Spiers Memorial Lecture: How to do impactful research in artificial intelligence for chemistry and materials science.

Machine learning has been pervasively touching many fields of science. Chemistry and materials science are no exception. While machine learning has been making a great impact, it is still not reaching its full potential or maturity.

In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back.

Computational chemistry is an indispensable tool for understanding molecules and predicting chemical properties. However, traditional computational methods face significant challenges due to the difficulty of solving the Schrödinger equations and the increasing computational cost with the size of the molecular system. In response, there has been a surge of interest in leveraging artificial intelligence (AI) and machine learning (ML) techniques to in silico experiments.

Gradient based hyperparameter optimization in Echo State Networks.

Like most machine learning algorithms, Echo State Networks possess several hyperparameters that have to be carefully tuned for achieving best performance. For minimizing the error on a specific task, we present a gradient based optimization algorithm, for the input scaling, the spectral radius, the leaking rate, and the regularization parameter.