GenAI4ELab/papercli-papers huggingface dataset:
Apo2Mol: 3D Molecule Generation via Dynamic Pocket-Aware Diffusion Models
Authors: Xinzhe Zheng; Shiyu Jiang; Gustavo Seabra; Chenglong Li; Yanjun Li
Venue: AAAI 2026 (main)

Abstract: Deep generative models are rapidly advancing structure-based drug design, offering substantial promise for generating small molecule ligands that bind to specific protein targets. However, most current approaches assume a rigid protein binding pocket, neglecting the intrinsic flexibility of proteins and the conformational rearrangements induced by ligand binding, limiting their applicability in practical drug discovery. Here, we propose Apo2Mol, a diffusion-based generative framework for 3D molecule design that explicitly accounts for conformational flexibility in protein binding pockets. To support this, we curate a dataset of over 24,000 experimentally resolved apo-holo structure pairs from the Protein Data Bank, enabling the characterization of protein structure changes associated with ligand binding. Apo2Mol employs a full-atom hierarchical graph-based diffusion model that simultaneously generates 3D ligand molecules and their corresponding holo pocket conformations from input apo states. Empirical studies demonstrate that Apo2Mol can achieve state-of-the-art performance in generating high-affinity ligands and accurately capture realistic protein pocket conformational changes.
SculptDrug: A Spatial Condition-Aware Bayesian Flow Model for Structure-based Drug Design
Authors: Qingsong Zhong; Haomin Yu; Yan Lin; Wangmeng Shen; Long Zeng; Jilin Hu
Venue: AAAI 2026 (main)

Abstract: Structure-Based Drug Design (SBDD) has emerged as a popular approach in drug discovery, leveraging three-dimensional protein structures to generate drug ligands. However, existing generative models encounter several key challenges: (1) Incorporating boundary condition constraints, (2) Integrating hierarchical structural conditions and (3) Ensuring spatial modeling fidelity. To overcome these limitations, we propose SculptDrug, a spatial condition-aware generative model based on Bayesian Flow Networks (BFNs). First, SculptDrug  follows a BFNs-based framework and employs a progressive denoising strategy to ensure spatial modeling fidelity, iteratively refining atom positions while enhancing local interactions for precise spatial alignment. Second, we introduce the Boundary Awareness Block, which incorporates protein surface constraints into the generative process to ensure that the generated ligands are geometrically compatible with the target protein. Finally, we design a Hierarchical Encoder that captures global structural context while preserving fine-grained molecular interactions, ensuring overall consistency and accurate ligand-protein conformations. We evaluate SculptDrug  on the CrossDocked dataset, and experimental results demonstrate that SculptDrug  outperforms state-of-the-art baselines, proving the efficacy of spatial condition-aware modeling.
IO-RAE: Information-Obfuscation Reversible Adversarial Example for Audio Privacy Protection
Authors: Jiajie Zhu; Xia Du; Xiaoyuan Liu; Ji-Zhe Zhou; Qizhen Xu; Zheng Lin; Chi-Man Pun
Venue: AAAI 2026 (main)

Abstract: The rapid advancements in artificial intelligence have significantly accelerated the adoption of speech recognition technology, leading to its widespread integration across various applications. However, this surge in usage also highlights a critical issue: audio data is highly vulnerable to unauthorized exposure and analysis, posing significant privacy risks for businesses and individuals. This paper introduces an Information-Obfuscation Reversible Adversarial Example (IO-RAE) framework, the pioneering method designed to safeguard audio privacy using reversible adversarial examples. IO-RAE leverages large language models to generate misleading yet contextually coherent content, effectively preventing unauthorized eavesdropping by humans and Automatic Speech Recognition (ASR) systems. Additionally, we propose the Cumulative Signal Attack technique, which mitigates high-frequency noise and enhances attack efficacy by targeting low-frequency signals. Our approach ensures the protection of audio data without degrading its quality or usability. Experimental evaluations demonstrate the superiority of our method, achieving a targeted misguidance rate of 96.5% and a remarkable 100% untargeted misguidance rate in obfuscating target keywords across multiple ASR models, including a commercial black-box system from Google. Furthermore, the quality of the recovered audio, measured by the Perceptual Evaluation of Speech Quality score, reached 4.45, comparable to high-quality original recordings. Notably, the recovered audio processed by ASR systems exhibited an error rate of 0%, indicating nearly lossless recovery. These results highlight the practical applicability and effectiveness of our IO-RAE framework in protecting sensitive audio privacy.
DIFT: Protecting Contrastive Learning Against Data Poisoning Backdoor Attacks
Authors: Jiang Zhu; Yulin Jin; Qingqing Ye; Zhibiao Guo; Kun Fang; Ruochen Du; Yingnan Zhao; Haibo Hu
Venue: AAAI 2026 (main)

