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Kay Chen Tan

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13 papers

2 author rows

AAAI Conference 2026 Conference Paper

Distributional Priors Guided Diffusion for Generating 3D Molecules in Low Data Regimes

Haokai Hong
Wanyu Lin
Ming Yang
Kay Chen Tan

Can we train a 3D molecule generator using data from dense regions to generate samples in sparse regions? This challenge can be framed as an out-of-distribution (OOD) generation problem. While prior research on OOD generation predominantly targets property shifts, structural shifts, such as differences in molecular scaffolds or functional groups, represent an equally critical source of distributional shifts. This work introduces the Geometric OOD Diffusion Model (GODD), a novel diffusion-based framework that enables training on data-abundant molecular distributions while generalizing to data-scarce distributions under distributional structural shifts. Central to our approach is a designated equivariant asymmetric autoencoder to capture distributional structural priors. The asymmetric design allows the model to generalize to unseen structural variations by capturing distributional priors representing distinct distributions. The encoded structural-grained priors guide generation toward sparse regions without requiring explicit training on such data. Evaluated across standard benchmarks encompassing OOD structural shifts (e.g., scaffolds, rings), GODD achieves an improvement of 12.6% in success rate, defined based on molecular validity, uniqueness, and novelty. Furthermore, the framework demonstrates promising performance and generalization on canonical fragment-based drug design tasks, highlighting its utility in learning-based molecular discovery.

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AAAI Conference 2026 Conference Paper

Fading the Digital Ink: A Universal Black-Box Attack Framework for 3DGS Watermarking Systems

Qingyuan Zeng
Shu Jiang
Jiajing Lin
Zhenzhong Wang
Kay Chen Tan
Min Jiang

With the rise of 3D Gaussian Splatting (3DGS), a variety of digital watermarking techniques, embedding either 1D bitstreams or 2D images, are used for copyright protection. However, the robustness of these watermarking techniques against potential attacks remains underexplored. This paper introduces the first universal black-box attack framework, the Group-based Multi-objective Evolutionary Attack (GMEA), designed to challenge these watermarking systems. We formulate the attack as a large-scale multi-objective optimization problem, balancing watermark removal with visual quality. In a black-box setting, we introduce an indirect objective function that blinds the watermark detector by minimizing the standard deviation of features extracted by a convolutional network, thus rendering the feature maps uninformative. To manage the vast search space of 3DGS models, we employ a group-based optimization strategy to partition the model into multiple, independent sub-optimization problems. Experiments demonstrate that our framework effectively removes both 1D and 2D watermarks from mainstream 3DGS watermarking methods while maintaining high visual fidelity. This work reveals critical vulnerabilities in existing 3DGS copyright protection schemes and calls for the development of more robust watermarking systems.

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AAAI Conference 2025 Conference Paper

Design Principle Transfer in Neural Architecture Search via Large Language Models

Xun Zhou
Xingyu Wu
Liang Feng
Zhichao Lu
Kay Chen Tan

Transferable neural architecture search (TNAS) has been introduced to design efficient neural architectures for multiple tasks, to enhance the practical applicability of NAS in real-world scenarios. In TNAS, architectural knowledge accumulated in previous search processes is reused to warm up the architecture search for new tasks. However, existing TNAS methods still search in an extensive search space, necessitating the evaluation of numerous architectures. To overcome this challenge, this work proposes a novel transfer paradigm, i.e., design principle transfer. In this work, the linguistic description of various structural components' effects on architectural performance is termed design principles. They are learned from established architectures and then can be reused to reduce the search space tasks by discarding unpromising architectures. Searching in the refined search space can boost both the search performance and efficiency for new NAS tasks. To this end, a large language model (LLM)-assisted design principle transfer (LAPT) framework is devised. In LAPT, LLM is applied to automatically reason the design principles from a set of given architectures, and then a principle adaptation method is applied to refine these principles progressively based on the search results. Experimental results demonstrate that LAPT can beat the state-of-the-art TNAS methods on most tasks and achieve comparable performance on the remainder.

