arXiv subjects

Kaixuan Chen

Publications and source records attributed to Kaixuan Chen.

At least 37 records · Page 2Linked to original sources

arXiv2025

From GNNs to Trees: Multi-Granular Interpretability for Graph Neural Networks

Interpretable Graph Neural Networks (GNNs) aim to reveal the underlying reasoning behind model predictions, attributing their decisions to specific subgraphs that are informative. However, existing subgraph-based interpretable methods suffer from an overemphasis on local structure, potentially overlooking long-range dependencies within the entire graphs. Although recent efforts that rely on graph coarsening have proven beneficial for global interpretability, they inevitably reduce the graphs to a fixed granularity. Such an inflexible way can only capture graph connectivity at a specific level, whereas real-world graph tasks often exhibit relationships at varying granularities (e.g., relevant interactions in proteins span from functional groups, to amino acids, and up to protein domains). In this paper, we introduce a novel Tree-like Interpretable Framework (TIF) for graph classification, where plain GNNs are transformed into hierarchical trees, with each level featuring coarsened graphs of different granularity as tree nodes. Specifically, TIF iteratively adopts a graph coarsening module to compress original graphs (i.e., root nodes of trees) into increasingly coarser ones (i.e., child nodes of trees), while preserving diversity among tree nodes within different branches through a dedicated graph perturbation module. Finally, we propose an adaptive routing module to identify the most informative root-to-leaf paths, providing not only the final prediction but also the multi-granular interpretability for the decision-making process. Extensive experiments on the graph classification benchmarks with both synthetic and real-world datasets demonstrate the superiority of TIF in interpretability, while also delivering a competitive prediction performance akin to the state-of-the-art counterparts.

cs.LG↗

arXiv2024

Powerformer: A Section-adaptive Transformer for Power Flow Adjustment

In this paper, we present a novel transformer architecture tailored for learning robust power system state representations, which strives to optimize power dispatch for the power flow adjustment across different transmission sections. Specifically, our proposed approach, named Powerformer, develops a dedicated section-adaptive attention mechanism, separating itself from the self-attention used in conventional transformers. This mechanism effectively integrates power system states with transmission section information, which facilitates the development of robust state representations. Furthermore, by considering the graph topology of power system and the electrical attributes of bus nodes, we introduce two customized strategies to further enhance the expressiveness: graph neural network propagation and multi-factor attention mechanism. Extensive evaluations are conducted on three power system scenarios, including the IEEE 118-bus system, a realistic 300-bus system in China, and a large-scale European system with 9241 buses, where Powerformer demonstrates its superior performance over several baseline methods.

cs.LG↗

arXiv2024

A2PO: Towards Effective Offline Reinforcement Learning from an Advantage-aware Perspective

Offline reinforcement learning endeavors to leverage offline datasets to craft effective agent policy without online interaction, which imposes proper conservative constraints with the support of behavior policies to tackle the out-of-distribution problem. However, existing works often suffer from the constraint conflict issue when offline datasets are collected from multiple behavior policies, i.e., different behavior policies may exhibit inconsistent actions with distinct returns across the state space. To remedy this issue, recent advantage-weighted methods prioritize samples with high advantage values for agent training while inevitably ignoring the diversity of behavior policy. In this paper, we introduce a novel Advantage-Aware Policy Optimization (A2PO) method to explicitly construct advantage-aware policy constraints for offline learning under mixed-quality datasets. Specifically, A2PO employs a conditional variational auto-encoder to disentangle the action distributions of intertwined behavior policies by modeling the advantage values of all training data as conditional variables. Then the agent can follow such disentangled action distribution constraints to optimize the advantage-aware policy towards high advantage values. Extensive experiments conducted on both the single-quality and mixed-quality datasets of the D4RL benchmark demonstrate that A2PO yields results superior to the counterparts. Our code is available at https://github.com/Plankson/A2PO

cs.LG↗

arXiv2024

Learning a Mini-batch Graph Transformer via Two-stage Interaction Augmentation

Mini-batch Graph Transformer (MGT), as an emerging graph learning model, has demonstrated significant advantages in semi-supervised node prediction tasks with improved computational efficiency and enhanced model robustness. However, existing methods for processing local information either rely on sampling or simple aggregation, which respectively result in the loss and squashing of critical neighbor information.Moreover, the limited number of nodes in each mini-batch restricts the model's capacity to capture the global characteristic of the graph. In this paper, we propose LGMformer, a novel MGT model that employs a two-stage augmented interaction strategy, transitioning from local to global perspectives, to address the aforementioned bottlenecks.The local interaction augmentation (LIA) presents a neighbor-target interaction Transformer (NTIformer) to acquire an insightful understanding of the co-interaction patterns between neighbors and the target node, resulting in a locally effective token list that serves as input for the MGT. In contrast, global interaction augmentation (GIA) adopts a cross-attention mechanism to incorporate entire graph prototypes into the target node epresentation, thereby compensating for the global graph information to ensure a more comprehensive perception. To this end, LGMformer achieves the enhancement of node representations under the MGT paradigm.Experimental results related to node classification on the ten benchmark datasets demonstrate the effectiveness of the proposed method. Our code is available at https://github.com/l-wd/LGMformer.

