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Pengju Wang

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3 papers

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NeurIPS Conference 2025 Conference Paper

MOF-BFN: Metal-Organic Frameworks Structure Prediction via Bayesian Flow Networks

Rui Jiao
Hanlin Wu
Wenbing Huang
Yuxuan Song
Yawen Ouyang
Yu Rong
Tingyang Xu
Pengju Wang

Metal-Organic Frameworks (MOFs) have attracted considerable attention due to their unique properties including high surface area and tunable porosity, and promising applications in catalysis, gas storage, and drug delivery. Structure prediction for MOFs is a challenging task, as these frameworks are intrinsically periodic and hierarchically organized, where the entire structure is assembled from building blocks like metal nodes and organic linkers. To address this, we introduce MOF-BFN, a novel generative model for MOF structure prediction based on Bayesian Flow Networks (BFNs). Given the local geometry of building blocks, MOF-BFN jointly predicts the lattice parameters, as well as the positions and orientations of all building blocks within the unit cell. In particular, the positions are modelled in the fractional coordinate system to naturally incorporate the periodicity. Meanwhile, the orientations are modeled as unit quaternions sampled from learned Bingham distributions via the proposed Bingham BFN, enabling effective orientation generation on the 4D unit hypersphere. Experimental results demonstrate that MOF-BFN achieves state-of-the-art performance across multiple tasks, including structure prediction, geometric property evaluation, and de novo generation, offering a promising tool for designing complex MOF materials.

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AAAI Conference 2024 Conference Paper

M3D: Dataset Condensation by Minimizing Maximum Mean Discrepancy

Hansong Zhang
Shikun Li
Pengju Wang
Dan Zeng
Shiming Ge

Training state-of-the-art (SOTA) deep models often requires extensive data, resulting in substantial training and storage costs. To address these challenges, dataset condensation has been developed to learn a small synthetic set that preserves essential information from the original large-scale dataset. Nowadays, optimization-oriented methods have been the primary method in the field of dataset condensation for achieving SOTA results. However, the bi-level optimization process hinders the practical application of such methods to realistic and larger datasets. To enhance condensation efficiency, previous works proposed Distribution-Matching (DM) as an alternative, which significantly reduces the condensation cost. Nonetheless, current DM-based methods still yield less comparable results to SOTA optimization-oriented methods. In this paper, we argue that existing DM-based methods overlook the higher-order alignment of the distributions, which may lead to sub-optimal matching results. Inspired by this, we present a novel DM-based method named M3D for dataset condensation by Minimizing the Maximum Mean Discrepancy between feature representations of the synthetic and real images. By embedding their distributions in a reproducing kernel Hilbert space, we align all orders of moments of the distributions of real and synthetic images, resulting in a more generalized condensed set. Notably, our method even surpasses the SOTA optimization-oriented method IDC on the high-resolution ImageNet dataset. Extensive analysis is conducted to verify the effectiveness of the proposed method. Source codes are available at https://github.com/Hansong-Zhang/M3D.

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IJCAI Conference 2023 Conference Paper

Model Conversion via Differentially Private Data-Free Distillation

Bochao Liu
Pengju Wang
Shikun Li
Dan Zeng
Shiming Ge

While massive valuable deep models trained on large-scale data have been released to facilitate the artificial intelligence community, they may encounter attacks in deployment which leads to privacy leakage of training data. In this work, we propose a learning approach termed differentially private data-free distillation (DPDFD) for model conversion that can convert a pretrained model (teacher) into its privacy-preserving counterpart (student) via an intermediate generator without access to training data. The learning collaborates three parties in a unified way. First, massive synthetic data are generated with the generator. Then, they are fed into the teacher and student to compute differentially private gradients by normalizing the gradients and adding noise before performing descent. Finally, the student is updated with these differentially private gradients and the generator is updated by taking the student as a fixed discriminator in an alternate manner. In addition to a privacy-preserving student, the generator can generate synthetic data in a differentially private way for other down-stream tasks. We theoretically prove that our approach can guarantee differential privacy and well convergence. Extensive experiments that significantly outperform other differentially private generative approaches demonstrate the effectiveness of our approach.

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