arXiv subjects

Kun Li

Publications and source records attributed to Kun Li.

At least 73 records · Page 4Linked to original sources

arXiv2026

When Molecular Similarity Works: Property Cliffs Reveal Hidden Errors

Accurate prediction of molecular properties underpins drug discovery and material design, yet even state-of-the-art models remain vulnerable to localized failure modes that aggregate metrics cannot detect. The places where molecular similarity should be most helpful are also places where standard evaluation can be most misleading. Property cliffs expose this gap: structurally similar molecules can still differ sharply in target property, so models with competitive overall performance may fail in high-risk local neighborhoods. To expose and mitigate this failure mode, CliffSplit, a cliff-aware evaluation protocol that constructs locally supported, cliff-exposed test cases, and CliffLoss, a model-agnostic train-only mitigation mechanism for cliff-sensitive errors, are introduced. Experiments on three QM9 targets and three MoleculeNet tasks across five backbones show that CliffSplit reveals at least 15% higher error in cliff-heavy QM9 regions, while CliffLoss reduces the cliff-to-smooth error gap by up to 30% on Lipophilicity and improves overall MAE by 9.7%. Together, these results turn molecular similarity failure from a descriptive anomaly into a benchmarked evaluation problem for molecular machine learning. The code is available at https://anonymous.4open.science/r/Cliff_Loss.

cs.LG↗

arXiv2026

MemCompiler: Compile, Don't Inject -- State-Conditioned Memory for Embodied Agents

Existing memory systems for embodied agents typically inject retrieved memory as static context at episode start, a paradigm we term Ahead-of-time Monolithic Memory Injection (AMMI). However, this static design quickly becomes misaligned with the agent's evolving state and may degrade lightweight executors below the no-memory baseline. To address this, we propose MemCompiler, which reframes memory utilization as State-Conditioned Memory Compilation. A learned Memory Compiler reads a structured Brief State capturing the agent's current execution state and dynamically selects and compiles only relevant memory into executable guidance. This guidance is delivered through a text channel and a latent Soft-Mem channel that preserves perceptual information not expressible in text. Across Alf World, EmbodiedBench, and ScienceWorld, MemCompiler consistently improves over no-memory across open-source backbones (up to +129%), matches or approaches frontier closed-source systems, and reduces per-step latency by 60%, demonstrating that state-aware memory compilation improves both effectiveness and efficiency.

cs.RO↗

arXiv2026

From Single-Step Edit Response to Multi-Step Molecular Optimization

Conditional molecular optimization aims to edit a molecule to realize a specified property shift. In practice, structurally similar molecule data is scarce, while decisions are inherently action-level: at each step, the system must select one local structural edit from a candidate set that is strictly filtered by chemical feasibility rules. This level mismatch between supervision and decision makes oracle-in-the-loop search unstable in molecular optimization. Regressing on property differences between molecule pairs improves data efficiency but relies on oracle-in-the-loop search, entangling transformation effects with global context and providing limited guidance for selecting the next feasible edit, often resorting to oracle-in-the-loop search. For this reason, we propose a response-oriented discrete edit optimization approach comprising two tightly coupled components: a single-step molecular edit response predictor (SMER) and a multi-step planner that composes local predictions into optimization trajectories via guided tree search (SMER-Opt). The approach learns a directional evaluation model over edit actions to support constraint-aware planning. It mines weakly related molecule pairs and decomposes their structural differences into minimal edit units, turning endpoint property annotations into process-level supervision and yielding reusable, transferable action primitives. A directional edit evaluator then scores feasible candidate edits by their likelihood of moving the molecule toward the desired property change, substantially reducing dependence on external evaluator queries at decision time. Code is available at https://anonymous.4open.science/r/SMER.

cs.AI↗

arXiv2026

Unfolding an Atomistic World: Atomistic Simulation of Reactor Pressure Vessel Steel Across Year-and-Meter Scales