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AAAI Conference 2025 Conference Paper

Interpretable Solutions for Multi-Physics PDEs Using T-NNGP

Lulu Cao
Zexin Lin
Kay Chen Tan
Min Jiang

Multiphysics simulation aims to predict and understand interactions between multiple physical phenomena, aiding in comprehending natural processes and guiding engineering design. The system of Partial Differential Equations (PDEs) is crucial for representing these physical fields, and solving these PDEs is fundamental to such simulations. However, current methods primarily yield numerical outputs, limiting interpretability and generalizability. We introduce T-NNGP, a hybrid genetic programming algorithm that integrates traditional numerical methods with deep learning to derive approximate symbolic expressions for multiple unknown functions within a system of PDEs. T-NNGP initially obtains numerical solutions using traditional methods, then generates candidate symbolic expressions via deep reinforcement learning, and finally optimizes these expressions using genetic programming. Furthermore, a universal decoupling strategy guides the search direction and addresses coupling problems, thereby accelerating the search process. Experimental results on three types of PDEs demonstrate that our method can reliably obtain human-understandable symbolic expressions that fit both the PDEs and the numerical solutions from traditional methods. This work advances multiphysics simulation by enhancing our ability to derive approximate symbolic solutions for PDEs, thereby improving our understanding of complex physical phenomena.

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IJCAI Conference 2025 Conference Paper

Neuromorphic Sequential Arena: A Benchmark for Neuromorphic Temporal Processing

Xinyi Chen
Chenxiang Ma
YuJie Wu
Kay Chen Tan
Jibin Wu

Temporal processing is vital for extracting meaningful information from time-varying signals. Recent advancements in Spiking Neural Networks (SNNs) have shown immense promise in efficiently processing these signals. However, progress in this field has been impeded by the lack of effective and standardized benchmarks, which complicates the consistent measurement of technological advancements and limits the practical applicability of SNNs. To bridge this gap, we introduce the Neuromorphic Sequential Arena (NSA), a comprehensive benchmark that offers an effective, versatile, and application-oriented evaluation framework for neuromorphic temporal processing. The NSA includes seven real-world temporal processing tasks from a diverse range of application scenarios, each capturing rich temporal dynamics across multiple timescales. Utilizing NSA, we conduct extensive comparisons of recently introduced spiking neuron models and neural architectures, presenting comprehensive baselines in terms of task performance, training speed, memory usage, and energy efficiency. Our findings emphasize an urgent need for efficient SNN designs that can consistently deliver high performance across tasks with varying temporal complexities while maintaining low computational costs. NSA enables systematic tracking of advancements in neuromorphic algorithm research and paves the way for developing effective and efficient neuromorphic temporal processing systems.

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AAAI Conference 2024 Conference Paper

An Interpretable Approach to the Solutions of High-Dimensional Partial Differential Equations

Lulu Cao
Yufei Liu
Zhenzhong Wang
Dejun Xu
Kai Ye
Kay Chen Tan
Min Jiang

In recent years, machine learning algorithms, especially deep learning, have shown promising prospects in solving Partial Differential Equations (PDEs). However, as the dimension increases, the relationship and interaction between variables become more complex, and existing methods are difficult to provide fast and interpretable solutions for high-dimensional PDEs. To address this issue, we propose a genetic programming symbolic regression algorithm based on transfer learning and automatic differentiation to solve PDEs. This method uses genetic programming to search for a mathematically understandable expression and combines automatic differentiation to determine whether the search result satisfies the PDE and boundary conditions to be solved. To overcome the problem of slow solution speed caused by large search space, we propose a transfer learning mechanism that transfers the structure of one-dimensional PDE analytical solution to the form of high-dimensional PDE solution. We tested three representative types of PDEs, and the results showed that our proposed method can obtain reliable and human-understandable real solutions or algebraic equivalent solutions of PDEs, and the convergence speed is better than the compared methods. Code of this project is at https://github.com/grassdeerdeer/HD-TLGP.