Abstract: Contrastive learning (CL) is a popular learning paradigm that excels in extracting meaningful representations from unlabeled data. Recent studies have shown that CL is highly vulnerable to backdoor attacks. Current defenses against backdoor attacks in CL are primarily reactive and post-training. That is, the detection and elimination of backdoors are executed in the deployment phase of a given well-trained model. However, these post-training defenses are usually prone to degrading model utility and resource-intensive, causing that the backdoor detection and elimination from a fully-trained model is quite challenging. To address this issue, we argue for a fundamental perspective, i.e., integrating the defense into the model's training phase, and propose a novel framework to mitigate the backdoor in CL, namely Density-Based Identification and Fine-Tuning (DIFT). Specifically, DIFT identifies potential poisoned samples during the early training phase via detecting embeddings with abnormal poisoning characteristic in the feature space. Then, to remove backdoors and preserve model utility, the detected poisoned samples are leveraged to fine-tune the model, and the remaining clean samples are further involved into training the model after the fine-tuning. DIFT, as a proactive training-time defense, avoids the problematic backdoor removal and the high computational cost associated with those reactive post-training methods. We empirically evaluate DIFT on various CL algorithms against backdoor attack. Experimental results demonstrate that our method exhibits promising defense effectiveness while maintaining model's clean data accuracy.
Advancing Protein Design via Multi-Agent Reinforcement Learning with Pareto-Based Collaborative Optimization
Authors: Mingming Zhu; Jiahua Rao; Xiaoyu Chen; Qianmu Yuan; Yuedong Yang
Venue: AAAI 2026 (main)

Abstract: Protein design is revolutionizing biotechnology, yet existing approaches struggle to balance structural foldability with functional performance. Structure-based models excel at generating stable protein backbones but often overlook critical functional properties, while protein language models capture evolutionary and functional signals but frequently predict sequences lacking structural stability. Integrating these complementary approaches remains challenging due to their inherently conflicting objectives.
We present MAProt, a multi-agent framework that synergistically combines structure-based and protein language model-based methods for protein design. Each agent specializes in a distinct aspect of the design objective: the structure-based agent (e.g., ProteinMPNN) ensures compatibility with the target backbone, while protein language model-based agents (e.g., ESM, SaProt) capture evolutionary plausibility and functional potential. To reconcile conflicts and achieve optimal trade-offs, we introduce a Pareto-based negotiation module that enables effective multi-objective coordination and consensus among agents.
Extensive experiments on benchmark datasets demonstrate that MAProt achieves a remarkable improvement over state-of-the-art baselines, and generalizes robustly across a range of tasks, including thermodynamic folding stability design, functional protein design, and high-affinity antibody design. These results highlight the power of collaborative optimization for advancing rational protein engineering.
Physics-Informed Multi-Task Learning for Battery State of Health Prediction with Uncertainty Quantification
Authors: Tianwen Zhu; Guangyu Wu; Zhiwei Cao; Ruihang Wang; Jimin Jia; Yong Luo; Yonggang Wen
Venue: AAAI 2026 (main)

Abstract: Existing battery State of Health (SOH) prediction approaches often struggle to provide both accurate predictions and reliable uncertainty estimates. This paper presents a novel Multi-Task Learning (MTL) framework that jointly tackles SOH prediction and provides a proxy metric for uncertainty through a unified architecture. The framework combines a Physics-Informed Neural Network (PINN) for SOH prediction with a deep autoencoding Gaussian mixture model for uncertainty modeling. Particularly, the energy score from the Gaussian mixture model serves as a proxy metric for uncertainty, where a higher score indicates potential prediction unreliability. Moreover, to enhance task-specific learning, we employ a multi-head attention mechanism that adaptively captures distinct feature relationships. Our experiments show improvements in prediction performance compared to the state-of-the-art baseline. A comprehensive evaluation on six XJTU battery benchmark datasets demonstrates that our framework achieves a prediction accuracy of 99.50% (MAPE: 0.0050) while providing reliable uncertainty quantification through the proxy metric.
Tree-Based Stochastic Optimization for Solving Large-Scale Urban Network Security Games
Authors: Shuxin Zhuang; Linjian Meng; Shuxin Li; Minming Li; Youzhi Zhang
Venue: AAAI 2026 (main)