cs.LG↗

arXiv2024

Unveiling Global Interactive Patterns across Graphs: Towards Interpretable Graph Neural Networks

Graph Neural Networks (GNNs) have emerged as a prominent framework for graph mining, leading to significant advances across various domains. Stemmed from the node-wise representations of GNNs, existing explanation studies have embraced the subgraph-specific viewpoint that attributes the decision results to the salient features and local structures of nodes. However, graph-level tasks necessitate long-range dependencies and global interactions for advanced GNNs, deviating significantly from subgraph-specific explanations. To bridge this gap, this paper proposes a novel intrinsically interpretable scheme for graph classification, termed as Global Interactive Pattern (GIP) learning, which introduces learnable global interactive patterns to explicitly interpret decisions. GIP first tackles the complexity of interpretation by clustering numerous nodes using a constrained graph clustering module. Then, it matches the coarsened global interactive instance with a batch of self-interpretable graph prototypes, thereby facilitating a transparent graph-level reasoning process. Extensive experiments conducted on both synthetic and real-world benchmarks demonstrate that the proposed GIP yields significantly superior interpretability and competitive performance to~the state-of-the-art counterparts. Our code will be made publicly available.

cs.LG↗

arXiv2024

Spatiotemporal-Augmented Graph Neural Networks for Human Mobility Simulation

Human mobility patterns have shown significant applications in policy-decision scenarios and economic behavior researches. The human mobility simulation task aims to generate human mobility trajectories given a small set of trajectory data, which have aroused much concern due to the scarcity and sparsity of human mobility data. Existing methods mostly rely on the static relationships of locations, while largely neglect the dynamic spatiotemporal effects of locations. On the one hand, spatiotemporal correspondences of visit distributions reveal the spatial proximity and the functionality similarity of locations. On the other hand, the varying durations in different locations hinder the iterative generation process of the mobility trajectory. Therefore, we propose a novel framework to model the dynamic spatiotemporal effects of locations, namely SpatioTemporal-Augmented gRaph neural networks (STAR). The STAR framework designs various spatiotemporal graphs to capture the spatiotemporal correspondences and builds a novel dwell branch to simulate the varying durations in locations, which is finally optimized in an adversarial manner. The comprehensive experiments over four real datasets for the human mobility simulation have verified the superiority of STAR to state-of-the-art methods. Our code is available at https://github.com/Star607/STAR-TKDE.

cs.LG↗

arXiv2024

Ask-AC: An Initiative Advisor-in-the-Loop Actor-Critic Framework

Despite the promising results achieved, state-of-the-art interactive reinforcement learning schemes rely on passively receiving supervision signals from advisor experts, in the form of either continuous monitoring or pre-defined rules, which inevitably result in a cumbersome and expensive learning process. In this paper, we introduce a novel initiative advisor-in-the-loop actor-critic framework, termed as Ask-AC, that replaces the unilateral advisor-guidance mechanism with a bidirectional learner-initiative one, and thereby enables a customized and efficacious message exchange between learner and advisor. At the heart of Ask-AC are two complementary components, namely action requester and adaptive state selector, that can be readily incorporated into various discrete actor-critic architectures. The former component allows the agent to initiatively seek advisor intervention in the presence of uncertain states, while the latter identifies the unstable states potentially missed by the former especially when environment changes, and then learns to promote the ask action on such states. Experimental results on both stationary and non-stationary environments and across different actor-critic backbones demonstrate that the proposed framework significantly improves the learning efficiency of the agent, and achieves the performances on par with those obtained by continuous advisor monitoring.

cs.LG↗

arXiv2024

Transmission Interface Power Flow Adjustment: A Deep Reinforcement Learning Approach based on Multi-task Attribution Map