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AAAI Conference 2024 Conference Paper

Generating Diagnostic and Actionable Explanations for Fair Graph Neural Networks

Zhenzhong Wang
Qingyuan Zeng
Wanyu Lin
Min Jiang
Kay Chen Tan

A plethora of fair graph neural networks (GNNs) have been proposed to promote algorithmic fairness for high-stake real-life contexts. Meanwhile, explainability is generally proposed to help machine learning practitioners debug models by providing human-understandable explanations. However, seldom work on explainability is made to generate explanations for fairness diagnosis in GNNs. From the explainability perspective, this paper explores the problem of what subgraph patterns cause the biased behavior of GNNs, and what actions could practitioners take to rectify the bias? By answering the two questions, this paper aims to produce compact, diagnostic, and actionable explanations that are responsible for discriminatory behavior. Specifically, we formulate the problem of generating diagnostic and actionable explanations as a multi-objective combinatorial optimization problem. To solve the problem, a dedicated multi-objective evolutionary algorithm is presented to ensure GNNs' explainability and fairness in one go. In particular, an influenced nodes-based gradient approximation is developed to boost the computation efficiency of the evolutionary algorithm. We provide a theoretical analysis to illustrate the effectiveness of the proposed framework. Extensive experiments have been conducted to demonstrate the superiority of the proposed method in terms of classification performance, fairness, and interpretability.

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IJCAI Conference 2024 Conference Paper

Large Language Model-Enhanced Algorithm Selection: Towards Comprehensive Algorithm Representation

Xingyu Wu
Yan Zhong
Jibin Wu
Bingbing Jiang
Kay Chen Tan

Algorithm selection, a critical process of automated machine learning, aims to identify the most suitable algorithm for solving a specific problem prior to execution. Mainstream algorithm selection techniques heavily rely on problem features, while the role of algorithm features remains largely unexplored. Due to the intrinsic complexity of algorithms, effective methods for universally extracting algorithm information are lacking. This paper takes a significant step towards bridging this gap by introducing Large Language Models (LLMs) into algorithm selection for the first time. By comprehending the code text, LLM not only captures the structural and semantic aspects of the algorithm, but also demonstrates contextual awareness and library function understanding. The high-dimensional algorithm representation extracted by LLM, after undergoing a feature selection module, is combined with the problem representation and passed to the similarity calculation module. The selected algorithm is determined by the matching degree between a given problem and different algorithms. Extensive experiments validate the performance superiority of the proposed model and the efficacy of each key module. Furthermore, we present a theoretical upper bound on model complexity, showcasing the influence of algorithm representation and feature selection modules. This provides valuable theoretical guidance for the practical implementation of our method.

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ICLR Conference 2024 Conference Paper

Scaling Supervised Local Learning with Augmented Auxiliary Networks

Chenxiang Ma
Jibin Wu
Chenyang Si
Kay Chen Tan

Deep neural networks are typically trained using global error signals that backpropagate (BP) end-to-end, which is not only biologically implausible but also suffers from the update locking problem and requires huge memory consumption. Local learning, which updates each layer independently with a gradient-isolated auxiliary network, offers a promising alternative to address the above problems. However, existing local learning methods are confronted with a large accuracy gap with the BP counterpart, particularly for large-scale networks. This is due to the weak coupling between local layers and their subsequent network layers, as there is no gradient communication across layers. To tackle this issue, we put forward an augmented local learning method, dubbed AugLocal. AugLocal constructs each hidden layer’s auxiliary network by uniformly selecting a small subset of layers from its subsequent network layers to enhance their synergy. We also propose to linearly reduce the depth of auxiliary networks as the hidden layer goes deeper, ensuring sufficient network capacity while reducing the computational cost of auxiliary networks. Our extensive experiments on four image classification datasets (i.e., CIFAR-10, SVHN, STL-10, and ImageNet) demonstrate that AugLocal can effectively scale up to tens of local layers with a comparable accuracy to BP-trained networks while reducing GPU memory usage by around 40%. The proposed AugLocal method, therefore, opens up a myriad of opportunities for training high-performance deep neural networks on resource-constrained platforms. Code is available at \url{https://github.com/ChenxiangMA/AugLocal}.