Abstract: Urban Network Security Games (UNSGs), which model the strategic allocation of limited security resources on city road networks, are critical for urban safety. However, finding a Nash Equilibrium (NE) in large-scale UNSGs is challenging due to their massive and combinatorial action spaces. One common approach to addressing these games is the Policy-Space Response Oracle (PSRO) framework, which requires computing best responses (BR) at each iteration. However, precisely computing exact BRs is impractical in large-scale games, and employing reinforcement learning to approximate BRs inevitably introduces errors that limit the overall effectiveness of the PSRO methods. Recent advancements in leveraging non-convex stochastic optimization to approximate an NE offer a promising alternative to the burdensome BR computation. However, utilizing existing stochastic optimization techniques with an unbiased loss function for UNSGs remains challenging because the action spaces are too vast to be effectively represented by neural networks. To address these issues, we introduce Tree-based Stochastic Optimization (TSO), a framework that bridges the gap between the stochastic optimization paradigm for NE-finding and the demands of UNSGs. Specifically, we employ the tree-based action representation that maps the whole action space onto a tree structure, addressing the challenge faced by neural networks in representing actions when the action space cannot be enumerated. We then incorporate this representation into the loss function and theoretically demonstrate its equivalence to the unbiased loss function. To further enhance the quality of the converged solution, we introduce a sample-and-prune mechanism that reduces the risk of being trapped in suboptimal local optima. Extensive experimental results indicate the superiority of TSO over other baseline algorithms in addressing the UNSGs.
AdaField: Generalizable Surface Pressure Modeling with Physics-Informed Pre-training and Flow-Conditioned Adaptation
Authors: Junhong Zou; Wei Qiu; Zhenxu Sun; Xiaomei Zhang; Zhaoxiang Zhang; Xiangyu Zhu
Venue: AAAI 2026 (main)

Abstract: The surface pressure field of transportation systems, including cars, trains, and aircraft, is critical for aerodynamic analysis and design. In recent years, deep neural networks have emerged as promising and efficient methods for modeling surface pressure field, being alternatives to computationally expensive CFD simulations. Currently, large-scale public datasets are available for domains such as automotive aerodynamics. However, in many specialized areas, such as high-speed trains, data scarcity remains a fundamental challenge in aerodynamic modeling, severely limiting the effectiveness of standard neural network approaches. To address this limitation, we propose the Adaptive Field Learning Framework (AdaField), which pre-trains the model on public large-scale datasets to improve generalization in sub-domains with limited data. AdaField comprises two key components. First, we design the Semantic Aggregation Point Transformer (SAPT) as a high-performance backbone that efficiently handles large-scale point clouds for surface pressure prediction. Second, regarding the substantial differences in flow conditions and geometric scales across different aerodynamic subdomains, we propose Flow-Conditioned Adapter (FCA) and Physics-Informed Data Augmentation (PIDA). FCA enables the model to flexibly adapt to different flow conditions with a small set of trainable parameters, while PIDA expands the training data distribution to better cover variations in object scale and velocity. Our experiments show that AdaField achieves SOTA performance on the DrivAerNet++ dataset and can be effectively transferred to train and aircraft scenarios with minimal fine-tuning. These results highlight AdaField’s potential as a generalizable and transferable solution for surface pressure field modeling, supporting efficient aerodynamic design across a wide range of transportation systems.
Hypothesis-Driven Reasoning for Large Language Models
Authors: Aakash Kumar Agarwal; Moyuru Yamada
Venue: AAAI 2026 (main)