Lifetime prediction of reactor pressure vessel (RPV) steel requires bridging atomistic degradation mechanisms with service-scale spatial and temporal regimes, from Angstroms and picoseconds to meters and decades. Existing engineering-scale models provide long-range reach but rely on fitted degradation laws, while recent atomistic kinetic Monte Carlo (AKMC) advances still fail to achieve year-and-meter-scale coverage. We present AtomWorld, an atomistic world-modeling framework for RPV steel lifetime simulation co-designed with leadership-scale supercomputing through three tightly coupled layers: (1) algorithm: AtomWorld recasts classical AKMC as an atomistic world model that learns consequence-aware state transitions over the ab initio energy landscape; (2) HPC: it co-designs this formulation with modern supercomputers, yielding a compute-dense, synchronization-light, and communication-efficient execution pipeline; and (3) application: it extends atomistic world modeling to engineering-scale simulation through a physically grounded voxel-parallel framework, offering a scalable pathway from local atomistic dynamics to engineering-scale degradation evolution. We demonstrate a paradigm shift in atomistic simulation: AtomWorld enables atomistic simulation of RPV steel across year-and-meter scales for the first time, extending direct atomistic modeling to ten-quintillion-atom systems and achieving a time-to-solution of 1.71 days for one simulated service year. These capabilities are sustained across five leadership supercomputers with 92-97% scaling efficiency and peak performance up to 1.27 EFLOP/s, corresponding to 48% of the Lineshine peak FP64 performance.

cs.DC↗

arXiv2026

NTIRE 2026 3D Restoration and Reconstruction in Real-world Adverse Conditions: RealX3D Challenge Results

This paper presents a comprehensive review of the NTIRE 2026 3D Restoration and Reconstruction (3DRR) Challenge, detailing the proposed methods and results. The challenge seeks to identify robust reconstruction pipelines that are robust under real-world adverse conditions, specifically extreme low-light and smoke-degraded environments, as captured by our RealX3D benchmark. A total of 279 participants registered for the competition, of whom 33 teams submitted valid results. We thoroughly evaluate the submitted approaches against state-of-the-art baselines, revealing significant progress in 3D reconstruction under adverse conditions. Our analysis highlights shared design principles among top-performing methods and provides insights into effective strategies for handling 3D scene degradation.

cs.CV↗

arXiv2026

Multimodal Protein Language Models for Enzyme Kinetic Parameters: From Substrate Recognition to Conformational Adaptation

Predicting enzyme kinetic parameters quantifies how efficiently an enzyme catalyzes a specific substrate under defined biochemical conditions. Canonical parameters such as the turnover number ($k_\text{cat}$), Michaelis constant ($K_\text{m}$), and inhibition constant ($K_\text{i}$) depend jointly on the enzyme sequence, the substrate chemistry, and the conformational adaptation of the active site during binding. Many learning pipelines simplify this process to a static compatibility problem between the enzyme and substrate, fusing their representations through shallow operations and regressing a single value. Such formulations overlook the staged nature of catalysis, which involves both substrate recognition and conformational adaptation. In this regard, we reformulate kinetic prediction as a staged multimodal conditional modeling problem and introduce the Enzyme-Reaction Bridging Adapter (ERBA), which injects cross-modal information via fine-tuning into Protein Language Models (PLMs) while preserving their biochemical priors. ERBA performs conditioning in two stages: Molecular Recognition Cross-Attention (MRCA) first injects substrate information into the enzyme representation to capture specificity; Geometry-aware Mixture-of-Experts (G-MoE) then integrates active-site structure and routes samples to pocket-specialized experts to reflect induced fit. To maintain semantic fidelity, Enzyme-Substrate Distribution Alignment (ESDA) enforces distributional consistency within the PLM manifold in a reproducing kernel Hilbert space. Experiments across three kinetic endpoints and multiple PLM backbones, ERBA delivers consistent gains and stronger out-of-distribution performance compared with sequence-only and shallow-fusion baselines, offering a biologically grounded route to scalable kinetic prediction and a foundation for adding cofactors, mutations, and time-resolved structural cues.

