GenAI4ELab/papercli-papers huggingface dataset:
DRMD: Deep Reinforcement Learning for Malware Detection Under Concept Drift
Authors: Shae McFadden; Myles Foley; Mario D'Onghia; Chris Hicks; Vasilios Mavroudis; Nicola Paoletti; Fabio Pierazzi
Venue: AAAI 2026 (main)

Abstract: Malware detection in real-world settings must deal with evolving threats, limited labeling budgets, and uncertain predictions. Traditional classifiers, without additional mechanisms, struggle to maintain performance under concept drift in malware domains, as their supervised learning formulation cannot optimize when to defer decisions to manual labeling and adaptation. Modern malware detection pipelines combine classifiers with monthly active learning (AL) and rejection mechanisms to mitigate the impact of concept drift. In this work, we develop a novel formulation of malware detection as a one-step Markov Decision Process and train a deep reinforcement learning (DRL) agent, simultaneously optimizing sample classification performance and rejecting high-risk samples for manual labeling. We evaluated the joint detection and drift mitigation policy learned by the DRL-based Malware Detection (DRMD) agent through time-aware evaluations on Android malware datasets subject to realistic drift requiring multi-year performance stability. The policies learned under these conditions achieve a higher Area Under Time (AUT) performance compared to standard classification approaches used in the domain, showing improved resilience to concept drift. Specifically, the DRMD agent achieved an average AUT improvement of 8.66 and 10.90 for the classification-only and classification-rejection policies, respectively. Our results demonstrate for the first time that DRL can facilitate effective malware detection and improved resiliency to concept drift in the dynamic setting of Android malware detection.
BDD2Seq: Enabling Scalable Reversible-Circuit Synthesis via Graph-to-Sequence Learning
Authors: Mingkai Miao; Jianheng Tang; Guangyu Hu; Hongce Zhang
Venue: AAAI 2026 (main)

Abstract: Binary Decision Diagrams (BDDs) are instrumental in many electronic design automation (EDA) tasks thanks to their compact representation of Boolean functions.  In BDD‑based reversible‑circuit synthesis, which is critical for quantum computing, the chosen variable ordering governs the number of BDD nodes and thus the key metrics of resource consumption, such as Quantum Cost.  Because finding an optimal variable ordering for BDDs is an NP‑complete problem, existing heuristics often degrade as circuit complexity grows. We introduce BDD2Seq, a graph‑to‑sequence framework that couples a Graph Neural Network encoder with a Pointer‑Network decoder and Diverse Beam Search to predict high‑quality orderings.  By treating the circuit netlist as a graph, BDD2Seq learns structural dependencies that conventional heuristics overlooked, yielding smaller BDDs and faster synthesis. Extensive experiments on three public benchmarks show that BDD2Seq achieves around 1.4 times lower Quantum Cost and 3.7 times faster synthesis than modern heuristic algorithms.
To the best of our knowledge, this is the first work to tackle the variable‑ordering problem in BDD‑based reversible‑circuit synthesis with a graph‑based generative model and diversity‑promoting decoding.
The GATTACA Framework: Graph Neural Network-Based Reinforcement Learning for Controlling Biological Networks
Authors: Andrzej Mizera; Jakub Zarzycki
Venue: AAAI 2026 (main)

Abstract: Cellular reprogramming, the artificial transformation of one cell type into another, has been attracting increasing research attention due to its therapeutic potential for complex diseases. However, identifying effective reprogramming strategies through classical wet-lab experiments is hindered by long time commitments and high costs. 


Although computational methods have been proposed to address this challenge, exact state-of-the-art techniques suffer from limited scalability owing to the notorious state space explosion problem. To overcome this limitation, we explore deep reinforcement learning (DRL) for controlling holistic Boolean network models of complex biological systems, such as gene regulatory and signalling pathway networks. We formulate a novel control problem for Boolean network models operating under the asynchronous update mode, specifically tailored to the context of cellular reprogramming. To solve it, we devise GATTACA - a DRL-based computational framework explicitly designed for scalability, capable of handling large and complex network models where exact methods fail.


