotion

arXiv:2606.19633v1 Announce Type: cross Abstract: Perceptive legged locomotion over discontinuous terrain (e.g., stairs, gaps, and obstacles) requires adaptive behavior, as a single conservative gait cannot produce the anticipatory maneuvers needed for abrupt topology changes. Cast as multi-task reinforcement learning, this problem introduces a tension between sharing and separation. Tasks use a common locomotion base but have conflicting rewards, so a policy must share behavior while avoiding value interference. Prior work addresses only one side, with monolithic policies sacrificing specialization and hierarchical sub-policies sacrificing generalization across transitions and unseen terrain. We propose CTS-MoE, which combines a dense mixture-of-experts actor with perception-based gating to compose shared behaviors and a multi-critic with task-specific value heads to prevent interference. The model is trained end-to-end in a single-stage concurrent teacher-student setup that handles partial observability and avoids sequential distillation, with task labels used only during training. At deployment, routing depends solely on perception, allowing terrain adaptation without a high-level selector or terrain classifier. Experiments on a Unitree Go1 in simulation and on hardware across seen and unseen terrains show task-aware specialization, with lower tracking error and higher success rates than monolithic baselines. Project Website: https://cts-moe.github.io/ .

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

Robust Neural Tucker Factorization with Bias Correction and Adaptive Initialization

arXiv:2606.16388v1 Announce Type: new Abstract: High-dimensional incomplete (HDI) tensors are widely used in traffic and climate applications, but sparse observations make accurate completion difficult. The intrinsic non-linear dynamics and non-stationary variations across distinct multi-modal fields severely hinder the efficacy of conventional linear reconstruction frameworks. Neural Tucker factorization provides an effective framework for modeling high-order interactions among tensor modes. By parameterizing underlying structural characteristics into continuous latent spaces, neural representations circumvent the rigid low-rank constraints of classical algebra. However, its performance can still be affected by implementation-level choices, especially parameter initialization and the bias configuration of the final output mapping. Suboptimal initializations frequently lead to variance explosion across the cubically expanded interaction spaces, driving the subsequent non-linear activation boundaries into severe gradient saturation zones, while the omission of a dedicated translation parameter forces interaction weights to implicitly absorb global statistical deviations. This paper proposes a simple yet effective neural Tucker factorization model with Kaiming initialization and bias correction (KaBiN) for HDI tensor completion. The proposed model utilizes Kaiming uniform initialization for the embedding and Tucker linear parameters, and adopts a simple bias correction in output mapping. By elegantly decoupling global mean shifts from local structural representations, the framework provides a highly stable and well-conditioned optimization landscape. Experiments on three real-world HDI tensor datasets show that KaBiN achieves better performance than the original NeuTucF, while introducing minimal computational overhead.