cs.CV↗

arXiv2026

3D Smoke Scene Reconstruction Guided by Vision Priors from Multimodal Large Language Models

Reconstructing 3D scenes from smoke-degraded multi-view images is particularly difficult because smoke introduces strong scattering effects, view-dependent appearance changes, and severe degradation of cross-view consistency. To address these issues, we propose a framework that integrates visual priors with efficient 3D scene modeling. We employ Nano-Banana-Pro to enhance smoke-degraded images and provide clearer visual observations for reconstruction and develop Smoke-GS, a medium-aware 3D Gaussian Splatting framework for smoke scene reconstruction and restoration-oriented novel view synthesis. Smoke-GS models the scene using explicit 3D Gaussians and introduces a lightweight view-dependent medium branch to capture direction-dependent appearance variations caused by smoke. Our method preserves the rendering efficiency of 3D Gaussian Splatting while improving robustness to smoke-induced degradation. Results demonstrate the effectiveness of our method for generating consistent and visually clear novel views in challenging smoke environments.

cs.CV↗

arXiv2026

Stability-Driven Motion Generation for Object-Guided Human-Human Co-Manipulation

Co-manipulation requires multiple humans to synchronize their motions with a shared object while ensuring reasonable interactions, maintaining natural poses, and preserving stable states. However, most existing motion generation approaches are designed for single-character scenarios or fail to account for payload-induced dynamics. In this work, we propose a flow-matching framework that ensures the generated co-manipulation motions align with the intended goals while maintaining naturalness and effectiveness. Specifically, we first introduce a generative model that derives explicit manipulation strategies from the object's affordance and spatial configuration, which guide the motion flow toward successful manipulation. To improve motion quality, we then design an adversarial interaction prior that promotes natural individual poses and realistic inter-person interactions during co-manipulation. In addition, we also incorporate a stability-driven simulation into the flow matching process, which refines unstable interaction states through sampling-based optimization and directly adjusts the vector field regression to promote more effective manipulation. The experimental results demonstrate that our method achieves higher contact accuracy, lower penetration, and better distributional fidelity compared to state-of-the-art human-object interaction baselines. The code is available at https://github.com/boycehbz/StaCOM.

cs.CV↗

arXiv2026

M100: An Orchestrated Dataflow Architecture Powering General AI Computing

As deep learning-based AI technologies gain momentum, the demand for general-purpose AI computing architectures continues to grow. While GPGPU-based architectures offer versatility for diverse AI workloads, they often fall short in efficiency and cost-effectiveness. Various Domain-Specific Architectures (DSAs) excel at particular AI tasks but struggle to extend across broader applications or adapt to the rapidly evolving AI landscape. M100 is Li Auto's response: a performant, cost-effective architecture for AI inference in Autonomous Driving (AD), Large Language Models (LLMs), and intelligent human interactions, domains crucial to today's most competitive automobile platforms. M100 employs a dataflow parallel architecture, where compiler-architecture co-design orchestrates not only computation but, more critically, data movement across time and space. Leveraging dataflow computing efficiency, our hardware-software co-design improves system performance while reducing hardware complexity and cost. M100 largely eliminates caching: tensor computations are driven by compiler- and runtime-managed data streams flowing between computing elements and on/off-chip memories, yielding greater efficiency and scalability than cache-based systems. Another key principle was selecting the right operational granularity for scheduling, issuing, and execution across compiler, firmware, and hardware. Recognizing commonalities in AI workloads, we chose the tensor as the fundamental data element. M100 demonstrates general AI computing capability across diverse inference applications, including UniAD (for AD) and LLaMA (for LLMs). Benchmarks show M100 outperforms GPGPU architectures in AD applications with higher utilization, representing a promising direction for future general AI computing.