Abstract: This paper tackles the fundamental failure of Large Language Models (LLMs) to solve new tasks when prompted with a sufficient, yet overly complex, set of multi-modal episodes. This failure stems from the model's inability to distill underlying patterns from the noisy experiences. We propose Hypothesis-Driven Reasoning (HDR), a framework that enhances LLM reasoning by building an explicit semantic memory—a set of hypotheses induced from the multi-modal episodes. HDR employs a two-stage pipeline. It first extracts potential factors from the episodes and then iteratively refines hypotheses by generate-verify loop with the factors. We first empirically demonstrates this failure and the potential of sematic memory, showing that oracle hypotheses can boost accuracy from 35.3% to 92.0% on a novel task we designed. We then evaluate our HDR, achieving near-oracle performance and significantly outperforming baselines, especially on smaller models. This paper validates a shift from unstructured in-context recall to explicit knowledge abstraction for robust reasoning.
Plot’n Polish: Zero-Shot Story Visualization and Disentangled Editing with Text-to-Image Diffusion Models
Authors: Kiymet Akdemir; Jing Shi; Kushal Kafle; Brian L. Price; Pinar Yanardag
Venue: AAAI 2026 (main)

Abstract: Text-to-image diffusion models have demonstrated significant capabilities to generate diverse and detailed visuals in various domains, and story visualization is emerging as a particularly promising application. However, as their use in real-world creative domains increases, the need for providing enhanced control, refinement, and the ability to modify images post-generation in a consistent manner becomes an important challenge. Existing methods often lack the flexibility to apply fine or coarse edits while maintaining visual and narrative consistency across multiple frames, preventing creators from seamlessly crafting and refining their visual stories. To address these challenges, we introduce Plot'n Polish, a zero-shot framework that enables consistent story generation and provides fine-grained control over story visualizations at various levels of detail.
Towards Training-Free and Accurate ANN-to-SNN Conversion via Activation-Aware Redistribution
Authors: Honglin Cao; Shuai Wang; Zijian Zhou; Ammar Belatreche; Wenjie Wei; Yu Liang; Yu Yang; Rui Xi; Malu Zhang; Haizhou Li
Venue: AAAI 2026 (main)

Abstract: Conversion represents an effective approach for obtaining low-power models by transforming Artificial Neural Networks (ANNs) into event-driven Spiking Neural Networks (SNNs) without additional training. However, existing training-free conversion methods often incur substantial conversion errors. Here, we first reveal that these conversion errors primarily arise from a distributional mismatch, as the activation distributions of ANNs exhibit channel-wise shifts and scaling, whereas spike rates lack corresponding channel-specific characteristics. To address this limitation, we propose Adaptive Integrate-and-Fire (AIF) neurons with channel-specific thresholds and membrane-potential offsets that dynamically adjust spike rates. These parameters are optimized to jointly minimize conversion errors and maximize information entropy, enabling AIF neurons to capture the activation distribution characteristics of the original ANN. Moreover, AIF neurons can be seamlessly integrated into Transformer architectures with only negligible additional computational cost. Our method achieves state-of-the-art results on multiple vision and natural language processing benchmarks, in particular attaining a notable top-1 accuracy of 85.52% on ImageNet-1K.
Parallel Training Time-to-First-Spike Spiking Neural Networks
Authors: Kaiwei Che; Wei Fang; Peng Xue; Yifan Huang; Zhengyu Ma; Yonghong Tian
Venue: AAAI 2026 (main)

Abstract: Spiking Neural Networks (SNNs) offer a promising energy-efficient computing paradigm owing to their event-driven properties and biologically inspired dynamics. Among various encoding schemes, Time-to-First-Spike (TTFS) is particularly notable for its extreme sparsity, utilizing a single spike per neuron to maximize energy efficiency. However, two significant challenges persist: effectively leveraging TTFS sparsity to minimize training costs on Graphics Processing Units (GPUs), and bridging the performance gap between TTFS-based SNNs and their rate-based counterparts. To address these issues, we propose a parallel training algorithm for accelerated execution and a novel decoding strategy for enhanced performance. Specifically, we derive both forward and backward propagation equations for parallelized TTFS SNNs, enabling precise calculation of first-spike timings and gradients. Furthermore, we analyze the limitations of existing output decoders and introduce a membrane potential–based decoder, complemented by an incremental time-step training strategy, to improve accuracy. Our approach achieves state-of-the-art accuracy for TTFS SNNs on several benchmarks, including MNIST (99.51%), Fashion-MNIST (93.14%), CIFAR-10 (95.06%), and CIFAR-100 (74.07%).
Chain-of-Search: Parameter-Efficient Reasoning for Zero-Shot Object Navigation
Authors: Hanrui Chen; Liqi Yan; Qifan Wang; Jianhui Zhang; Fangli Guan; Pan Li
Venue: AAAI 2026 (main)

