GenAI4ELab/papercli-papers huggingface dataset:
HSA-Net: Hierarchical and Structure-Aware Framework for Efficient and Scalable Molecular Language Modeling
Authors: Zihang Shao; Wentao Lei; Lei Wang; Wen-Cai Ye; Li Liu
Venue: AAAI 2026 (main)

Abstract: Molecular representation learning, a cornerstone for downstream tasks like molecular captioning and molecular property prediction, heavily relies on Graph Neural Networks (GNN). However, GNN suffers from the over-smoothing problem, where node-level features collapse in deep GNN layers. While existing feature projection methods with cross-attention have been introduced to mitigate this issue, they still perform poorly in deep features. This motivated our exploration of using Mamba as an alternative projector for its ability to handle complex sequences. However, we observe that while Mamba excels at preserving global topological information from deep layers, it neglects fine-grained details in shallow layers. The capabilities of Mamba and cross-attention exhibit a global-local trade-off. To resolve this critical global-local trade-off, we propose Hierarchical and Structure-Aware Network (HSA-Net), a novel framework with two modules that enables a hierarchical feature projection and fusion. Firstly, a Hierarchical Adaptive Projector (HAP) module is introduced to process features from different graph layers. It learns to dynamically switch between a cross-attention projector for shallow layers and a structure-aware Graph-Mamba projector for deep layers, producing high-quality, multi-level features. Secondly, to adaptively merge these multi-level features, we design a Source-Aware Fusion (SAF) module, which flexibly selects fusion experts based on the characteristics of the aggregation features, ensuring a precise and effective final representation fusion. Extensive experiments demonstrate that our HSA-Net framework quantitatively and qualitatively outperforms current state-of-the-art (SOTA) methods.
Weakly-Supervised Image Forgery Localization via Vision-Language Collaborative Reasoning Framework
Authors: Ziqi Sheng; Junyan Wu; Wei Lu; Jiantao Zhou
Venue: AAAI 2026 (main)

Abstract: Image forgery localization aims to precisely identify tampered regions within images, but it commonly depends on costly pixel-level annotations.  To alleviate this annotation burden, weakly supervised image forgery localization (WSIFL) has emerged, yet existing methods still achieve limited localization performance as they mainly exploit intra-image consistency clues and lack external semantic guidance to compensate for insufficient supervision information. In this paper, we propose ViLaCo, a vision-language collaborative reasoning framework that introduces auxiliary semantic supervision derived from pre-trained vision-language models (VLMs), enabling accurate pixel-level localization using only image-level labels. Specifically, we first employ a vision-language feature modeling network to jointly extract textual semantics and visual features by leveraging pre-trained VLMs. Next, an adaptive vision-language reasoning network aligns these features through mutual interactions, producing semantically aligned representations. Subsequently, these representations are passed into dual prediction heads, where the coarse head performs image-level classification and the fine head generates pixel-level localization masks, allowing the coarse-grained task to provide guidance for the fine-grained localization. Moreover, a contrastive patch consistency module is introduced to cluster tampered features while separating authentic ones, facilitating more reliable forgery discrimination. Extensive experiments on multiple public datasets demonstrate that ViLaCo substantially outperforms existing WSIFL methods, achieving state-of-the-art performance in both detection and localization accuracy.
Navigating the Alpha Jungle: An LLM-Powered MCTS Framework for Formulaic Alpha Factor Mining
Authors: Yu Shi; Yitong Duan; Jian Li
Venue: AAAI 2026 (main)