cs.LG↗

arXiv2026

Contrastive Multi-Modal Hypergraph Reasoning for 3D Crowd Mesh Recovery

Multi-person 3D reconstruction is pivotal for real-world interaction analysis, yet remains challenging due to severe occlusions and depth ambiguity. Current approaches typically rely on single-modality inputs, which inherently lack geometric guidance. Furthermore, these methods often reconstruct subjects in isolation, neglecting the collective group context essential for resolving ambiguities in crowded scenes. To address these limitations, we propose Contrastive Multi-modal Hypergraph Reasoning to synergize semantic, geometric, and pose cues for crowd reconstruction. We first initialize robust node representations by combining RGB features, geometric priors, and occlusion-aware incomplete poses. Additionally, we introduce a pelvis depth indicator as a global spatial anchor, aligning visual features with a metric-scale-agnostic depth ordering. Subsequently, we construct a shared-topology hypergraph that moves beyond pairwise constraints to model higher-order crowd dynamics. To improve feature fusion, we design a hypergraph-based contrastive learning scheme that jointly enhances intra-modal discriminability and enforces cross-modal orthogonality. This mechanism enables the network to propagate global context effectively, allowing it to infer missing information even under severe occlusion. Extensive experiments on the Panoptic and GigaCrowd benchmarks confirm that our method achieves new state-of-the-art performance. Code and pre-trained models are available at https://github.com/SunMH-try/CoMHR.

cs.CV↗

arXiv2026

Text-guided Fine-Grained Video Anomaly Understanding

Subtle abnormal events in videos often manifest as weak spatio-temporal cues that are easily overlooked by conventional anomaly detection systems. Existing video anomaly detection approaches typically provide coarse binary anomaly decisions without interpretable evidence, while large vision-language models (LVLMs) can produce textual judgments but lack precise localization of subtle visual signals. To address this gap, we propose Text-guided Fine-Grained Video Anomaly Understanding T-VAU, a framework that grounds subtle anomaly evidence into multimodal reasoning. Specifically, we introduce an Anomaly Heatmap Decoder (AHD) that performs visual-textual feature alignment to extract pixel-level spatio-temporal anomaly heatmaps from intermediate visual representations. We further design a Region-aware Anomaly Encoder (RAE) that converts these heatmaps into structured prompt embeddings, enabling the LVLM to perform anomaly detection, localization, and semantic explanation in a unified reasoning pipeline. To support fine-grained supervision, we construct a target-level fine-grained video-text anomaly dataset derived from ShanghaiTech and UBnormal with detailed annotations of object appearance, localization, and motion trajectories. Extensive experiments demonstrate that T-VAU significantly improves anomaly localization and textual reasoning performance on both benchmarks, achieving strong results in BLEU-4 metrics and Yes/No decision accuracy while providing interpretable pixel-level spatio-temporal evidence for anomaly understanding. The code will be available at https://github.com/momiji-bit/T-VAU.

cs.CV↗

arXiv2026

MGDIL: Multi-Granularity Summarization and Domain-Invariant Learning for Cross-Domain Social Bot Detection

Social bots increasingly infiltrate online platforms through sophisticated disguises, threatening healthy information ecosystems. Existing detection methods often rely on modality specific cues or local contextual features, making them brittle when modalities are missing or inputs are incomplete. Moreover, most approaches assume similar train test distributions, which limits their robustness to out of distribution (OOD) samples and emerging bot types. To address these challenges, we propose Multi Granularity Summarization and Domain Invariant Learning (MGDIL), a unified framework for robust social bot detection under domain shift. MGDIL first transforms heterogeneous signals into unified textual representations through LLM based multi granularity summarization. Building on these representations, we design a collaborative optimization framework that integrates task oriented LLM instruction tuning with domain invariant representation learning. Specifically, task oriented instruction tuning enhances the LLMs ability to capture subtle semantic cues and implicit camouflage patterns, while domain adversarial learning and cross domain contrastive learning are jointly employed to mitigate distribution shifts across datasets and time periods. Through this joint optimization, MGDIL learns stable and discriminative domain invariant features, improving cross domain social bot detection through better distribution alignment, stronger intra class compactness, and clearer inter class separation.