To facilitate scalability of our framework, we consider our previously introduced concept of a pseudo-attractor and improve the procedure for effective identification of pseudo-attractor states. We incorporate graph neural networks with graph convolution operations into the artificial neural network approximator of the DRL agent's action-value function. The new architecture allows us to leverage the available knowledge on the structure of a biological system and to indirectly, yet effectively, encode the system's dynamics into a latent representation.


Experiments on several large-scale, real-world biological networks from the literature demonstrate the scalability and effectiveness of our approach.
Interpretable and Robust Behavior Abstraction via Environment-Disentangled Heterogeneous Graph
Authors: Zhibin Ni; Hai Wan; Xibin Zhao
Venue: AAAI 2026 (main)

Abstract: To identify the root causes of attacks, behavior abstraction (BA) converts audit logs into multiple behavior graphs and finds similar ones, which has proven effective in bridging the semantic gap and reducing manual workload. Existing works fail to achieve both interpretability and generalization, while also exhibiting limited robustness when facing adversarial attacks. In this paper, we give the first attempt at interpretable and robust behavior abstraction and propose a novel method called Environment-Disentangled Heterogeneous Graph Neural Network (EDHGNN). Motivated by Information Bottleneck (IB) principle, we propose a Heterogeneous Subgraph Disentanglement (HSD) module to disentangle label-relevant and environmental subgraphs through single optimization. We also introduce an Adapted Graph-Level Attention (AGLA) module to extract minimal sufficient representations from label-relevant subgraphs, a Label-Guided Graph Reconstructor (LGGR) to maximize environmental information coverage via reconstruction, and a Relevance Discriminator (RD) to enhance disentanglement quality. Additionally, we construct a new dataset contains ground-truth explanations and 4,160 behavior graphs. Extensive experiments demonstrate that EDHGNN outperforms the state-of-the-art methods in terms of interpretability and robustness against
adversarial attacks.
Tracing the Heart’s Pathways: ECG Representation Learning from a Cardiac Conduction Perspective
Authors: Tan Pan; Yixuan Sun; Chen Jiang; Qiong Gao; Rui Sun; Xingmeng Zhang; Zhenqi Yang; Limei Han; Yixiu Liang; Yuan Cheng; Kaiyu Guo
Venue: AAAI 2026 (main)

Abstract: The multi-lead electrocardiogram (ECG) stands as a cornerstone of cardiac diagnosis. Recent strides in electrocardiogram self-supervised learning (eSSL) have brightened prospects for enhancing representation learning without relying on high-quality annotations. Yet earlier eSSL methods suffer a key limitation: they focus on consistent patterns across leads and beats, overlooking the inherent differences in heartbeats rooted in cardiac conduction processes, while subtle but significant variations carry unique physiological signatures. Moreover, representation learning for ECG analysis should align with ECG diagnostic guidelines, which progress from individual heartbeats to single leads and ultimately to lead combinations. This sequential logic, however, is often neglected when applying pre-trained models to downstream tasks. To address these gaps, we propose CLEAR-HUG, a two-stage framework designed to capture subtle variations in cardiac conduction across leads while adhering to ECG diagnostic guidelines. In the first stage, we introduce an eSSL model termed Conduction-LEAd Reconstructor (CLEAR), which captures both specific variations and general commonalities across heartbeats. Treating each heartbeat as a distinct entity, CLEAR employs a simple yet effective sparse attention mechanism to reconstruct signals without interference from other heartbeats. In the second stage, we implement a Hierarchical lead-Unified Group head (HUG) for disease diagnosis, mirroring clinical workflow. Experimental results across six tasks show a 6.84% improvement, validating the effectiveness of CLEAR-HUG. This highlights its ability to enhance representations of cardiac conduction and align patterns with expert diagnostic guidelines.
Improving Large Molecular Language Model via Relation-aware Multimodal Collaboration
Authors: Jinyoung Park; Minseong Bae; Jeehye Na; Hyunwoo J. Kim
Venue: AAAI 2026 (main)

