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Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...
Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...
New materials for electrochemical energy storage and conversion are the key to the electrification and sustainable development of our modern societies. Molecular modelling based on the principles of quantum mechanics and statistical mechanics as well as em ...
Developments in computational omics technologies have provided new means to access the hidden diversity of natural products, unearthing new potential for drug discovery. In parallel, artificial intelligence approaches such as machine learning have led to e ...
In the last decade, deep neural networks have achieved tremendous success in many fields of machine learning.However, they are shown vulnerable against adversarial attacks: well-designed, yet imperceptible, perturbations can make the state-of-the-art deep ...
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Cryo-electron tomography (Cryo-ET) has been regarded as a revolution in structural biology and can reveal molecular sociology. Its unprecedented quality enables it to visualize cellular organelles and macromolecular complexes at nanometer resolution with n ...
This thesis is situated at the crossroads between machine learning and control engineering. Our contributions are both theoretical, through proposing a new uncertainty quantification methodology in a kernelized context; and experimental, through investigat ...
The monumental progress in the development of machine learning models has led to a plethora of applications with transformative effects in engineering and science. This has also turned the attention of the research community towards the pursuit of construc ...
Despite the large body of academic work on machine learning security, little is known about the occurrence of attacks on machine learning systems in the wild. In this paper, we report on a quantitative study with 139 industrial practitioners. We analyze at ...
Algorithms are everywhere.The recipe for the frangipane cake is an algorithm.If all the listed ingredients are available and the cook is sufficiently deft, after a finite number of small, well-defined steps a delicious dessert will exit the oven.Now, what ...