cs.SI↗

arXiv2026

MA-Bench: Towards Fine-grained Micro-Action Understanding

With the rapid development of Multimodal Large Language Models (MLLMs), their potential in Micro-Action understanding, a vital role in human emotion analysis, remains unexplored due to the absence of specialized benchmarks. To tackle this issue, we present MA-Bench, a benchmark comprising 1,000 videos and a three-tier evaluation architecture that progressively examines micro-action perception, relational comprehension, and interpretive reasoning. MA-Bench contains 12,000 structured question-answer pairs, enabling systematic assessment of both recognition accuracy and action interpretation. The results of 23 representative MLLMs reveal that there are significant challenges in capturing motion granularity and fine-grained body-part dynamics. To address these challenges, we further construct MA-Bench-Train, a large-scale training corpus with 20.5K videos annotated with structured micro-action captions for fine-tuning MLLMs. The results of Qwen3-VL-8B fine-tuned on MA-Bench-Train show clear performance improvements across micro-action reasoning and explanation tasks. Our work aims to establish a foundation benchmark for advancing MLLMs in understanding subtle micro-action and human-related behaviors. Project Page: https://MA-Bench.github.io

cs.CV↗

arXiv2026

Agentic Cognitive Profiling: Realigning Automated Alzheimer's Disease Detection with Clinical Construct Validity

Automated Alzheimer's Disease (AD) screening has predominantly followed the inductive paradigm of pattern recognition, which directly maps the input signal to the outcome label. This paradigm sacrifices construct validity of clinical protocol for statistical shortcuts. This paper proposes Agentic Cognitive Profiling (ACP), an agentic framework that realigns automated screening with clinical protocol logic across multiple cognitive domains. Rather than learning opaque mappings from transcripts to labels, the framework decomposes standardized assessments into atomic cognitive tasks and orchestrates specialized LLM agents to extract verifiable scoring primitives. Central to our design is decoupling semantic understanding from measurement by delegating all quantification to deterministic function calling, thereby mitigating hallucination and restoring construct validity. Unlike popular datasets that typically comprise around a hundred participants under a single task, we evaluate on a clinically-annotated corpus of 402 participants across eight structured cognitive tasks spanning multiple cognitive domains. The framework achieves 90.5% score match rate in task examination and 85.3% accuracy in AD prediction, surpassing popular baselines while generating interpretable cognitive profiles grounded in behavioral evidence. This work demonstrates that construct validity and predictive performance need not be traded off, charting a path toward AD screening systems that explain rather than merely predict.

cs.MA↗

arXiv2026

Evidence Packing for Cross-Domain Image Deepfake Detection with LVLMs

Image Deepfake Detection (IDD) separates manipulated images from authentic ones by spotting artifacts of synthesis or tampering. Although large vision-language models (LVLMs) offer strong image understanding, adapting them to IDD often demands costly fine-tuning and generalizes poorly to diverse, evolving manipulations. We propose the Semantic Consistent Evidence Pack (SCEP), a training-free LVLM framework that replaces whole-image inference with evidence-driven reasoning. SCEP mines a compact set of suspicious patch tokens that best reveal manipulation cues. It uses the vision encoder's CLS token as a global reference, clusters patch features into coherent groups, and scores patches with a fused metric combining CLS-guided semantic mismatch with frequency-and noise-based anomalies. To cover dispersed traces and avoid redundancy, SCEP samples a few high-confidence patches per cluster and applies grid-based NMS, producing an evidence pack that conditions a frozen LVLM for prediction. Experiments on diverse benchmarks show SCEP outperforms strong baselines without LVLM fine-tuning.

