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Jiwoong Park

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5 papers

2 author rows

ICML Conference 2025 Conference Paper

Propagate and Inject: Revisiting Propagation-Based Feature Imputation for Graphs with Partially Observed Features

Daeho Um
Sunoh Kim
Jiwoong Park
Jongin Lim 0002
Seong-Jin Ahn 0002
Seulki Park

In this paper, we address learning tasks on graphs with missing features, enhancing the applicability of graph neural networks to real-world graph-structured data. We identify a critical limitation of existing imputation methods based on feature propagation: they produce channels with nearly identical values within each channel, and these low-variance channels contribute very little to performance in graph learning tasks. To overcome this issue, we introduce synthetic features that target the root cause of low-variance channel production, thereby increasing variance in these channels. By preventing propagation-based imputation methods from generating meaningless feature values shared across all nodes, our synthetic feature propagation scheme mitigates significant performance degradation, even under extreme missing rates. Extensive experiments demonstrate the effectiveness of our approach across various graph learning tasks with missing features, ranging from low to extremely high missing rates. Additionally, we provide both empirical evidence and theoretical proof to validate the low-variance problem. The source code is available at https: //github. com/daehoum1/fisf.

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ICLR Conference 2025 Conference Paper

Relation-Aware Diffusion for Heterogeneous Graphs with Partially Observed Features

Daeho Um
Yoonji Lee
Jiwoong Park
Seulki Park
Yuneil Yeo
Seong-Jin Ahn 0002

Diffusion-based imputation methods, which impute missing features through the iterative propagation of observed features, have shown impressive performance in homogeneous graphs. However, these methods are not directly applicable to heterogeneous graphs, which have multiple types of nodes and edges, due to two key issues: (1) the presence of nodes with undefined features hinders diffusion-based imputation; (2) treating various edge types equally during diffusion does not fully utilize information contained in heterogeneous graphs. To address these challenges, this paper presents a novel imputation scheme that enables diffusion-based imputation in heterogeneous graphs. Our key idea involves (1) assigning a {\it virtual feature} to an undefined node feature and (2) determining the importance of each edge type during diffusion according to a new criterion. Through experiments, we demonstrate that our virtual feature scheme effectively serves as a bridge between existing diffusion-based methods and heterogeneous graphs, maintaining the advantages of these methods. Furthermore, we confirm that adjusting the importance of each edge type leads to significant performance gains on heterogeneous graphs. Extensive experimental results demonstrate the superiority of our scheme in both semi-supervised node classification and link prediction tasks on heterogeneous graphs with missing rates ranging from low to exceedingly high. The source code is available at https://github.com/daehoum1/hetgfd.

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NeurIPS Conference 2024 Conference Paper

Equivariant Blurring Diffusion for Hierarchical Molecular Conformer Generation

Jiwoong Park
Yang Shen

How can diffusion models process 3D geometries in a coarse-to-fine manner, akin to our multiscale view of the world? In this paper, we address the question by focusing on a fundamental biochemical problem of generating 3D molecular conformers conditioned on molecular graphs in a multiscale manner. Our approach consists of two hierarchical stages: i) generation of coarse-grained fragment-level 3D structure from the molecular graph, and ii) generation of fine atomic details from the coarse-grained approximated structure while allowing the latter to be adjusted simultaneously. For the challenging second stage, which demands preserving coarse-grained information while ensuring SE(3) equivariance, we introduce a novel generative model termed Equivariant Blurring Diffusion (EBD), which defines a forward process that moves towards the fragment-level coarse-grained structure by blurring the fine atomic details of conformers, and a reverse process that performs the opposite operation using equivariant networks. We demonstrate the effectiveness of EBD by geometric and chemical comparison to state-of-the-art denoising diffusion models on a benchmark of drug-like molecules. Ablation studies draw insights on the design of EBD by thoroughly analyzing its architecture, which includes the design of the loss function and the data corruption process. Codes are released at https: //github. com/Shen-Lab/EBD.

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ICLR Conference 2024 Conference Paper

Latent 3D Graph Diffusion

Yuning You
Ruida Zhou
Jiwoong Park
Haotian Xu 0004
Chao Tian 0002
Zhangyang Wang
Yang Shen 0001

Generating 3D graphs of symmetry-group equivariance is of intriguing potential in broad applications from machine vision to molecular discovery. Emerging approaches adopt diffusion generative models (DGMs) with proper re-engineering to capture 3D graph distributions. In this paper, we raise an orthogonal and fundamental question of in what (latent) space we should diffuse 3D graphs. ❶ We motivate the study with theoretical analysis showing that the performance bound of 3D graph diffusion can be improved in a latent space versus the original space, provided that the latent space is of (i) low dimensionality yet (ii) high quality (i.e., low reconstruction error) and DGMs have (iii) symmetry preservation as an inductive bias. ❷ Guided by the theoretical guidelines, we propose to perform 3D graph diffusion in a low-dimensional latent space, which is learned through cascaded 2D–3D graph autoencoders for low-error reconstruction and symmetry-group invariance. The overall pipeline is dubbed latent 3D graph diffusion. ❸ Motivated by applications in molecular discovery, we further extend latent 3D graph diffusion to conditional generation given SE(3)-invariant attributes or equivariant 3D objects. ❹ We also demonstrate empirically that out-of-distribution conditional generation can be further improved by regularizing the latent space via graph self-supervised learning. We validate through comprehensive experiments that our method generates 3D molecules of higher validity / drug-likeliness and comparable or better conformations / energetics, while being an order of magnitude faster in training. Codes are released at https://github.com/Shen-Lab/LDM-3DG.

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ICLR Conference 2023 Conference Paper

Confidence-Based Feature Imputation for Graphs with Partially Known Features

Daeho Um
Jiwoong Park
Seulki Park
Jin Young Choi 0002

This paper investigates a missing feature imputation problem for graph learning tasks. Several methods have previously addressed learning tasks on graphs with missing features. However, in cases of high rates of missing features, they were unable to avoid significant performance degradation. To overcome this limitation, we introduce a novel concept of channel-wise confidence in a node feature, which is assigned to each imputed channel feature of a node for reflecting the certainty of the imputation. We then design pseudo-confidence using the channel-wise shortest path distance between a missing-feature node and its nearest known-feature node to replace unavailable true confidence in an actual learning process. Based on the pseudo-confidence, we propose a novel feature imputation scheme that performs channel-wise inter-node diffusion and node-wise inter-channel propagation. The scheme can endure even at an exceedingly high missing rate (e.g., 99.5\%) and it achieves state-of-the-art accuracy for both semi-supervised node classification and link prediction on various datasets containing a high rate of missing features. Codes are available at https://github.com/daehoum1/pcfi.

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