Abstract: Large language models (LLMs) have demonstrated their instruction-following capabilities and achieved powerful performance on various tasks. Inspired by their success, recent works in the molecular domain have led to the development of large molecular language models (LMLMs) that integrate 1D molecular strings or 2D molecular graphs into the language models. However, existing LMLMs often suffer from hallucination and limited robustness, largely due to inadequate integration of diverse molecular modalities such as 1D sequences, 2D molecular graphs, and 3D conformations. To address these limitations, we propose CoLLaMo, a large language model-based molecular assistant equipped with a multi-level molecular modality-collaborative projector. The relation-aware modality-collaborative attention mechanism in the projector facilitates fine-grained and relation-guided information exchange between atoms by incorporating 2D structural and 3D spatial relations. Furthermore, we present a molecule-centric new automatic measurement, including a hallucination assessment metric and GPT-based caption quality evaluation to address the limitations of token-based generic evaluation metrics (i.e., BLEU) widely used in assessing molecular comprehension of LMLMs. Our extensive experiments demonstrate that our CoLLaMo enhances the molecular modality generalization capabilities of LMLMs, achieving the best performance on multiple tasks, including molecule captioning, computed property QA, descriptive property QA, motif counting, and IUPAC name prediction.
Refinement Contrastive Learning of Cell–Gene Associations for Unsupervised Cell Type Identification
Authors: Liang Peng; Haopeng Liu; Yixuan Ye; Cheng Liu; Wenjun Shen; Si Wu; Hau-San Wong
Venue: AAAI 2026 (main)

Abstract: Unsupervised cell type identification is crucial for uncovering and characterizing heterogeneous populations in single cell omics studies. Although a range of clustering methods have been developed, most focus exclusively on intrinsic cellular structure and ignore the pivotal role of cell-gene associations, which limits their ability to distinguish closely related cell types. To this end, we propose a Refinement Contrastive Learning framework (scRCL) that explicitly incorporates cell-gene interactions to derive more informative representations. Specifically, we introduce two contrastive distribution alignment components that reveal reliable intrinsic cellular structures by effectively exploiting cell-cell structural relationships. Additionally, we develop a refinement module that integrates gene-correlation structure learning to enhance cell embeddings by capturing underlying cell-gene associations. This module strengthens connections between cells and their associated genes, refining the representation learning to exploiting biologically meaningful relationships. Extensive experiments on several single-cell RNA-seq and spatial transcriptomics benchmark datasets demonstrate that our method consistently outperforms state-of-the-art baselines in cell-type identification accuracy. Moreover, downstream biological analyses confirm that the recovered cell populations exhibit coherent gene-expression signatures, further validating the biological relevance of our approach.
Resilient UAV Swarm with Fast Connectivity Recovery and Extensive Coverage
Authors: Yabin Peng; Chenyu Zhou; Hainan Cui; Tong Duan; Haoyang Chen; Fan Zhang; Shaoxun Liu
Venue: AAAI 2026 (main)

Abstract: To address partial node failures in unmanned aerial vehicle swarms, self-healing communication techniques are commonly employed to restore backbone connectivity while preserving area coverage. However, existing heuristic methods struggle to scale under large-scale failures and dynamic conditions, while learning-based approaches often suffer from spatial collapse, resulting in significant coverage loss. To overcome these limitations, we propose a resilient self-healing framework that enables rapid connectivity recovery and wide-area coverage through a divide-and-conquer strategy. First, we introduce a buffered dynamic virtual force expansion mechanism that categorizes pairwise distances into repulsive, neutral, and attractive zones, allowing nodes to disperse appropriately while preserving communication links and maintaining safety buffers. Subsequently, we design a multipartite graph convolution module to reason over subnetwork-level interactions and facilitate cross-subnetwork reconnection with global structural awareness. Finally, we develop an adaptive fusion strategy that combines both outputs with time-aware weighting to generate the final motion decisions. Experimental results in both random and uniform deployment scenarios demonstrate that our approach outperforms many state-of-the-art methods in terms of connectivity restoration speed and communication coverage.
FreeAskWorld: An Interactive and Closed-Loop Simulator for Human-Centric Embodied AI
Authors: Yuhang Peng; Yizhou Pan; Xinning He; Jihaoyu Yang; Xinyu Yin; Han Wang; Xiaoji Zheng; Chao Gao; Jiangtao Gong
Venue: AAAI 2026 (main)