Transmission interface power flow adjustment is a critical measure to ensure the security and economy operation of power systems. However, conventional model-based adjustment schemes are limited by the increasing variations and uncertainties occur in power systems, where the adjustment problems of different transmission interfaces are often treated as several independent tasks, ignoring their coupling relationship and even leading to conflict decisions. In this paper, we introduce a novel data-driven deep reinforcement learning (DRL) approach, to handle multiple power flow adjustment tasks jointly instead of learning each task from scratch. At the heart of the proposed method is a multi-task attribution map (MAM), which enables the DRL agent to explicitly attribute each transmission interface task to different power system nodes with task-adaptive attention weights. Based on this MAM, the agent can further provide effective strategies to solve the multi-task adjustment problem with a near-optimal operation cost. Simulation results on the IEEE 118-bus system, a realistic 300-bus system in China, and a very large European system with 9241 buses demonstrate that the proposed method significantly improves the performance compared with several baseline methods, and exhibits high interpretability with the learnable MAM.

eess.SY↗

arXiv2024

Interaction Pattern Disentangling for Multi-Agent Reinforcement Learning

Deep cooperative multi-agent reinforcement learning has demonstrated its remarkable success over a wide spectrum of complex control tasks. However, recent advances in multi-agent learning mainly focus on value decomposition while leaving entity interactions still intertwined, which easily leads to over-fitting on noisy interactions between entities. In this work, we introduce a novel interactiOn Pattern disenTangling (OPT) method, to disentangle the entity interactions into interaction prototypes, each of which represents an underlying interaction pattern within a subgroup of the entities. OPT facilitates filtering the noisy interactions between irrelevant entities and thus significantly improves generalizability as well as interpretability. Specifically, OPT introduces a sparse disagreement mechanism to encourage sparsity and diversity among discovered interaction prototypes. Then the model selectively restructures these prototypes into a compact interaction pattern by an aggregator with learnable weights. To alleviate the training instability issue caused by partial observability, we propose to maximize the mutual information between the aggregation weights and the history behaviors of each agent. Experiments on single-task, multi-task and zero-shot benchmarks demonstrate that the proposed method yields results superior to the state-of-the-art counterparts. Our code is available at https://github.com/liushunyu/OPT.

cs.LG↗

arXiv2024

Scalable and Versatile Linear Computation with Minimalistic Photonic Matrix Processor

The advancement of artificial intelligence demands flexible multimodal data processing with high throughput and energy efficiency. Photonic integrated circuits (PIC) has demonstrated promising potentials in terms of low latency and low power consumption per operation for linear operations such as matrix-vector multiplication. However, the existing schemes face challenges in their scalability due to the use of photonic circuits that expand with the scale of the operants, despite efforts of exploiting the multiple optical parameter dimensions such as time, wavelength and spatial parallelism. They also lacked flexibility and efficiency in switching between different types of operations or tasks and adapting to multimodal data. In this article, we introduce an optical matrix processor (MP) with a minimalistic recursive structure for both multiplications and accumulations. The MP consists of an eletro-optic ring-modulator implemented as a thin-film lithium niobate PIC that allows flexible configurability and time-division multiplexed scheduling. The MP supports not only versatile linear operations including vector/matrix-vector multiplication and single/multi-kernel convolution but also ultrafast task switching and adaptability to data of different sizes, by simply adjusting the data baud rate relative to the ring delay without structural modifications. We demonstrate its capabilities in a optic-electronic convolutional neural network with a computing throughput up to 73.4 billion operations per second. The MP further supports high scalability through appropriate allocation of wavelength and space resources,extending computing parallelism to handle higher data volumes with higher energy efficiency. This novel scheme paves the way for a new class of photonic processorscapable of managing escalating data workloads with unprecedented flexibility, efficiency and scalability.

physics.optics↗

arXiv2023

Agent-Aware Training for Agent-Agnostic Action Advising in Deep Reinforcement Learning

Action advising endeavors to leverage supplementary guidance from expert teachers to alleviate the issue of sampling inefficiency in Deep Reinforcement Learning (DRL). Previous agent-specific action advising methods are hindered by imperfections in the agent itself, while agent-agnostic approaches exhibit limited adaptability to the learning agent. In this study, we propose a novel framework called Agent-Aware trAining yet Agent-Agnostic Action Advising (A7) to strike a balance between the two. The underlying concept of A7 revolves around utilizing the similarity of state features as an indicator for soliciting advice. However, unlike prior methodologies, the measurement of state feature similarity is performed by neither the error-prone learning agent nor the agent-agnostic advisor. Instead, we employ a proxy model to extract state features that are both discriminative (adaptive to the agent) and generally applicable (robust to agent noise). Furthermore, we utilize behavior cloning to train a model for reusing advice and introduce an intrinsic reward for the advised samples to incentivize the utilization of expert guidance. Experiments are conducted on the GridWorld, LunarLander, and six prominent scenarios from Atari games. The results demonstrate that A7 significantly accelerates the learning process and surpasses existing methods (both agent-specific and agent-agnostic) by a substantial margin. Our code will be made publicly available.

