作者
Doyeong Hwang, Soojung Yang, Yongchan Kwon, Kyung Hoon Lee, Grace Lee, Hanseok Jo, Seyeol Yoon, Seongok Ryu
发表日期
2020/11/9
期刊
Journal of Chemical Information and Modeling
卷号
60
期号
12
页码范围
5936-5945
出版商
American Chemical Society
简介
This work considers strategies to develop accurate and reliable graph neural networks (GNNs) for molecular property predictions. Prediction performance of GNNs is highly sensitive to the change in various parameters due to the inherent challenges in molecular machine learning, such as a deficient amount of data samples and bias in data distribution. Comparative studies with well-designed experiments are thus important to clearly understand which GNNs are powerful for molecular supervised learning. Our work presents a number of ablation studies along with a guideline to train and utilize GNNs for both molecular regression and classification tasks. First, we validate that using both atomic and bond meta-information improves the prediction performance in the regression task. Second, we find that the graph isomorphism hypothesis proposed by [Xu, K.; et al How powerful are graph neural networks? 2018, arXiv …
引用总数
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D Hwang, S Yang, Y Kwon, KH Lee, G Lee, H Jo… - Journal of Chemical Information and Modeling, 2020