126 citations · 134 across the 15 of their papers we have counts for
3 papers · 1 filter
On the Interplay of Subset Selection and Informed Graph Neural Networks
Niklas Breustedt, Paolo Climaco, Jochen Garcke +5
Machine learning techniques paired with the availability of massive datasets dramatically enhance our ability to explore the chemical compound space by providing fast and accurate…
Interatomic-Potential-Free, Data-Driven Molecular Dynamics
J. Bulin, J. Hamaekers, M. P. Ariza +1
We present a Data-Driven (DD) paradigm that enables molecular dynamics calculations to be performed directly from sampled force-field data such as obtained, e.g., from ab initio ca…
The octet rule in chemical space: Generating virtual molecules
Rafel Israels, Astrid Maaß, Jan Hamaekers
We present a generator of virtual molecules that selects valid chemistry on the basis of the octet rule. Also, we introduce a mesomer group key that allows a fast detection of dupl…