74 citations · 99 across the 2 of their papers we have counts for
4 papers
SE(3)-equivariant prediction of molecular wavefunctions and electronic densities
Oliver T. Unke, Mihail Bogojeski, Michael Gastegger +3
Machine learning has enabled the prediction of quantum chemical properties with high accuracy and efficiency, allowing to bypass computationally costly ab initio calculations. Inst…
Machine learning of solvent effects on molecular spectra and reactions
Michael Gastegger, Kristof T. Schütt, Klaus-Robert Müller
Fast and accurate simulation of complex chemical systems in environments such as solutions is a long standing challenge in theoretical chemistry. In recent years, machine learning…
Towards CRISP-ML(Q): A Machine Learning Process Model with Quality Assurance Methodology
Stefan Studer, Thanh Binh Bui, Christian Drescher +4
Machine learning is an established and frequently used technique in industry and academia but a standard process model to improve success and efficiency of machine learning applica…
Explaining and Interpreting LSTMs
Leila Arras, Jose A. Arjona-Medina, Michael Widrich +5
While neural networks have acted as a strong unifying force in the design of modern AI systems, the neural network architectures themselves remain highly heterogeneous due to the v…