Jiaxin Xu

Gang Liu, Tong Zhao, Jiaxin Xu et al.

Rationale is defined as a subset of input features that best explains or supports the prediction by machine learning models. Rationale identification has improved the generalizability and interpretability of neural networks on vision and language data. In graph applications such as molecule and polymer property prediction, identifying representative subgraph structures named as graph rationales plays an essential role in the performance of graph neural networks. Existing graph pooling and/or distribution intervention methods suffer from lack of examples to learn to identify optimal graph rationales. In this work, we introduce a new augmentation operation called environment replacement that automatically creates virtual data examples to improve rationale identification. We propose an efficient framework that performs rationale-environment separation and representation learning on the real and augmented examples in latent spaces to avoid the high complexity of explicit graph decoding and encoding. Comparing against recent techniques, experiments on seven molecular and four polymer real datasets demonstrate the effectiveness and efficiency of the proposed augmentation-based graph rationalization framework.

Gang Liu, Eric Inae, Tong Zhao et al.

Graph property prediction tasks are important and numerous. While each task offers a small size of labeled examples, unlabeled graphs have been collected from various sources and at a large scale. A conventional approach is training a model with the unlabeled graphs on self-supervised tasks and then fine-tuning the model on the prediction tasks. However, the self-supervised task knowledge could not be aligned or sometimes conflicted with what the predictions needed. In this paper, we propose to extract the knowledge underlying the large set of unlabeled graphs as a specific set of useful data points to augment each property prediction model. We use a diffusion model to fully utilize the unlabeled graphs and design two new objectives to guide the model's denoising process with each task's labeled data to generate task-specific graph examples and their labels. Experiments demonstrate that our data-centric approach performs significantly better than fifteen existing various methods on fifteen tasks. The performance improvement brought by unlabeled data is visible as the generated labeled examples unlike the self-supervised learning.

Jinda Xu, Yuhao Song, Daming Wang et al.

In an era overwhelmed by vast amounts of data, the effective curation of web-crawl datasets is essential for optimizing model performance. This paper tackles the challenges associated with the unstructured and heterogeneous nature of such datasets. Traditional heuristic curation methods often inadequately capture complex features, resulting in biases and the exclusion of relevant data. We introduce an advanced, learning-driven approach, Ensemble Curation Of DAta ThroUgh Multimodal Operators (EcoDatum), incorporating a novel quality-guided deduplication method to ensure balanced feature distributions. EcoDatum strategically integrates various unimodal and multimodal data curation operators within a weak supervision ensemble framework, utilizing automated optimization to score each data point effectively. EcoDatum, which significantly improves the data curation quality and efficiency, outperforms existing state-of-the-art (SOTA) techniques, ranked 1st on the DataComp leaderboard, with an average performance score of 0.182 across 38 diverse evaluation datasets. This represents a 28% improvement over the DataComp baseline method, demonstrating its effectiveness in improving dataset curation and model training efficiency.