Abstract: Alpha factor mining is pivotal in quantitative investment for identifying predictive signals from complex financial data. While traditional formulaic alpha mining relies on human expertise, contemporary automated methods, such as those based on genetic programming or reinforcement learning, often struggle with search inefficiency or yield alpha factors that are difficult to interpret. This paper introduces a novel framework that integrates Large Language Models (LLMs) with Monte Carlo Tree Search (MCTS) to overcome these limitations. Our framework leverages the LLM's instruction-following and reasoning capability to iteratively generate and refine symbolic alpha formulas within an MCTS-driven exploration. A key innovation is the guidance of MCTS exploration by rich, quantitative feedback from financial backtesting of each candidate factor, enabling efficient navigation of the vast search space. Furthermore, a frequent subtree avoidance mechanism is introduced to enhance search diversity and prevent formulaic homogenization, further improving performance. Experimental results on real-world stock market data demonstrate that our LLM-based framework outperforms existing methods by mining alphas with superior predictive accuracy and trading performance. The resulting formulas are also more amenable to human interpretation, establishing a more effective and efficient paradigm for formulaic alpha mining.
Structure-based RNA Design by Step-wise Optimization of Latent Diffusion Model
Authors: Qi Si; Xuyang Liu; Penglei Wang; Xin Guo; Yuan Qi; Yuan Cheng
Venue: AAAI 2026 (main)

Abstract: RNA inverse folding, designing sequences to form specific 3D structures, is critical for therapeutics, gene regulation, and synthetic biology. Current methods, focused on sequence recovery, struggle to address structural objectives like secondary structure consistency (SS), minimum free energy (MFE), and local distance difference test (LDDT), leading to suboptimal structural accuracy. To tackle this, we propose a reinforcement learning (RL) framework integrated with a latent diffusion model (LDM). Drawing inspiration from the success of diffusion models in RNA inverse folding, which adeptly model complex sequence-structure interactions, we develop an LDM incorporating pre-trained RNA-FM embeddings from a large-scale RNA model. These embeddings capture co-evolutionary patterns, markedly improving sequence recovery accuracy. However, existing approaches, including diffusion-based methods, cannot effectively handle non-differentiable structural objectives. By contrast, RL excels in this task by using policy-driven reward optimization to navigate complex, non-gradient-based objectives, offering a significant advantage over traditional methods. In summary, we propose the Step-wise Optimization of Latent Diffusion Model (SOLD), a novel RL framework that optimizes single-step noise without sampling the full diffusion trajectory, achieving efficient refinement of multiple structural objectives. Experimental results demonstrate SOLD surpasses its LDM baseline and state-of-the-art methods across all metrics, establishing a robust framework for RNA inverse folding with profound implications for biotechnological and therapeutic applications.
Dual-Branch Asymmetric Discrepancy Learning Based on Fake Image Pattern-Coexistence for AI-Generated Image Detection
Authors: Chunli Song; Jie Liu; Peiyang Wang; Ying Huang; Guixuan Zhang; Zhi Zeng; Shuwu Zhang
Venue: AAAI 2026 (main)

Abstract: With the rapid advancement of generative models, high-fidelity AI-generated images have become increasingly indistinguishable from real images, posing significant challenges to traditional detection methods that rely on explicit artifacts or uniform feature learning. We hypothesize that detection ambiguity originates from pattern coexistence: synthetic images simultaneously embed (a) authentic patterns inherited from real-image distributions and (b) synthetic patterns induced by generative architectures, whereas real images maintain consistent patterns. We validate this hypothesis through SHAP-based quantitative analysis, demonstrating that synthetic images inherently exhibit a dual distribution—simultaneously containing authentic patterns and synthetic traces—while real images show a unimodal distribution. Building on this insight, this paper proposes a Dual-Branch Asymmetric Discrepancy Learning (DADL) framework. The DADL leverages multi-scale feature extraction and Asymmetric Feature Discrepancy Loss to capture and amplify such pattern differences across multiple scales. Extensive experiments on three benchmarks (AIGCDetectBenchmark, GenImage, and Chameleon) show that DADL achieves state-of-the-art performance, with particular strengths in detecting high-fidelity synthetic images from diffusion models (e.g., Midjourney, SDv1.4, SDv1.5) and enhancing generalization across diverse generative paradigms. This study not only offers an effective approach for AIGI detection but also sheds light on the intrinsic properties of synthetic images, providing a new perspective for advancing AIGI forensics.
Physically-Informed Flow Matching with Graph Neural Networks for Complex Fluid Dynamics
Authors: Xiaozhuang Song; Tianshu Yu
Venue: AAAI 2026 (main)

