1 citations · 1 across the 3 of their papers we have counts for
3 papers
cs.LG2023
LLamol: A Dynamic Multi-Conditional Generative Transformer for De Novo Molecular Design
Niklas Dobberstein, Astrid Maass, Jan Hamaekers
Generative models have demonstrated substantial promise in Natural Language Processing (NLP) and have found application in designing molecules, as seen in General Pretrained Transf…
cond-mat.stat-mech2021
Similarity of particle systems using an invariant root mean square deviation measure
Johannes Bulin, Jan Hamaekers
Determining whether two particle systems are similar is a common problem in particle simulations. When the comparison should be invariant under permutations, orthogonal transformat…
physics.chem-ph2017★ 1 cited
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…