cs.AI↗

arXiv2023

Decentralized SGD and Average-direction SAM are Asymptotically Equivalent

Decentralized stochastic gradient descent (D-SGD) allows collaborative learning on massive devices simultaneously without the control of a central server. However, existing theories claim that decentralization invariably undermines generalization. In this paper, we challenge the conventional belief and present a completely new perspective for understanding decentralized learning. We prove that D-SGD implicitly minimizes the loss function of an average-direction Sharpness-aware minimization (SAM) algorithm under general non-convex non-$β$-smooth settings. This surprising asymptotic equivalence reveals an intrinsic regularization-optimization trade-off and three advantages of decentralization: (1) there exists a free uncertainty evaluation mechanism in D-SGD to improve posterior estimation; (2) D-SGD exhibits a gradient smoothing effect; and (3) the sharpness regularization effect of D-SGD does not decrease as total batch size increases, which justifies the potential generalization benefit of D-SGD over centralized SGD (C-SGD) in large-batch scenarios. The code is available at https://github.com/Raiden-Zhu/ICML-2023-DSGD-and-SAM.

cs.LG↗

arXiv2023

Navigating Out-of-Distribution Electricity Load Forecasting during COVID-19: Benchmarking energy load forecasting models without and with continual learning

In traditional deep learning algorithms, one of the key assumptions is that the data distribution remains constant during both training and deployment. However, this assumption becomes problematic when faced with Out-of-Distribution periods, such as the COVID-19 lockdowns, where the data distribution significantly deviates from what the model has seen during training. This paper employs a two-fold strategy: utilizing continual learning techniques to update models with new data and harnessing human mobility data collected from privacy-preserving pedestrian counters located outside buildings. In contrast to online learning, which suffers from 'catastrophic forgetting' as newly acquired knowledge often erases prior information, continual learning offers a holistic approach by preserving past insights while integrating new data. This research applies FSNet, a powerful continual learning algorithm, to real-world data from 13 building complexes in Melbourne, Australia, a city which had the second longest total lockdown duration globally during the pandemic. Results underscore the crucial role of continual learning in accurate energy forecasting, particularly during Out-of-Distribution periods. Secondary data such as mobility and temperature provided ancillary support to the primary forecasting model. More importantly, while traditional methods struggled to adapt during lockdowns, models featuring at least online learning demonstrated resilience, with lockdown periods posing fewer challenges once armed with adaptive learning techniques. This study contributes valuable methodologies and insights to the ongoing effort to improve energy load forecasting during future Out-of-Distribution periods.

cs.LG↗

arXiv2023

Continually learning out-of-distribution spatiotemporal data for robust energy forecasting

Forecasting building energy usage is essential for promoting sustainability and reducing waste, as it enables building managers to optimize energy consumption and reduce costs. This importance is magnified during anomalous periods, such as the COVID-19 pandemic, which have disrupted occupancy patterns and made accurate forecasting more challenging. Forecasting energy usage during anomalous periods is difficult due to changes in occupancy patterns and energy usage behavior. One of the primary reasons for this is the shift in distribution of occupancy patterns, with many people working or learning from home. This has created a need for new forecasting methods that can adapt to changing occupancy patterns. Online learning has emerged as a promising solution to this challenge, as it enables building managers to adapt to changes in occupancy patterns and adjust energy usage accordingly. With online learning, models can be updated incrementally with each new data point, allowing them to learn and adapt in real-time. Another solution is to use human mobility data as a proxy for occupancy, leveraging the prevalence of mobile devices to track movement patterns and infer occupancy levels. Human mobility data can be useful in this context as it provides a way to monitor occupancy patterns without relying on traditional sensors or manual data collection methods. We have conducted extensive experiments using data from six buildings to test the efficacy of these approaches. However, deploying these methods in the real world presents several challenges.