Abstract: Computational fluid dynamics (CFD) simulations traditionally require extensive computational resources, limiting their utility in many scientific and engineering applications at scale. We introduce Physically-Informed Flow Matching Graph Networks (PIFM-GN), a novel generative framework that directly samples fluid states under specified physical conditions without requiring expensive time-stepping simulations. The key innovation of our approach is the incorporation of incompressibility constraints directly into the flow matching transport process by parameterizing velocity fields through vector potentials, with graph-based curl operators ensuring divergence-free predictions without requiring global pressure-Poisson solves. Experiments on diverse fluid dynamics problems -- ranging from two-dimensional surface pressure distributions and complete flow fields, to complex three-dimensional airflow fields -- demonstrate that PIFM-GN generates high-fidelity samples with significantly fewer sampling steps than diffusion-based alternatives. Most notably, our model maintains competitive performance even with a single sampling step, a regime where diffusion models completely fail. Our generated samples accurately reproduce the statistical characteristics of target flows, successfully capturing multi-modal pressure distributions across various flow conditions, while achieving significant computational speedups compared to diffusion-based methods. PIFM-GN thus enables efficient generation of fluid states for downstream analysis and design tasks in scientific and engineering applications.
GlyphShield: Document Watermarking for the Physical World via Vector Typeface Synthesis
Authors: Nan Sun; Yuxing Lu; Han Fang; Hefei Ling; Sijing Xie; LuYu Yuan; Chengxin Zhao
Venue: AAAI 2026 (main)

Abstract: Document protection has become a critical issue for preventing unauthorized copying, distribution, and tampering. Document encryption is a proven solution, but it is not resistant to attacks from the physical world such as screenshots, printing and photographing. A common document protection technique is font-based watermarking, which embeds imperceptible information by using sets of visually similar glyphs to encode traceable data. However, due to the non-differentiable rendering process of vector fonts, these methods often rely on time-consuming and laborious manual design. To address this challenge, we present GlyphShield, an innovative end-to-end vector font watermarking framework. We resolve the non-differentiability challenge by simulating differentiable rasterization through the computation of Signed Distance Field (SDF) for Bézier curves in vector fonts. Besides, to handle complex vector font structures, a novel dual-branch vector encoder is employed to ensure high-quality font synthesis. Extensive experiments demonstrate that our approach ensures more natural and smoother message embedding while ensuring robustness against noise attacks in diverse scenarios. Additionally, our framework demonstrates strong generalization across various font styles and languages.
De Novo Molecular Generation from Mass Spectra via Many-Body Enhanced Diffusion
Authors: Xichen Sun; Wentao Wei; Jiahua Rao; Jiancong Xie; Yuedong Yang
Venue: AAAI 2026 (main)

Abstract: Molecular structure generation from mass spectrometry is fundamental for understanding cellular metabolism and discovering novel compounds. Although tandem mass spectrometry (MS/MS) enables the high-throughput acquisition of fragment fingerprints, these spectra often reflect higher-order interactions involving the concerted cleavage of multiple atoms and bonds-crucial for resolving complex isomers and non-local fragmentation mechanisms.
However, most existing methods adopt atom-centric and pairwise interaction modeling, overlooking higher-order edge interactions and lacking the capacity to systematically capture essential many-body characteristics for structure generation.
To overcome these limitations, we present MBGen, a Many-Body enhanced diffusion framework for de novo molecular structure Generation from mass spectra.
By integrating a many-body attention mechanism and higher-order edge modeling, MBGen comprehensively leverages the rich structural information encoded in MS/MS spectra, enabling accurate de novo generation and isomer differentiation for novel molecules. 
Experimental results on the NPLIB1 and MassSpecGym benchmarks demonstrate that MBGen achieves superior performance, with improvements of up to 230% over state-of-the-art methods, highlighting the scientific value and practical utility of many-body modeling for mass spectrometry-based molecular generation. Further analysis and ablation studies show that our approach effectively captures higher-order interactions and exhibits enhanced sensitivity to complex isomeric and non-local fragmentation information.
TermGPT: Multi-Level Contrastive Fine-Tuning for Terminology Adaptation in Legal and Financial Domains
Authors: Yidan Sun; Mengying Zhu; Feiyue Chen; Yangyang Wu; Xiaolei Dan; Mengyuan Yang; Xiaolin Zheng; Shenglin Ben
Venue: AAAI 2026 (main)