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AAAI Conference 2024 Conference Paper

TC-LIF: A Two-Compartment Spiking Neuron Model for Long-Term Sequential Modelling

Shimin Zhang
Qu Yang
Chenxiang Ma
Jibin Wu
Haizhou Li
Kay Chen Tan

The identification of sensory cues associated with potential opportunities and dangers is frequently complicated by unrelated events that separate useful cues by long delays. As a result, it remains a challenging task for state-of-the-art spiking neural networks (SNNs) to establish long-term temporal dependency between distant cues. To address this challenge, we propose a novel biologically inspired Two-Compartment Leaky Integrate-and-Fire spiking neuron model, dubbed TC-LIF. The proposed model incorporates carefully designed somatic and dendritic compartments that are tailored to facilitate learning long-term temporal dependencies. Furthermore, the theoretical analysis is provided to validate the effectiveness of TC-LIF in propagating error gradients over an extended temporal duration. Our experimental results, on a diverse range of temporal classification tasks, demonstrate superior temporal classification capability, rapid training convergence, and high energy efficiency of the proposed TC-LIF model. Therefore, this work opens up a myriad of opportunities for solving challenging temporal processing tasks on emerging neuromorphic computing systems. Our code is publicly available at https://github.com/ZhangShimin1/TC-LIF.

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AAAI Conference 2023 Conference Paper

Robust Graph Meta-Learning via Manifold Calibration with Proxy Subgraphs

Zhenzhong Wang
Lulu Cao
Wanyu Lin
Min Jiang
Kay Chen Tan

Graph meta-learning has become a preferable paradigm for graph-based node classification with long-tail distribution, owing to its capability of capturing the intrinsic manifold of support and query nodes. Despite the remarkable success, graph meta-learning suffers from severe performance degradation when training on graph data with structural noise. In this work, we observe that the structural noise may impair the smoothness of the intrinsic manifold supporting the support and query nodes, leading to the poor transferable priori of the meta-learner. To address the issue, we propose a new approach for graph meta-learning that is robust against structural noise, called Proxy subgraph-based Manifold Calibration method (Pro-MC). Concretely, a subgraph generator is designed to generate proxy subgraphs that can calibrate the smoothness of the manifold. The proxy subgraph compromises two types of subgraphs with two biases, thus preventing the manifold from being rugged and straightforward. By doing so, our proposed meta-learner can obtain generalizable and transferable prior knowledge. In addition, we provide a theoretical analysis to illustrate the effectiveness of Pro-MC. Experimental results have demonstrated that our approach can achieve state-of-the-art performance under various structural noises.

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IROS Conference 2023 Conference Paper

SoftGPT: Learn Goal-Oriented Soft Object Manipulation Skills by Generative Pre-Trained Heterogeneous Graph Transformer

Junjia Liu
Zhihao Li
Wanyu Lin
Sylvain Calinon
Kay Chen Tan
Fei Chen 0007

Soft object manipulation tasks in domestic scenes pose a significant challenge for existing robotic skill learning techniques due to their complex dynamics and variable shape characteristics. Since learning new manipulation skills from human demonstration is an effective way for robot applications, developing prior knowledge of the representation and dynamics of soft objects is necessary. In this regard, we propose a pretrained soft object manipulation skill learning model, namely SoftGPT, that is trained using large amounts of exploration data, consisting of a three-dimensional heterogeneous graph representation and a GPT-based dynamics model. For each downstream task, a goal-oriented policy agent is trained to predict the subsequent actions, and SoftGPT generates the consequences of these actions. Integrating these two approaches establishes a thinking process in the robot's mind that provides rollout for facilitating policy learning. Our results demonstrate that leveraging prior knowledge through this thinking process can efficiently learn various soft object manipulation skills, with the potential for direct learning from human demonstrations.

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IJCAI Conference 2020 Conference Paper

Multi-label Feature Selection via Global Relevance and Redundancy Optimization

Jia Zhang
Yidong Lin
Min Jiang
Shaozi Li
Yong Tang
Kay Chen Tan

Information theoretical based methods have attracted a great attention in recent years, and gained promising results to deal with multi-label data with high dimensionality. However, most of the existing methods are either directly transformed from heuristic single-label feature selection methods or inefficient in exploiting labeling information. Thus, they may not be able to get an optimal feature selection result shared by multiple labels. In this paper, we propose a general global optimization framework, in which feature relevance, label relevance (i. e. , label correlation), and feature redundancy are taken into account, thus facilitating multi-label feature selection. Moreover, the proposed method has an excellent mechanism for utilizing inherent properties of multi-label learning. Specially, we provide a formulation to extend the proposed method with label-specific features. Empirical studies on twenty multi-label data sets reveal the effectiveness and efficiency of the proposed method. Our implementation of the proposed method is available online at: https: //jiazhang-ml. pub/GRRO-master. zip.

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