Abstract: As embodied intelligence emerges as a core frontier in artificial intelligence research, simulation platforms must evolve beyond low-level physical interactions to capture complex, human-centered social behaviors. We introduce FreeAskWorld, an interactive simulation framework that integrates large language models (LLMs) for high-level behavior planning and semantically grounded interaction, informed by theories of intention and social cognition. Our framework supports scalable, realistic human-agent simulations and includes a modular data generation pipeline tailored for diverse embodied tasks.To validate the framework, we extend the classic Vision-and-Language Navigation (VLN) task into a semantically enriched Direction Inquiry setting, wherein agents can actively seek and interpret navigational guidance. We present and publicly release FreeAskWorld, a large-scale benchmark dataset comprising reconstructed environments, six diverse task types, 16 core object categories, 63,429 annotated sample frames, and more than 17 hours of interaction data to support training and evaluation of embodied AI systems. We benchmark VLN models, and human participants under both open-loop and closed-loop settings. Experimental results demonstrate that models fine-tuned on FreeAskWorld outperform their original counterparts, achieving enhanced semantic understanding and interaction competency. These findings underscore the efficacy of socially grounded simulation frameworks in advancing embodied AI systems toward sophisticated high-level planning and more naturalistic human-agent interaction.
Gene Incremental Learning for Single-Cell Transcriptomics
Authors: Jiaxin Qi; Yan Cui; Jianqiang Huang; Gaogang Xie
Venue: AAAI 2026 (main)

Abstract: Classes, as fundamental elements of Computer Vision, have been extensively studied within incremental learning frameworks. In contrast, tokens, which play essential roles in many research fields, exhibit similar characteristics of growth, yet investigations into their incremental learning remain significantly scarce. This research gap primarily stems from the holistic nature of tokens in language, which imposes significant challenges on the design of incremental learning frameworks for them. To overcome this obstacle, in this work, we turn to a type of token, gene, for a large-scale biological dataset—single-cell transcriptomics—to formulate a pipeline for gene incremental learning and establish corresponding evaluations. We found that the forgetting problem also exists in gene incremental learning, thus we adapted existing class incremental learning methods to mitigate the forgetting of genes. Through extensive experiments, we demonstrated the soundness of our framework design and evaluations, as well as the effectiveness of the method adaptations. Finally, we provide a complete benchmark for gene incremental learning in single-cell transcriptomics.
Designed to Spread: A Generative Approach to Enhance Information Diffusion
Authors: Ziqing Qian; Jiaying Lei; Shengqi Dang; Nan Cao
Venue: AAAI 2026 (main)

Abstract: Social media has fundamentally transformed how people access information and form social connections, with content expression playing a critical role in driving information diffusion. While prior research has focused largely on network structures and tipping point identification, it provides limited tools for automatically generating content tailored for virality within a specific audience. To fill this gap, we propose the novel task of Diffusion-Oriented Content Generation (DOCG) and introduce an information enhancement algorithm for generating content optimized for diffusion. Our method includes an influence indicator that enables content-level diffusion assessment without requiring access to network topology, and an information editor that employs reinforcement learning to explore interpretable editing strategies. The editor leverages generative models to produce semantically faithful, audience-aware textual or visual content. Experiments on real-world social media datasets and user study demonstrate that our approach significantly improves diffusion effectiveness while preserving the core semantics of the original content.
MSAnchor: De Novo Molecular Generation from Mass Spectrometry Data with Anchor-Extended Molecular Scaffolds
Authors: Xiaohan Qin; Chao Wang; Zhengyang Zhou; Linjiang Chen; Wenjie Du; Yang Wang
Venue: AAAI 2026 (main)

