Toxicological information as needed for risk assessments of chemical compounds is often sparse. Unfortunately, gathering new toxicological information experimentally often involves animal testing.... Show moreToxicological information as needed for risk assessments of chemical compounds is often sparse. Unfortunately, gathering new toxicological information experimentally often involves animal testing. Simulated alternatives, e.g., quantitative structure – activity relationship (QSAR) models, are preferred to infer the toxicity of new compounds. Aquatic toxicity data collections consist of many related tasks, each predicting the toxicity of new compounds on a given species. Since many of these tasks are inherently low-resource, i.e., involve few associated compounds, this is challenging. Meta-learning is a subfield of artificial intelligence that can lead to more accurate models by enabling the utilization of information across tasks. In our work, we benchmark various state-of-the-art meta-learning techniques for building QSAR models, focusing on knowledge sharing between species. Specifically, we employ and compare transformational machine learning, model-agnostic meta-learning, fine-tuning, and multi-task models. Our experiments show that established knowledge-sharing techniques outperform single-task approaches. We recommend the use of multi task random forest models for aquatic toxicity modeling, which matched or exceeded the performance of other approaches and robustly produced good results in the low-resource settings we studied. This model functions on a species level, predicting toxicity for multiple species across various phyla, with flexible exposure duration and on a large chemical applicability domain. Show less
König, H.M.T.; Bosman, A.W.; Hoos, H.H.; Rijn, J.N. van 2023
As restricted quantum computers are slowly becoming a reality, the search for meaningful first applications intensifies. In this domain, one of the more investigated approaches is the use of a... Show moreAs restricted quantum computers are slowly becoming a reality, the search for meaningful first applications intensifies. In this domain, one of the more investigated approaches is the use of a special type of quantum circuit – a so-called quantum neural network – to serve as a basis for a machine learning model. Roughly speaking, as the name suggests, a quantum neural network can play a similar role to a neural network. However, specifically for applications in machine learning contexts, very little is known about suitable circuit architectures, or model hyperparameters one should use to achieve good learning performance. In this work, we apply the functional ANOVA framework to quantum neural networks to analyze which of the hyperparameters were most influential for their predictive performance. We analyze one of the most typically used quantum neural network architectures. We then apply this to 7 open-source datasets from the OpenML-CC18 classification benchmark whose number of features is small enough to fit on quantum hardware with less than 20 qubits. Three main levels of importance were detected from the ranking of hyperparameters obtained with functional ANOVA. Our experiment both confirmed expected patterns and revealed new insights. For instance, setting well the learning rate is deemed the most critical hyperparameter in terms of marginal contribution on all datasets, whereas the particular choice of entangling gates used is considered the least important except on one dataset. This work introduces new methodologies to study quantum machine learning models and provides new insights toward quantum model selection. Show less
