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Yawen Ouyang

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3 papers

2 author rows

ICLR Conference 2025 Conference Paper

A Periodic Bayesian Flow for Material Generation

Hanlin Wu
Yuxuan Song
Jingjing Gong
Ziyao Cao
Yawen Ouyang
Jianbing Zhang
Hao Zhou 0012
Wei-Ying Ma

Generative modeling of crystal data distribution is an important yet challenging task due to the unique periodic physical symmetry of crystals. Diffusion-based methods have shown early promise in modeling crystal distribution. More recently, Bayesian Flow Networks were introduced to aggregate noisy latent variables, resulting in a variance-reduced parameter space that has been shown to be advantageous for modeling Euclidean data distributions with structural constraints (Song, et al.,2023). Inspired by this, we seek to unlock its potential for modeling variables located in non-Euclidean manifolds e.g. those within crystal structures, by overcoming challenging theoretical issues. We introduce CrysBFN, a novel crystal generation method by proposing a periodic Bayesian flow, which essentially differs from the original Gaussian-based BFN by exhibiting non-monotonic entropy dynamics. To successfully realize the concept of periodic Bayesian flow, CrysBFN integrates a new entropy conditioning mechanism and empirically demonstrates its significance compared to time-conditioning. Extensive experiments over both crystal ab initio generation and crystal structure prediction tasks demonstrate the superiority of CrysBFN, which consistently achieves new state-of-the-art on all benchmarks. Surprisingly, we found that CrysBFN enjoys a significant improvement in sampling efficiency, e.g., 200x speedup (10 v.s. 2000 steps network forwards) compared with previous Diffusion-based methods on MP-20 dataset.

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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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IJCAI Conference 2021 Conference Paper

MEDA: Meta-Learning with Data Augmentation for Few-Shot Text Classification

Pengfei Sun
Yawen Ouyang
Wenming Zhang
Xin-yu Dai

Meta-learning has recently emerged as a promising technique to address the challenge of few-shot learning. However, standard meta-learning methods mainly focus on visual tasks, which makes it hard for them to deal with diverse text data directly. In this paper, we introduce a novel framework for few-shot text classification, which is named as MEta-learning with Data Augmentation (MEDA). MEDA is composed of two modules, a ball generator and a meta-learner, which are learned jointly. The ball generator is to increase the number of shots per class by generating more samples, so that meta-learner can be trained with both original and augmented samples. It is worth noting that ball generator is agnostic to the choice of the meta-learning methods. Experiment results show that on both datasets, MEDA outperforms existing state-of-the-art methods and significantly improves the performance of meta-learning on few-shot text classification.

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