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Register a new userWhich Hyperparameters to Optimise? An Investigation of Evolutionary Hyperparameter Optimisation in Graph Neural Network For Molecular Property Prediction
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Added by
Yingfang Yuan
Publication date
2021
fields
Informatics Engineering
and research's language is
English
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Recently, the study of graph neural network (GNN) has attracted much attention and achieved promising performance in molecular property prediction. Most GNNs for molecular property prediction are proposed based on the idea of learning the representations for the nodes by aggregating the information of their neighbor nodes (e.g. atoms). Then, the representations can be passed to subsequent layers to deal with individual downstream tasks. Therefore, the architectures of GNNs can be considered as being composed of two core parts: graph-related layers and task-specific layers. Facing real-world molecular problems, the hyperparameter optimization for those layers are vital. Hyperparameter optimization (HPO) becomes expensive in this situation because evaluating candidate solutions requires massive computational resources to train and validate models. Furthermore, a larger search space often makes the HPO problems more challenging. In this research, we focus on the impact of selecting two types of GNN hyperparameters, those belonging to graph-related layers and those of task-specific layers, on the performance of GNN for molecular property prediction. In our experiments. we employed a state-of-the-art evolutionary algorithm (i.e., CMA-ES) for HPO. The results reveal that optimizing the two types of hyperparameters separately can gain the improvements on GNNs performance, but optimising both types of hyperparameters simultaneously will lead to predominant improvements. Meanwhile, our study also further confirms the importance of HPO for GNNs in molecular property prediction problems.
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Graph neural networks (GNNs) have been proposed for a wide range of graph-related learning tasks. In particular, in recent years, an increasing number of GNN systems were applied to predict molecular properties. However, a direct impediment is to select appropriate hyperparameters to achieve satisfactory performance with lower computational cost. Meanwhile, many molecular datasets are far smaller than many other datasets in typical deep learning applications. Most hyperparameter optimization (HPO) methods have not been explored in terms of their efficiencies on such small datasets in the molecular domain. In this paper, we conducted a theoretical analysis of common and specific features for two state-of-the-art and popular algorithms for HPO: TPE and CMA-ES, and we compared them with random search (RS), which is used as a baseline. Experimental studies are carried out on several benchmarks in MoleculeNet, from different perspectives to investigate the impact of RS, TPE, and CMA-ES on HPO of GNNs for molecular property prediction. In our experiments, we concluded that RS, TPE, and CMA-ES have their individual advantages in tackling different specific molecular problems. Finally, we believe our work will motivate further research on GNN as applied to molecular machine learning problems in chemistry and materials sciences.
Molecule property prediction is a fundamental problem for computer-aided drug discovery and materials science. Quantum-chemical simulations such as density functional theory (DFT) have been widely used for calculating the molecule properties, however, because of the heavy computational cost, it is difficult to search a huge number of potential chemical compounds. Machine learning methods for molecular modeling are attractive alternatives, however, the development of expressive, accurate, and scalable graph neural networks for learning molecular representations is still challenging. In this work, we propose a simple and powerful graph neural networks for molecular property prediction. We model a molecular as a directed complete graph in which each atom has a spatial position, and introduce a recursive neural network with simple gating function. We also feed input embeddings for every layers as skip connections to accelerate the training. Experimental results show that our model achieves the state-of-the-art performance on the standard benchmark dataset for molecular property prediction.
Hyperparameter optimisation is a crucial process in searching the optimal machine learning model. The efficiency of finding the optimal hyperparameter settings has been a big concern in recent researches since the optimisation process could be time-consuming, especially when the objective functions are highly expensive to evaluate. In this paper, we introduce an intelligent evolutionary optimisation algorithm which applies machine learning technique to the traditional evolutionary algorithm to accelerate the overall optimisation process of tuning machine learning models in classification problems. We demonstrate our Intelligent Evolutionary Optimisation (IEO)in a series of controlled experiments, comparing with traditional evolutionary optimisation in hyperparameter tuning. The empirical study shows that our approach accelerates the optimisation speed by 30.40% on average and up to 77.06% in the best scenarios.
The recent success of graph neural networks has significantly boosted molecular property prediction, advancing activities such as drug discovery. The existing deep neural network methods usually require large training dataset for each property, impairing their performances in cases (especially for new molecular properties) with a limited amount of experimental data, which are common in real situations. To this end, we propose Meta-MGNN, a novel model for few-shot molecular property prediction. Meta-MGNN applies molecular graph neural network to learn molecular representation and builds a meta-learning framework for model optimization. To exploit unlabeled molecular information and address task heterogeneity of different molecular properties, Meta-MGNN further incorporates molecular structure, attribute based self-supervised modules and self-attentive task weights into the former framework, strengthening the whole learning model. Extensive experiments on two public multi-property datasets demonstrate that Meta-MGNN outperforms a variety of state-of-the-art methods.
In recent years, graph neural networks (GNNs) have gained increasing attention, as they possess the excellent capability of processing graph-related problems. In practice, hyperparameter optimisation (HPO) is critical for GNNs to achieve satisfactory results, but this process is costly because the evaluations of different hyperparameter settings require excessively training many GNNs. Many approaches have been proposed for HPO, which aims to identify promising hyperparameters efficiently. In particular, the genetic algorithm (GA) for HPO has been explored, which treats GNNs as a black-box model, of which only the outputs can be observed given a set of hyperparameters. However, because GNN models are sophisticated and the evaluations of hyperparameters on GNNs are expensive, GA requires advanced techniques to balance the exploration and exploitation of the search and make the optimisation more effective given limited computational resources. Therefore, we proposed a tree-structured mutation strategy for GA to alleviate this issue. Meanwhile, we reviewed the recent HPO works, which gives room for the idea of tree-structure to develop, and we hope our approach can further improve these HPO methods in the future.
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