Abstract: Large language models (LLMs) have demonstrated impressive performance in text generation tasks; however, their embedding spaces often suffer from the isotropy problem, resulting in poor discrimination of domain-specific terminology, particularly in legal and financial contexts. This weakness in term-level representation can severely hinder downstream tasks such as legal judgment prediction or financial risk analysis, where subtle semantic distinctions are critical.  To address this problem, we propose TermGPT, a multi-level contrastive fine-tuning framework designed for terminology adaptation. We first construct a sentence graph to capture semantic and structural relations, and generate semantically consistent yet discriminative positive and negative samples based on contextual and topological cues. We then devise a multi-level contrastive learning approach at both the sentence and token levels, enhancing global contextual understanding and fine-grained term discrimination. To support robust evaluation, we construct the first financial terminology dataset derived from official regulatory documents. Experiments show that TermGPT outperforms existing baselines in term discrimination tasks within the finance and legal domains.
EPO: Diverse and Realistic Protein Ensemble Generation via Energy Preference Optimization
Authors: Yuancheng Sun; Yuxuan Ren; Zhaoming Chen; Xu Han; Kang Liu; Qiwei Ye
Venue: AAAI 2026 (main)

Abstract: Accurate exploration of protein conformational ensembles is essential for uncovering function but remains hard because molecular-dynamics (MD) simulations suffer from high computational costs and energy-barrier trapping.
This paper presents Energy Preference Optimization (EPO), an online refinement algorithm that turns a pretrained protein ensemble generator into an energy-aware sampler without extra MD trajectories.
Specifically, EPO leverages stochastic differential equation sampling to explore the conformational landscape and incorporates a novel energy-ranking mechanism based on list-wise preference optimization.
Crucially, EPO introduces a practical upper bound to efficiently approximate the intractable probability of long sampling trajectories in continuous-time generative models, making it easily adaptable to existing pretrained generators.
On Tetrapeptides, ATLAS, and Fast-Folding benchmarks, EPO successfully generates diverse and physically realistic ensembles, establishing a new state-of-the-art in nine evaluation metrics.
These results demonstrate that energy-only preference signals can efficiently steer generative models toward thermodynamically consistent conformational ensembles, providing an alternative to long MD simulations and widening the applicability of learned potentials in structural biology and drug discovery.
VietCheckMed: Explainable Regulatory Compliance Checking for Medical Advertisements on Vietnamese Social Media
Authors: Nguyen Thanh Tam; Khanh Quoc Tran; Dat Thanh Pham; Truong Phu Le; Nguyen Hoang Gia Han; Binh T. Nguyen
Venue: AAAI 2026 (main)

Abstract: Regulatory compliance checking for online medical advertisements poses a critical public safety challenge distinct from traditional fact-checking, particularly in low-resource languages. Existing automated systems are ill-suited for the authorization-based, evidence-grounded, and explainable reasoning this task demands. To address this gap, we introduce VietCheckMed, a novel retrieval-augmented framework, and VietAestheticAds, the first large-scale, expert-validated benchmark for this task, comprising 8,329 advertisements paired with an authoritative regulatory corpus of 9,978 facilities. Comprehensive experiments demonstrate that our evidence-grounded approach is essential, substantially outperforming powerful unassisted LLM baselines by over 0.3805 F1-score. A detailed analysis reveals that the primary remaining challenges are nuanced failures in semantic and logical reasoning, defining a clear frontier for future research. To promote advances in regulatory technology and responsible AI, our dataset, code, and evaluation scripts will be made publicly available. This work contributes a foundational methodology and a vital public resource for developing responsible AI in high-stakes regulatory domains.
Estimating Online Influence Needs Causal Modeling! Counterfactual Analysis of Misinformation Engagement on Social Media
Authors: Lin Tian; Marian-Andrei Rizoiu
Venue: AAAI 2026 (main)

