Open-Source Machine Learning in Computational Chemistry.

The field of computational chemistry has seen a significant increase in the integration of machine learning concepts and algorithms. In this Perspective, we surveyed 179 open-source software projects, with corresponding peer-reviewed papers published within the last 5 years, to better understand the topics within the field being investigated by machine learning approaches. For each project, we provide a short description, the link to the code, the accompanying license type, and whether the training data and resulting models are made publicly available.

Efficient Quality Diversity Optimization of 3D Buildings through 2D Pre-Optimization.

Quality diversity algorithms can be used to efficiently create a diverse set of solutions to inform engineers' intuition. But quality diversity is not efficient in very expensive problems, needing hundreds of thousands of evaluations. Even with the assistance of surrogate models, quality diversity needs hundreds or even thousands of evaluations, which can make its use infeasible.

Determining Lennard-Jones Parameters Using Multiscale Target Data through Presampling-Enhanced, Surrogate-Assisted Global Optimization.

Force field-based models are a Newtonian mechanics approximation of reality and are inherently noisy. Coupling models from different molecular scale domains (including single, gas-phase molecules up to multimolecule, condensed phase ensembles) is difficult, which is also the case for finding solutions that transfer well between the scales. In this contribution, we introduce a surrogate-assisted algorithm to optimize Lennard-Jones parameters for target data from different scale domains to overcome the difficulties named above.

Artificial Intelligence in Elite Sports-A Narrative Review of Success Stories and Challenges.

This paper explores the role of artificial intelligence (AI) in elite sports. We approach the topic from two perspectives. Firstly, we provide a literature based overview of AI success stories in areas other than sports.