24 citations · 51 across the 6 of their papers we have counts for
6 papers
Analyzing Atomic Interactions in Molecules as Learned by Neural Networks
Malte Esders, Thomas Schnake, Jonas Lederer +4
While machine learning (ML) models have been able to achieve unprecedented accuracies across various prediction tasks in quantum chemistry, it is now apparent that accuracy on a te…
A Journey with THeSeuSS: Automated Python Tool for Modeling IR and Raman Vibrational Spectra of Molecules and Solids
Ariadni Boziki, Frédéric Ngono Mebenga, Philippe Fernandes +1
Vibrational spectroscopy is an indispensable analytical tool that provides structural fingerprints for molecules, solids, and interfaces thereof. This study introduces THeSeuSS (TH…
-Machine Learning to Elevate DFT-based Potentials and a Force Field to the CCSD(T) Level Illustrated for Ethanol
Apurba Nandi, Priyanka Pandey, Paul L. Houston +5
Progress in machine learning has facilitated the development of potentials that offer both the accuracy of first-principles techniques and vast increases in the speed of evaluation…
Gaussian Entanglement Measure: Applications to Multipartite Entanglement of Graph States and Bosonic Field Theory
Matteo Gori, Matthieu Sarkis, Alexandre Tkatchenko
Computationally feasible multipartite entanglement measures are needed to advance our understanding of complex quantum systems. An entanglement measure based on the Fubini-Study me…
Enabling Inverse Design in Chemical Compound Space: Mapping Quantum Properties to Structures for Small Organic Molecules
Alessio Fallani, Leonardo Medrano Sandonas, Alexandre Tkatchenko
Computer-driven molecular design combines the principles of chemistry, physics, and artificial intelligence to identify novel chemical compounds and materials with desired properti…
Human Wellbeing and Machine Learning
Ekaterina Oparina, Caspar Kaiser, Niccolò Gentile +4
There is a vast literature on the determinants of subjective wellbeing. International organisations and statistical offices are now collecting such survey data at scale. However, s…