Abstract: Zero-shot object navigation tasks agents with locating target objects in unseen environments—a core capability of embodied intelligence. While recent vision-language navigation methods leverage Large Language Models (LLMs) for multimodal reasoning, they suffer from two key limitations: (1) semantic misalignment between language-grounded maps and real-world layouts, and (2) inefficiency due to LLMs’ lack of specialization for navigation-specific tasks. To address these challenges, we propose Chain-of-Search (CoS), a novel parameter-efficient framework that enables human-like decision-making via iterative semantic reasoning. First, CoS replaces traditional global maps with an optimal-benefit multi-map construction that continuously balances expected gain and cost throughout the navigation process. Second, we introduce a Parameter-Efficient Intent Aligner (PEIA), trained via a prompt-guided paradigm to align directional decisions with navigation intent. PEIA injects semantic cues into benefit-aware maps, enabling more rational and goal-consistent exploration. Finally, a Reflection-Guided Destination Verifier (RDV) confirms whether the target is reached via language-driven reasoning and corrects potential errors through self-reflection. CoS achieves state-of-the-art performance on HM3D (+2.8% SR) and MP3D (+1.2% SR) without relying on LLMs, demonstrating the effectiveness of lightweight, reasoning-centered navigation.
LAS: Loss-less ANN-SNN Conversion for Fully Spike-Driven Large Language Models
Authors: Long Chen; Xiaotian Song; Yanan Sun
Venue: AAAI 2026 (main)

Abstract: Spiking Large Language Models (LLMs) have emerged as an energy-efficient alternative to conventional LLMs through their event-driven computation. To effectively obtain spiking LLMs, researchers develop different ANN-to-SNN conversion methods by leveraging pre-trained ANN parameters while inheriting the energy efficiency of SNN. However, existing conversion methods struggle with extreme activation outliers and incompatible nonlinear operations of ANN-based LLMs. To address this, we propose a loss-less ANN-SNN conversion for fully spike-driven LLMs, termed LAS. Specifically, LAS introduces two novel neurons to convert the activation outlier and nonlinear operation of ANN-based LLMs. Moreover, LAS tailors the spike-equivalent Transformer components for spiking LLMs, which can ensure full spiking conversion without any loss of performance. Experimental results on six language models and two vision-language models demonstrate that LAS achieves loss-less conversion. Notably, on OPT-66B, LAS even improves the accuracy of 2% on the WSC task. In addition, the parameter and ablation studies further verify the effectiveness of LAS.
VRAgent-R1: Boosting Video Recommendation with MLLM-based Agents via Reinforcement Learning
Authors: Siran Chen; Boyu Chen; Yuxiao Luo; Chenyun Yu; Yi Ouyang; Lei Cheng; Chengxiang Zhuo; Zang Li; Yali Wang
Venue: AAAI 2026 (main)

Abstract: Large language model (LLM) agents have emerged as a promising solution for enhancing recommendation systems via user simulation. However, existing studies predominantly resort to prompt-based simulation using frozen LLMs, which frequently results in suboptimal item modeling and user preference learning, thereby ultimately constraining recommendation performance. To address these challenges, we introduce VRAgent-R1, a novel agent-based paradigm that incorporates human-like intelligence in user simulation. Specifically, VRAgent-R1 comprises two distinct agents: the Item Perception (IP) Agent and the User Simulation (US) Agent, designed for interactive user-item modeling. Firstly, the IP Agent emulates human-like progressive thinking based on MLLMs, effectively capturing hidden recommendation semantics in videos. With a more comprehensive multimodal content understanding provided by the IP Agent, the video recommendation system is equipped to provide higher-quality candidate items. Subsequently, the US Agent refines the recommended video sets based on in-depth chain-of-thought (CoT) reasoning and achieves better alignment with real user preferences through reinforcement learning. Experimental results on a large-scale video recommendation benchmark MicroLens-100k have demonstrated the effectiveness of our proposed VRAgent-R1 method, e.g., the IP Agent achieves a 6.0% improvement in NDCG@10, while the US Agent shows approximately 45.0% higher accuracy in user decision simulation compared to state-of-the-art baselines.