cs.LG↗

arXiv2023

Adversarial Erasing with Pruned Elements: Towards Better Graph Lottery Ticket

Graph Lottery Ticket (GLT), a combination of core subgraph and sparse subnetwork, has been proposed to mitigate the computational cost of deep Graph Neural Networks (GNNs) on large input graphs while preserving original performance. However, the winning GLTs in exisiting studies are obtained by applying iterative magnitude-based pruning (IMP) without re-evaluating and re-considering the pruned information, which disregards the dynamic changes in the significance of edges/weights during graph/model structure pruning, and thus limits the appeal of the winning tickets. In this paper, we formulate a conjecture, i.e., existing overlooked valuable information in the pruned graph connections and model parameters which can be re-grouped into GLT to enhance the final performance. Specifically, we propose an adversarial complementary erasing (ACE) framework to explore the valuable information from the pruned components, thereby developing a more powerful GLT, referred to as the ACE-GLT. The main idea is to mine valuable information from pruned edges/weights after each round of IMP, and employ the ACE technique to refine the GLT processing. Finally, experimental results demonstrate that our ACE-GLT outperforms existing methods for searching GLT in diverse tasks. Our code will be made publicly available.

cs.LG↗

arXiv2023

Schema Inference for Interpretable Image Classification

In this paper, we study a novel inference paradigm, termed as schema inference, that learns to deductively infer the explainable predictions by rebuilding the prior deep neural network (DNN) forwarding scheme, guided by the prevalent philosophical cognitive concept of schema. We strive to reformulate the conventional model inference pipeline into a graph matching policy that associates the extracted visual concepts of an image with the pre-computed scene impression, by analogy with human reasoning mechanism via impression matching. To this end, we devise an elaborated architecture, termed as SchemaNet, as a dedicated instantiation of the proposed schema inference concept, that models both the visual semantics of input instances and the learned abstract imaginations of target categories as topological relational graphs. Meanwhile, to capture and leverage the compositional contributions of visual semantics in a global view, we also introduce a universal Feat2Graph scheme in SchemaNet to establish the relational graphs that contain abundant interaction information. Both the theoretical analysis and the experimental results on several benchmarks demonstrate that the proposed schema inference achieves encouraging performance and meanwhile yields a clear picture of the deductive process leading to the predictions. Our code is available at https://github.com/zhfeing/SchemaNet-PyTorch.

cs.CV↗

arXiv2023

Greater Transferability and Accuracy of Norm-conserving Pseudopotentials using Nonlinear Core Corrections

We present an investigation into the transferability of pseudopotentials (PPs) with a nonlinear core correction (NLCC) using the Goedecker, Teter, and Hutter (GTH) protocol across a range of pure GGA, meta-GGA and hybrid functionals, and their impact on thermochemical and non-thermochemical properties. The GTH-NLCC PP for the PBE density functional demonstrates remarkable transferability to the PBE0 and $ω$B97X-V exchange-correlation functionals, and relative to no NLCC, improves agreement significantly for thermochemical benchmarks compared to all-electron calculations. On the other hand, the B97M-rV meta-GGA functional performs poorly with the PBE-derived GTH-NLCC PP, which is mitigated by reoptimizing the NLCC parameters for this specific functional. The findings reveal that atomization energies exhibit the greatest improvements from use of the NLCC, which thus provides an important correction needed for covalent interactions relevant to applications involving chemical reactivity. Finally we test the NLCC-GTH PPs when combined with medium-size TZV2P molecularly optimized (MOLOPT) basis sets which are typically utilized in condensed phase simulations, and show that they lead to consistently good results when compared to all-electron calculations for atomization energies, ionization potentials, barrier heights, and non-covalent interactions, but lead to somewhat larger errors for electron affinities.

physics.chem-ph↗

arXiv2023

Improving Expressivity of GNNs with Subgraph-specific Factor Embedded Normalization

Graph Neural Networks (GNNs) have emerged as a powerful category of learning architecture for handling graph-structured data. However, existing GNNs typically ignore crucial structural characteristics in node-induced subgraphs, which thus limits their expressiveness for various downstream tasks. In this paper, we strive to strengthen the representative capabilities of GNNs by devising a dedicated plug-and-play normalization scheme, termed as SUbgraph-sPEcific FactoR Embedded Normalization (SuperNorm), that explicitly considers the intra-connection information within each node-induced subgraph. To this end, we embed the subgraph-specific factor at the beginning and the end of the standard BatchNorm, as well as incorporate graph instance-specific statistics for improved distinguishable capabilities. In the meantime, we provide theoretical analysis to support that, with the elaborated SuperNorm, an arbitrary GNN is at least as powerful as the 1-WL test in distinguishing non-isomorphism graphs. Furthermore, the proposed SuperNorm scheme is also demonstrated to alleviate the over-smoothing phenomenon. Experimental results related to predictions of graph, node, and link properties on the eight popular datasets demonstrate the effectiveness of the proposed method. The code is available at https://github.com/chenchkx/SuperNorm.

cs.LG↗