Abstract: Tandem mass spectrometry (MS/MS) is a critical tool for identifying molecular structures. By efficiently separating molecular fragments based on their mass-to-charge (m/z) ratios, it facilitates molecular generation and subsequent scientific discoveries. However, de novo molecular generation from MS/MS spectra remains fundamentally constrained by two paramount challenges: the vast chemical space requires effective structural constraints, and the absence of fine-grained substructural generation weakens the correspondences between spectral features and molecular structures. In this work, we propose MSAnchor, a novel two-stage framework for MS/MS-based molecular structure generation. We mitigate the search space challenge through the introduction of Anchor-Extended Molecular Scaffold (AEMS) representation that explicitly encodes side-chain anchoring points, thereby dramatically reducing combinatorial complexity. Leveraging the explicit attachment sites provided by AEMS, we develop anchor-specific priors that establish effective alignments between spectral features and molecular substructures. This fine-grained substructural correspondence is further enhanced by a modified Conditional Information Bottleneck (CIB) module that extracts the most informative spectral components in a structure-aware manner. These innovations enable MSAnchor to generate molecular structures that closely reflect spectral characteristics while constraining combinatorial complexity. Extensive experiments on the CANOPUS and MassSpecGym datasets demonstrate that MSAnchor achieves state-of-the-art performance in molecular structure prediction from MS/MS spectra, with performance improvements that are particularly more pronounced for molecules with higher complexity.
Differentiable Semantic Meta-Learning Framework for Long-Tail Motion Forecasting in Autonomous Driving
Authors: Bin Rao; Chengyue Wang; Haicheng Liao; Qianfang Wang; Yanchen Guan; Jiaxun Zhang; Xingcheng Liu; Meixin Zhu; Kanye Ye Wang; Zhenning Li
Venue: AAAI 2026 (main)

Abstract: Long-tail motion forecasting is a core challenge for autonomous driving, where rare yet safety-critical events-such as abrupt maneuvers and dense multi-agent interactions-dominate real-world risk. Existing approaches struggle in these scenarios because they rely on either non-interpretable clustering or model-dependent error heuristics, providing neither a differentiable notion of “tailness” nor a mechanism for rapid adaptation. We propose SAML, a Semantic-Aware Meta-Learning framework that introduces the first differentiable definition of tailness for motion forecasting. SAML quantifies motion rarity via semantically meaningful intrinsic (kinematic, geometric, temporal) and interactive (local and global risk) properties, which are fused by a Bayesian Tail Perceiver into a continuous, uncertainty-aware Tail Index. This Tail Index drives a meta-memory adaptation module that couples a dynamic prototype memory with an MAML-based cognitive set mechanism, enabling fast adaptation to rare or evolving patterns. Experiments on nuScenes, NGSIM, and HighD show that SAML achieves state-of-the-art overall accuracy and substantial gains on top 1-5% worst-case events, while maintaining high efficiency. Our findings highlight semantic meta-learning as a pathway toward robust and safety-critical motion forecasting.
DeepRWCap: Neural-Guided Random-Walk Capacitance Solver for IC Design
Authors: Hector Rodriguez Rodriguez; Jiechen Huang; Wenjian Yu
Venue: AAAI 2026 (main)

Abstract: Monte Carlo random walk methods are widely used in capacitance extraction for their mesh-free formulation and inherent parallelism. However, modern semiconductor technologies with densely packed structures present significant challenges in unbiasedly sampling transition domains in walk steps with multiple high-contrast dielectric materials. We present DeepRWCap, a machine learning-guided random walk solver that predicts the transition quantities required to guide each step of the walk. These include Poisson kernels, gradient kernels, signs and magnitudes of weight. DeepRWCap employs a two-stage neural architecture that decomposes structured outputs into face-wise distributions and spatial kernels on cube faces. It uses 3D convolutional networks to capture volumetric dielectric interactions and 2D depthwise separable convolutions to model localized kernel behavior. The design incorporates grid-based positional encodings and structural design choices informed by cube symmetries to reduce learning redundancy and improve generalization. Trained on 100,000 procedurally generated dielectric configurations, DeepRWCap achieves a mean relative error of 1.24±0.53% when benchmarked against the commercial Raphael solver on the self-capacitance estimation of 10 industrial designs spanning 12 to 55 nm nodes. Compared to the state-of-the-art stochastic difference method Microwalk, DeepRWCap achieves an average 23% speedup. On complex designs with runtimes over 10s, it reaches an average 49% acceleration.