Abstract: Understanding true influence in social media requires distinguishing correlation from causation—particularly when analyzing misinformation spread. While existing approaches focus on exposure metrics and network structures, they often fail to capture the causal mechanisms by which external temporal signals trigger engagement. We introduce CITRUS (Causal Influence through Treatment-Response Understanding in Social media), a novel joint treatment-outcome framework that leverages existing sequential models to understand how external signals—search trends, news coverage, influencer activity—trigger misinformation engagement. Through experiments on real-world misinformation and disinformation datasets, CITRUS outperforms existing benchmarks by 15-22% in predicting engagement across diverse counterfactual scenarios, including exposure adjustment, temporal alignment shifts, and varied intervention durations. 
Case studies on 492 social media users demonstrate that our causal effect measure aligns strongly with expert-based empirical influence assessments, validating CITRUS as a robust framework for understanding information spread dynamics.
CITRUS also reveals that low-baseline misinformation can scale 6-fold under external promotion, showing super-linear growth, and unmasks hidden amplifiers—accounts with modest followings that double engagement rates, outperforming supposed "influencers" with 100x more followers.
FIXME: Towards End-to-End Benchmarking of LLM-Aided Design Verification
Authors: Gwok-Waa Wan; SamZaak Wong; Shengchu Su; Chenxu Niu; Ning Wang; Xinlai Wan; Qixiang Chen; Mengnv Xing; Jingyi Zhang; Jianmin Ye; Yubo Wang; Rongchang Song; Tao Ni; Qiang Xu; Nan Guan; Zhe Jiang; Xi Wang; Yong Chen; Jun Yang
Venue: AAAI 2026 (main)

Abstract: We introduce FIXME, the first end-to-end and large-scale benchmark for evaluating Large Language Models (LLMs) in hardware design functional verification (FV). Comprising 747 tasks derived from real-world hardware designs, FIXME spans five core FV sub-sets: specification comprehension, reference model generation, testbench generation, assertion design, and RTL debugging. To ensure high data quality, we developed an AI-human collaborative framework for agile data curation and annotation. This process resulted in 25,000 lines of verified RTL, 35,000 lines of enhanced testbenches, and over 1,200 SystemVerilog Assertions. Furthermore, through expert-guided optimization within the multi-agent aided flow, we achieved a remarkable 45.57% improvement in average functional coverage, underscoring the benchmark's robustness. Through evaluation of state-of-the-art LLMs like GPT-4.1, FIXME identifies key limitations and provides actionable insights, advancing the potential of LLM-driven automation in hardware design functional verification.
PIMRL: Physics-Informed Multi-Scale Recurrent Learning for Burst-Sampled Spatiotemporal Dynamics
Authors: Han Wan; Qi Wang; Yuan Mi; Rui Zhang; Hao Sun
Venue: AAAI 2026 (main)

Abstract: Deep learning has shown strong potential in modeling complex spatiotemporal dynamics. However, most existing methods depend on densely and uniformly sampled data, which is often unavailable in practice due to sensor and cost limitations. In many real-world settings, such as mobile sensing and physical experiments, data are burst-sampled with short high-frequency segments followed by long gaps, making it difficult to learn accurate dynamics from sparse observations. To address this issue, we propose Physics-Informed Multi-Scale Recurrent Learning (PIMRL), a novel framework specifically designed for burst-sampled spatiotemporal data. PIMRL combines macro-scale latent dynamics inference with micro-scale adaptive refinement guided by incomplete prior information from partial differential equations (PDEs). It further introduces a temporal message-passing mechanism to effectively propagate information across burst intervals. This multi-scale architecture enables PIMRL to model complex systems accurately even under severe data scarcity. We evaluate our approach on five benchmark datasets involving 1D to 3D multi-scale PDEs. The results show that PIMRL consistently outperforms state-of-the-art baselines, achieving substantial improvements and reducing errors by up to 80\% in the most challenging settings, which demonstrates the clear advantage of our model. Our work demonstrates the effectiveness of physics-informed recurrent learning for accurate and efficient modeling of sparse spatiotemporal systems.