cs.CV↗

arXiv2026

MER-Bench: A Comprehensive Benchmark for Multimodal Meme Reappraisal

Memes represent a tightly coupled, multimodal form of social expression, in which visual context and overlaid text jointly convey nuanced affect and commentary. Inspired by cognitive reappraisal in psychology, we introduce Meme Reappraisal, a novel multimodal generation task that aims to transform negatively framed memes into constructive ones while preserving their underlying scenario, entities, and structural layout. Unlike prior works on meme understanding or generation, Meme Reappraisal requires emotion-controllable, structure-preserving multimodal transformation under multiple semantic and stylistic constraints. To support this task, we construct MER-Bench, a benchmark of real-world memes with fine-grained multimodal annotations, including source and target emotions, positively rewritten meme text, visual editing specifications, and taxonomy labels covering visual type, sentiment polarity, and layout structure. We further propose a structured evaluation framework based on a multimodal large language model (MLLM)-as-a-Judge paradigm, decomposing performance into modality-level generation quality, affect controllability, structural fidelity, and global affective alignment. Extensive experiments across representative image-editing and multimodal-generation systems reveal substantial gaps in satisfying the constraints of structural preservation, semantic consistency, and affective transformation. We believe MER-Bench establishes a foundation for research on controllable meme editing and emotion-aware multimodal generation. Our code is available at: https://github.com/one-seven17/MER-Bench.

cs.CV↗

arXiv2026

OAHuman: Occlusion-Aware 3D Human Reconstruction from Monocular Images

Monocular 3D human reconstruction in real-world scenarios remains highly challenging due to frequent occlusions from surrounding objects, people, or image truncation. Such occlusions lead to missing geometry and unreliable appearance cues, severely degrading the completeness and realism of reconstructed human models. Although recent neural implicit methods achieve impressive results on clean inputs, they struggle under occlusion due to entangled modeling of shape and texture. In this paper, we propose OAHuman, an occlusion-aware framework that explicitly decouples geometry reconstruction and texture synthesis for robust 3D human modeling from a single RGB image. The core innovation lies in the decoupling-perception paradigm, which addresses the fundamental issue of geometry-texture cross-contamination in occluded regions. Our framework ensures that geometry reconstruction is perceptually reinforced even in occluded areas, isolating it from texture interference. In parallel, texture synthesis is learned exclusively from visible regions, preventing texture errors from being transferred to the occluded areas. This decoupling approach enables OAHuman to achieve robust and high-fidelity reconstruction under occlusion, which has been a long-standing challenge in the field. Extensive experiments on occlusion-rich benchmarks demonstrate that OAHuman achieves superior performance in terms of structural completeness, surface detail, and texture realism, significantly improving monocular 3D human reconstruction under occlusion conditions.

cs.CV↗

arXiv2026

Mode-Selective Laser Propagation and Absorption in Strongly Magnetized Inhomogeneous Plasma

We systematically investigate the field-aligned propagation and collisional absorption of normally incident laser light in a strongly magnetized inhomogeneous plasma. Analytical expressions for electric fields in both vacuum and plasma are derived. Using analytical modelling and particle-in-cell simulations, we establish the cutoff conditions, absorption efficiencies, and scaling laws for the right-hand (R) and left-hand (L) circularly polarized waves. The dependence of collisional absorption coefficient on magnetic field strength, plasma scale length and laser intensity are quantified. In particular, L waves reflect at cutoff density, with absorption strongly enhanced as the magnetic field increases. For the R-waves, the absorption decreases with increasing magnetic field when the normalized electron cyclotron frequency is less than unity. However, when it exceeds unity, the R-waves propagate as whistler modes without a cutoff, allowing penetration into overdense plasma. This enables deep energy deposition inside overdense plasma. These results provide a framework for understanding laser-plasma energy coupling through collisional absorption in strongly magnetized inhomogeneous plasma.

physics.plasm-ph↗